Protease |
I84V |
YES |
A |
3.2819599999999998 |
19.2% |
extended strand |
no hbonds |
017 " |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]- 1-BENZYL-2-HYDROXYPROPYLCARBAMATE |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
1 |
3.20 |
kinetic |
NR |
5 |
-2.20 |
-3.20 |
2IEN
|
2IEO
|
-1.602 |
-0.33 |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.3 |
0.204 |
0.20199999999999999 |
DIMERIC (AUTHOR) |
15066436
|
Protease |
V82A |
YES |
A |
3.2915900000000002 |
38.2% |
bend |
no hbonds |
017 " |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]- 1-BENZYL-2-HYDROXYPROPYLCARBAMATE |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
1 |
1.30 |
kinetic |
NR |
5 |
-0.30 |
-1.30 |
2IEN
|
2IDW
|
-1.395 |
-0.636 |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.3 |
0.204 |
0.20199999999999999 |
DIMERIC (AUTHOR) |
15066436
|
HIV-1 Protease |
D30N/N88D |
YES |
A |
3.1108599999999997 |
No reference PDB |
No reference PDB |
No reference PDB |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
KD |
0.0040 |
0.0260 |
ITC |
NR |
5 |
-0.0220 |
-6.50 |
None
|
3LZV
|
NA |
Not in interface |
P03369
|
HIV-1 M |
HYDROLASE |
X-RAY DIFFRACTION |
2.15 |
0.18100000000000002 |
0.23600000000000002 |
DIMERIC (AUTHOR) |
20660190
|
HIV-1 Protease PR |
G48V |
YES |
A |
3.13993 |
16.6% |
extended strand |
no hbonds |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
0.580 |
17 |
Kinetic |
26 |
5.6 |
-16.420 |
-29.3103 |
3TKW
|
3CYW
|
0.437 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.55 |
0.16699999999999998 |
0.231 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I50V |
YES |
A |
2.97832 |
116.9% |
h-bonded turn |
no hbonds |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
0.580 |
18 |
Kinetic |
26 |
5.6 |
-17.420 |
-31.0345 |
3TKW
|
None
|
-1.086 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.55 |
0.16699999999999998 |
0.231 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I54M |
NO |
A |
8.01463 |
38.8% |
extended strand |
no hbonds |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
0.580 |
1.60 |
Kinetic |
26 |
5.6 |
-1.020 |
-2.7586 |
3TKW
|
3D1Z
|
-0.611 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.55 |
0.16699999999999998 |
0.231 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I54V |
NO |
A |
8.01463 |
38.8% |
extended strand |
no hbonds |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
0.580 |
5 |
Kinetic |
26 |
5.6 |
-4.420 |
-8.6207 |
3TKW
|
3D20
|
-0.91 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.55 |
0.16699999999999998 |
0.231 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease |
M46L |
NO |
A |
7.51129 |
No reference PDB |
No reference PDB |
No reference PDB |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
0.490 |
4.90 |
Kinetic |
NR |
5 |
-4.410 |
-10 |
None
|
2HS2
|
NA |
Not in interface |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.22 |
0.14 |
0.195 |
DIMERIC (AUTHOR) |
16962136
|
HIV-1 protease |
N88S |
NO |
A |
7.53167 |
40.4% |
alpha helix |
no hbonds |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
KD |
0.0109 |
0.0870 |
ITC |
NR |
5 |
-0.0761 |
-7.9817 |
3LZS
|
3LZU
|
-0.291 |
Not in interface |
P24740
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.2 |
0.259 |
DIMERIC (AUTHOR) |
20660190
|
HIV-1 Protease |
V32I |
YES |
A |
3.92394 |
No reference PDB |
No reference PDB |
No reference PDB |
017 " |
Darunavir |
C27 H37 N3 O7 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N |
Bound ligand |
NON-POLYMER |
547.664 |
38 |
3.4561 |
8 |
3 |
13 |
4 |
223.657720718 |
140.42 |
Ki |
0.490 |
3.30 |
Kinetic |
NR |
5 |
-2.810 |
-6.7347 |
None
|
2HS1
|
NA |
Not in interface |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
0.84 |
0.124 |
0.149 |
DIMERIC (AUTHOR) |
16962136
|
Protease |
D30N |
YES |
A |
2.8144 |
39.5% |
bend |
saturated |
065 " |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE |
C28 H36 N2 O9 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
Bound ligand |
NON-POLYMER |
576.658 |
40 |
3.6026 |
9 |
2 |
13 |
5 |
233.904031441 |
132.86 |
Ki |
0.270 |
4.60 |
Kinetic |
37 |
5.6 |
-4.330 |
-17.0370 |
2Z4O
|
2QCI
|
-0.287 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.6 |
0.14400000000000002 |
0.205 |
DIMERIC (AUTHOR) |
17696515
|
Protease |
I50V |
YES |
A |
4.04513 |
114.9% |
h-bonded turn |
no hbonds |
065 " |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE |
C28 H36 N2 O9 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
Bound ligand |
NON-POLYMER |
576.658 |
40 |
3.6026 |
9 |
2 |
13 |
5 |
233.904031441 |
132.86 |
Ki |
0.270 |
2.10 |
Kinetic |
37 |
5.6 |
-1.830 |
-7.7778 |
2Z4O
|
2QD6
|
-0.958 |
-0.216 |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.6 |
0.14400000000000002 |
0.205 |
DIMERIC (AUTHOR) |
17696515
|
Protease |
I84V |
YES |
A |
3.6984800000000004 |
21.7% |
extended strand |
no hbonds |
065 " |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE |
C28 H36 N2 O9 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
Bound ligand |
NON-POLYMER |
576.658 |
40 |
3.6026 |
9 |
2 |
13 |
5 |
233.904031441 |
132.86 |
Ki |
0.270 |
0.850 |
Kinetic |
37 |
5.6 |
-0.580 |
-3.1481 |
2Z4O
|
2QD8
|
-1.631 |
-0.433 |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.6 |
0.14400000000000002 |
0.205 |
DIMERIC (AUTHOR) |
17696515
|
Protease |
V82A |
YES |
A |
3.3385 |
37.9% |
bend |
no hbonds |
065 " |
(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3- YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE- 5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE |
C28 H36 N2 O9 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)OCO5 |
Bound ligand |
NON-POLYMER |
576.658 |
40 |
3.6026 |
9 |
2 |
13 |
5 |
233.904031441 |
132.86 |
Ki |
0.270 |
0.80 |
Kinetic |
37 |
5.6 |
-0.530 |
-2.9630 |
2Z4O
|
2QD7
|
-1.388 |
-0.764 |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.6 |
0.14400000000000002 |
0.205 |
DIMERIC (AUTHOR) |
17696515
|
HIV-1 PROTEASE |
A82V/I84V |
YES |
A |
3.5003800000000003 |
nan |
nan |
nan |
0Q4 " |
N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L- ornithyl-L-valyl}amino)-4-methylpentyl]-L- phenylalanyl-L-alpha-glutamyl-L-alanyl-L- norleucinamide |
C40 H70 N11 O8 |
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[ |
Bound ligand |
peptide-like |
833.053 |
59 |
-2.3555 |
9 |
12 |
35 |
1 |
347.318381837 |
327.58 |
Ki |
24 |
275 |
Kinetics |
NR |
5 |
-251 |
-11.4583 |
2AOE
|
None
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 |
HYDROLASE |
X-RAY DIFFRACTION |
1.54 |
0.13 |
0.198 |
DIMERIC (AUTHOR) |
16218957
|
HIV-1 PROTEASE |
V82A |
YES |
A |
4.33814 |
No reference PDB |
No reference PDB |
No reference PDB |
0Q4 " |
N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L- ornithyl-L-valyl}amino)-4-methylpentyl]-L- phenylalanyl-L-alpha-glutamyl-L-alanyl-L- norleucinamide |
C40 H70 N11 O8 |
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=[ |
Bound ligand |
peptide-like |
833.053 |
59 |
-2.3555 |
9 |
12 |
35 |
1 |
347.318381837 |
327.58 |
Ki |
75 |
24 |
Kinetics |
NR |
5 |
51 |
3.1250 |
None
|
2AOE
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 |
HYDROLASE |
X-RAY DIFFRACTION |
1.54 |
0.13 |
0.198 |
DIMERIC (AUTHOR) |
16218957
|
PROTEASE RETROPEPSIN |
A71V/V82T/I84V |
YES |
A |
3.49979 |
No reference PDB |
No reference PDB |
No reference PDB |
0ZQ " |
N-{(3S)-3-[(tert-butoxycarbonyl)amino]-4- phenylbutyl}-L-phenylalanyl-L-alpha-glutamyl- L-phenylalaninamide |
C38 H49 N5 O7 |
CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)Cc3ccccc3 |
Bound ligand |
peptide-like |
687.825 |
50 |
3.2758 |
7 |
6 |
24 |
3 |
293.099162733 |
188.95 |
Ki |
1.50 |
4.10 |
Kinetics |
NR |
NR |
-2.60 |
-2.7333 |
None
|
1LZQ
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.2 |
0.203 |
0.252 |
DIMERIC (AUTHOR) |
12699382
|
Bifunctional P-450:NADPH-P450 reductase |
A328V |
YES |
A |
3.95612 |
1.4% |
bend |
no hbonds |
140 " |
N-Palmitoylglycine |
C18 H35 N O3 |
CCCCCCCCCCCCCCCC(=O)NCC(=O)O |
Bound ligand |
NON-POLYMER |
313.475 |
22 |
4.6685 |
2 |
2 |
17 |
0 |
135.610407108 |
66.4 |
KD |
320 |
45 |
Spectral Titrations |
NR |
7.4 |
275 |
7.1111 |
1JPZ
|
1ZOA
|
-0.508 |
Not in interface |
P14779
|
BACILLUS MEGATERIUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.65 |
0.177 |
0.193 |
MONOMERIC (AUTHOR) |
21875028
|
PROTEIN (HIV-1 PROTEASE) |
F82V |
YES |
A |
4.73264 |
45.2% |
bend |
no hbonds |
146 " |
[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N- 1H-BENZIMIDAZOL-2-YLBENZAMIDE] |
C49 H44 N8 O5 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O |
Bound ligand |
NON-POLYMER |
824.924 |
62 |
6.0584 |
7 |
6 |
14 |
9 |
356.638777634 |
179.57 |
Ki |
3.80 |
0.260 |
Kinetic |
20 |
NR |
3.540 |
14.6154 |
1BWB
|
None
|
-1.401 |
Not in interface |
P04585
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.19899999999999998 |
0.0 |
DIMERIC (AUTHOR) |
9790666
|
PROTEIN (HIV-1 PROTEASE) |
V82F/I84V |
YES |
A |
3.6307 |
No reference PDB |
No reference PDB |
No reference PDB |
146 " |
[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N- 1H-BENZIMIDAZOL-2-YLBENZAMIDE] |
C49 H44 N8 O5 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O |
Bound ligand |
NON-POLYMER |
824.924 |
62 |
6.0584 |
7 |
6 |
14 |
9 |
356.638777634 |
179.57 |
Ki |
0.10 |
3.80 |
Kinetic |
20 |
NR |
-3.70 |
-38 |
None
|
1BWB
|
NA |
Not in interface |
P04585
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.19899999999999998 |
0.0 |
DIMERIC (AUTHOR) |
9790666
|
PROTEIN (HIV-1 PROTEASE) |
V84I |
YES |
A |
3.6307 |
19.6% |
extended strand |
no hbonds |
146 " |
[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3,3'-{{TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N- 1H-BENZIMIDAZOL-2-YLBENZAMIDE] |
C49 H44 N8 O5 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4[nH]c5ccccc5n4)Cc6cccc(c6)C(=O)Nc7[nH]c8ccccc8n7)Cc9ccccc9)O)O |
Bound ligand |
NON-POLYMER |
824.924 |
62 |
6.0584 |
7 |
6 |
14 |
9 |
356.638777634 |
179.57 |
Ki |
3.80 |
0.050 |
Kinetic |
20 |
NR |
3.750 |
76 |
1BWB
|
None
|
-0.818 |
Not in interface |
P04585
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.19899999999999998 |
0.0 |
DIMERIC (AUTHOR) |
9790666
|
Androgen Receptor |
W741L |
YES |
A |
3.8949800000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
198 " |
R-bicalutamide |
C18 H14 F4 N2 O4 S |
C[C@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O |
Bound ligand |
NON-POLYMER |
430.373 |
29 |
3.85198 |
5 |
2 |
7 |
2 |
162.863887723 |
107.26 |
Ki |
145 |
76 |
Radio-competition |
NR |
NR |
69 |
1.9079 |
None
|
1Z95
|
NA |
Not in interface |
P10275
|
HOMO SAPIENS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
1.8 |
0.223 |
0.256 |
MONOMERIC (AUTHOR) |
15833816
|
Dihydrofolate reductase-thymidylate synthase |
A16C |
YES |
A |
3.72039 |
0% |
extended strand |
no hbonds |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
1.80 |
Kinetic |
NR |
7 |
-0.20 |
-1.1250 |
3UM8
|
None
|
-0.297 |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16C/S108T |
YES |
A |
3.20723 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
93 |
Kinetic |
NR |
7 |
-91.40 |
-58.1250 |
3UM8
|
None
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16G |
YES |
A |
3.72039 |
0% |
extended strand |
no hbonds |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
5.50 |
Kinetic |
NR |
7 |
-3.90 |
-3.4375 |
3UM8
|
None
|
-1.379 |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16G/S108T |
YES |
A |
3.20723 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
135 |
Kinetic |
NR |
7 |
-133.40 |
-84.3750 |
3UM8
|
None
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16S |
YES |
A |
3.72039 |
0% |
extended strand |
no hbonds |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
132 |
Kinetic |
NR |
7 |
-130.40 |
-82.50 |
3UM8
|
None
|
-1.443 |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16S/S108T |
YES |
A |
3.20723 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
733 |
Kinetic |
NR |
7 |
-731.40 |
-458.1250 |
3UM8
|
None
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16T/S108T |
YES |
A |
3.20723 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
1623 |
Kinetic |
NR |
7 |
-1621.40 |
-1014.3750 |
3UM8
|
None
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16V/S108T |
YES |
A |
3.20723 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
1518 |
Kinetic |
NR |
7 |
-1516.40 |
-948.750 |
3UM8
|
3UM6
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
C59R/S108N |
YES |
A |
3.20723 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
0.30 |
6.20 |
Kinetic |
25 |
7 |
-5.90 |
-20.6667 |
3UM8
|
None
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
12704428
|
Dihydrofolate reductase-thymidylate synthase |
N51I/C59R/S108N/I164L |
YES |
A |
3.1938299999999997 |
nan |
nan |
nan |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
0.30 |
254 |
Kinetic |
25 |
7 |
-253.70 |
-846.6667 |
3UM8
|
None
|
NA |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
12704428
|
Dihydrofolate reductase-thymidylate synthase |
S108N |
YES |
A |
3.20723 |
0% |
alpha helix |
no hbonds |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
13 |
Kinetic |
NR |
7 |
-11.40 |
-8.1250 |
3UM8
|
None
|
-0.752 |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
S108T |
YES |
A |
3.20723 |
0% |
alpha helix |
no hbonds |
1CY " |
Cycloguanil |
C11 H14 Cl N5 |
CC1(N=C(N=C(N1c2ccc(cc2)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
251.715 |
17 |
1.5255 |
5 |
2 |
1 |
2 |
104.783808801 |
80.0 |
Ki |
1.60 |
4.70 |
Kinetic |
NR |
7 |
-3.10 |
-2.9375 |
3UM8
|
None
|
-0.464 |
Not in interface |
A7UD81
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.6 |
0.212 |
0.258 |
DIMERIC (AUTHOR) |
22526319
|
PROTEASE RETROPEPSIN |
A71V |
NO |
A |
16.27 |
8% |
extended strand |
no hbonds |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
1.40 |
7 |
ITC |
25 |
4.7 |
-5.60 |
-5 |
2Q64
|
2PYN
|
-0.042 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17,977,555
|
PROTEASE RETROPEPSIN |
A71V/N30D |
YES |
A |
2.78114 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
1.40 |
0.20 |
ITC |
25 |
4.7 |
1.20 |
7 |
2Q64
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17,977,555
|
PROTEASE RETROPEPSIN |
D30N |
YES |
A |
2.78114 |
No reference PDB |
No reference PDB |
No reference PDB |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
0.070 |
1.40 |
ITC |
25 |
4.7 |
-1.330 |
-20 |
None
|
2Q64
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17977555
|
HIV-1 Subtype C Protease |
D30N |
YES |
A |
3.9862900000000003 |
40.2% |
bend |
unsaturated |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
151 |
Kinetic |
37 |
4.7 |
-148.30 |
-55.9259 |
2R5Q
|
None
|
-0.264 |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N/L90M |
YES |
A |
3.9862900000000003 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
41.60 |
Kinetic |
37 |
4.7 |
-38.90 |
-15.4074 |
2R5Q
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N/N88D |
YES |
A |
3.9862900000000003 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
40.10 |
Kinetic |
37 |
4.7 |
-37.40 |
-14.8519 |
2R5Q
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N/N88D/L90M |
YES |
A |
3.9862900000000003 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
141 |
Kinetic |
37 |
4.7 |
-138.30 |
-52.2222 |
2R5Q
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
PROTEASE RETROPEPSIN |
L63P/L90M |
NO |
A |
9.1438 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
7 |
8.50 |
ITC |
25 |
4.7 |
-1.50 |
-1.2143 |
2PYN
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.85 |
0.187 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
17,977,555
|
PROTEASE RETROPEPSIN |
L90M |
NO |
A |
9.096739999999999 |
3.7% |
alpha helix |
no hbonds |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
1.40 |
9.90 |
ITC |
25 |
4.7 |
-8.50 |
-7.0714 |
2Q64
|
2Q63
|
-1.707 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17,977,555
|
HIV-1 Subtype C Protease |
L90M |
NO |
A |
9.51005 |
4.5% |
alpha helix |
no hbonds |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
5.20 |
Kinetic |
37 |
4.7 |
-2.50 |
-1.9259 |
2R5Q
|
None
|
-1.509 |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
PROTEASE RETROPEPSIN |
L90M/N30D |
YES |
A |
2.78114 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
1.40 |
0.630 |
ITC |
25 |
4.7 |
0.770 |
2.2222 |
2Q64
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17,977,555
|
PROTEASE RETROPEPSIN |
N88D |
NO |
A |
7.551410000000001 |
45% |
alpha helix |
no hbonds |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
1.40 |
18 |
ITC |
25 |
4.7 |
-16.60 |
-12.8571 |
2Q64
|
2PYM
|
-1.697 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17,977,555
|
HIV-1 Subtype C Protease |
N88D |
NO |
A |
7.83299 |
44.7% |
alpha helix |
saturated |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
6.20 |
Kinetic |
37 |
4.7 |
-3.50 |
-2.2963 |
2R5Q
|
None
|
-1.907 |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
N88D/L90M |
NO |
A |
7.83299 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
Ki |
2.70 |
14 |
Kinetic |
37 |
4.7 |
-11.30 |
-5.1852 |
2R5Q
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.253 |
0.28300000000000003 |
DIMERIC (AUTHOR) |
18092815
|
PROTEASE RETROPEPSIN |
N88D/N30D |
YES |
A |
2.78114 |
nan |
nan |
nan |
1UN " |
Nelfinavir |
C32 H45 N3 O4 S |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[N@@]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O |
Bound ligand |
NON-POLYMER |
567.782 |
40 |
4.74762 |
6 |
4 |
12 |
4 |
242.669857074 |
101.9 |
KD |
1.40 |
0.20 |
ITC |
25 |
4.7 |
1.20 |
7 |
2Q64
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.179 |
0.258 |
DIMERIC (AUTHOR) |
17,977,555
|
Aldose reductase |
C298A/W219Y |
YES |
A |
3.51802 |
nan |
nan |
nan |
2CL " |
2,6-Dichlorophenylacetic acid |
C8 H6 Cl2 O2 |
c1cc(c(c(c1)Cl)CC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
205.038 |
12 |
2.6205 |
1 |
1 |
2 |
1 |
79.7235756543 |
37.3 |
Ki |
4400 |
1000 |
Kinetic |
25 |
7 |
3400 |
4.40 |
2IS7
|
2IPW
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.7 |
0.16899999999999998 |
0.2 |
MONOMERIC (AUTHOR) |
17083960
|
HIV-1 PROTEASE |
I84V |
YES |
A |
3.7219599999999997 |
22.7% |
extended strand |
no hbonds |
2NC " |
N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}- L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]- L-ornithinamide |
C35 H68 N11 O8 |
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C) |
Bound ligand |
peptide-like |
770.983 |
54 |
-3.6098 |
9 |
12 |
35 |
0 |
318.626229745 |
327.58 |
Ki |
2170 |
13000 |
Kinetics |
NR |
5 |
-10830 |
-5.9908 |
2AOD
|
2AOC
|
-1.59 |
-0.404 |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 |
HYDROLASE |
X-RAY DIFFRACTION |
1.4 |
0.154 |
0.196 |
DIMERIC (AUTHOR) |
16218957
|
HIV-1 PROTEASE |
V82A |
YES |
A |
3.63441 |
56.8% |
bend |
no hbonds |
2NC " |
N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}- L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]- L-ornithinamide |
C35 H68 N11 O8 |
CCCC[C@@H](CN[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C) |
Bound ligand |
peptide-like |
770.983 |
54 |
-3.6098 |
9 |
12 |
35 |
0 |
318.626229745 |
327.58 |
Ki |
2170 |
530 |
Kinetics |
NR |
5 |
1640 |
4.0943 |
2AOD
|
2AOG
|
-1.173 |
-0.746 |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (BH5 |
HYDROLASE |
X-RAY DIFFRACTION |
1.4 |
0.154 |
0.196 |
DIMERIC (AUTHOR) |
16218957
|
Aldose reductase |
L300P |
YES |
A |
3.22877 |
29.1% |
loop or irregular |
no hbonds |
388 " |
IDD388 |
C16 H12 Br Cl F N O4 |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.626 |
24 |
3.4831 |
3 |
2 |
7 |
2 |
150.065300384 |
75.63 |
KD |
30.920 |
2554 |
ITC |
24.85 |
8 |
-2523.080 |
-82.6003 |
2IKI
|
None
|
-0.699 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.14800000000000002 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
T113A |
YES |
A |
2.90024 |
0% |
loop or irregular |
no hbonds |
388 " |
IDD388 |
C16 H12 Br Cl F N O4 |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.626 |
24 |
3.4831 |
3 |
2 |
7 |
2 |
150.065300384 |
75.63 |
KD |
31.20 |
115 |
ITC |
25 |
8 |
-83.80 |
-3.6859 |
2IKI
|
3LQG
|
-0.791 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.14800000000000002 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
21185307
|
Aldose reductase |
T113C |
YES |
A |
2.90024 |
0% |
loop or irregular |
no hbonds |
388 " |
IDD388 |
C16 H12 Br Cl F N O4 |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.626 |
24 |
3.4831 |
3 |
2 |
7 |
2 |
150.065300384 |
75.63 |
KD |
31.20 |
39.630 |
ITC |
25 |
8 |
-8.430 |
-1.2702 |
2IKI
|
3LEP
|
-0.554 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.14800000000000002 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
21185307
|
Aldose reductase |
T113V |
YES |
A |
2.90024 |
0% |
loop or irregular |
no hbonds |
388 " |
IDD388 |
C16 H12 Br Cl F N O4 |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.626 |
24 |
3.4831 |
3 |
2 |
7 |
2 |
150.065300384 |
75.63 |
KD |
31.20 |
420 |
ITC |
25 |
8 |
-388.80 |
-13.4615 |
2IKI
|
3M4H
|
-0.014 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.14800000000000002 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
21185307
|
Aldose reductase |
T113Y |
YES |
A |
2.90024 |
0% |
loop or irregular |
no hbonds |
388 " |
IDD388 |
C16 H12 Br Cl F N O4 |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.626 |
24 |
3.4831 |
3 |
2 |
7 |
2 |
150.065300384 |
75.63 |
KD |
30.920 |
1006 |
ITC |
24.85 |
8 |
-975.080 |
-32.5356 |
2IKI
|
None
|
-0.513 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.14800000000000002 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
V47I |
YES |
A |
3.15657 |
1.3% |
310 helix |
no hbonds |
388 " |
IDD388 |
C16 H12 Br Cl F N O4 |
c1cc(c(cc1Cl)OCC(=O)O)C(=O)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.626 |
24 |
3.4831 |
3 |
2 |
7 |
2 |
150.065300384 |
75.63 |
KD |
30.920 |
18.270 |
ITC |
24.85 |
8 |
12.650 |
1.6924 |
2IKI
|
None
|
-0.534 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.14800000000000002 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
C303D |
YES |
A |
3.31665 |
0.2% |
310 helix |
no hbonds |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
2453 |
ITC |
24.85 |
8 |
-2415.140 |
-64.7913 |
2PZN
|
2PDU
|
-1.089 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
F121P |
NO |
A |
6.62407 |
26.7% |
bend |
no hbonds |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
243.90 |
ITC |
24.85 |
8 |
-206.040 |
-6.4422 |
2PZN
|
2PDC
|
-1.768 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300A |
YES |
A |
3.01907 |
25.3% |
loop or irregular |
no hbonds |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
81.720 |
ITC |
24.85 |
8 |
-43.860 |
-2.1585 |
2PZN
|
2PDJ
|
-1.526 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300P |
YES |
A |
3.01907 |
25.3% |
loop or irregular |
no hbonds |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
413 |
ITC |
24.85 |
8 |
-375.140 |
-10.9086 |
2PZN
|
None
|
-0.999 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R |
NO |
A |
6.56553 |
38.2% |
310 helix |
no hbonds |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
2659 |
ITC |
24.85 |
8 |
-2621.140 |
-70.2324 |
2PZN
|
2PDP
|
-0.163 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R/C303D |
YES |
A |
3.31665 |
nan |
nan |
nan |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
2453 |
ITC |
24.85 |
8 |
-2415.140 |
-64.7913 |
2PZN
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
T113Y |
YES |
A |
3.72488 |
0% |
loop or irregular |
saturated |
393 " |
ID 393 |
C16 H13 Cl N2 O6 |
c1cc(cc(c1)[N+](=O)[O-])CNC(=O)c2ccc(cc2OCC(=O)O)Cl |
Bound ligand |
NON-POLYMER |
364.737 |
25 |
2.3487 |
5 |
2 |
8 |
2 |
146.685193098 |
118.77 |
KD |
37.860 |
1924 |
ITC |
24.85 |
8 |
-1886.140 |
-50.8188 |
2PZN
|
None
|
-0.828 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.0 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
TRIOSEPHOSPHATE ISOMERASE |
F96H |
NO |
A |
5.89896 |
19.3% |
alpha helix |
no hbonds |
3PG " |
3-PHOSPHOGLYCERIC ACID |
C3 H7 O7 P |
C([C@H](C(=O)O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
186.057 |
11 |
-1.4588 |
4 |
4 |
4 |
0 |
61.4707482694 |
124.29 |
Ki |
1.90 |
>5 |
Kinetic |
NR |
7.6 |
-3.10 |
-2.6316 |
2VFI
|
2VFG
|
-1.483 |
Not in interface |
Q07412
|
PLASMODIUM FALCIPARUM |
ISOMERASE |
X-RAY DIFFRACTION |
2.25 |
0.20890999999999998 |
0.26022 |
DIMERIC (AUTHOR) |
19622869
|
TRIOSEPHOSPHATE ISOMERASE |
F96S |
NO |
A |
5.89896 |
19.3% |
alpha helix |
no hbonds |
3PG " |
3-PHOSPHOGLYCERIC ACID |
C3 H7 O7 P |
C([C@H](C(=O)O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
186.057 |
11 |
-1.4588 |
4 |
4 |
4 |
0 |
61.4707482694 |
124.29 |
Ki |
1.90 |
>5 |
Kinetic |
NR |
7.6 |
-3.10 |
-2.6316 |
2VFI
|
2VFE
|
-3.02 |
Not in interface |
Q07412
|
PLASMODIUM FALCIPARUM |
ISOMERASE |
X-RAY DIFFRACTION |
2.25 |
0.20890999999999998 |
0.26022 |
DIMERIC (AUTHOR) |
19622869
|
TRIOSEPHOSPHATE ISOMERASE |
F96W |
NO |
A |
5.89896 |
19.3% |
alpha helix |
no hbonds |
3PG " |
3-PHOSPHOGLYCERIC ACID |
C3 H7 O7 P |
C([C@H](C(=O)O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
186.057 |
11 |
-1.4588 |
4 |
4 |
4 |
0 |
61.4707482694 |
124.29 |
Ki |
1.90 |
>5 |
Kinetic |
NR |
7.6 |
-3.10 |
-2.6316 |
2VFI
|
2VFH
|
-0.645 |
Not in interface |
Q07412
|
PLASMODIUM FALCIPARUM |
ISOMERASE |
X-RAY DIFFRACTION |
2.25 |
0.20890999999999998 |
0.26022 |
DIMERIC (AUTHOR) |
19622869
|
Protease |
I50V |
YES |
A |
3.77388 |
113.8% |
h-bonded turn |
no hbonds |
478 " |
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER |
C25 H35 N3 O6 S |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Bound ligand |
NON-POLYMER |
505.627 |
35 |
3.4836 |
7 |
3 |
13 |
3 |
206.820122414 |
131.19 |
Ki |
0.150 |
4.50 |
Kinetic |
37 |
5.6 |
-4.350 |
-30 |
3NU3
|
3NU5
|
-0.858 |
-0.448 |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.02 |
0.12300000000000001 |
0.142 |
DIMERIC (AUTHOR) |
20695887
|
Protease |
I54M |
NO |
A |
7.61412 |
36.8% |
extended strand |
no hbonds |
478 " |
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER |
C25 H35 N3 O6 S |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Bound ligand |
NON-POLYMER |
505.627 |
35 |
3.4836 |
7 |
3 |
13 |
3 |
206.820122414 |
131.19 |
Ki |
0.150 |
0.50 |
Kinetic |
37 |
5.6 |
-0.350 |
-3.3333 |
3NU3
|
3NU6
|
-0.619 |
-0.556 |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.02 |
0.12300000000000001 |
0.142 |
DIMERIC (AUTHOR) |
20695887
|
Protease |
I54V |
NO |
A |
7.61412 |
36.8% |
extended strand |
no hbonds |
478 " |
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER |
C25 H35 N3 O6 S |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Bound ligand |
NON-POLYMER |
505.627 |
35 |
3.4836 |
7 |
3 |
13 |
3 |
206.820122414 |
131.19 |
Ki |
0.150 |
0.410 |
Kinetic |
37 |
5.6 |
-0.260 |
-2.7333 |
3NU3
|
3NUJ
|
-0.905 |
-0.834 |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.02 |
0.12300000000000001 |
0.142 |
DIMERIC (AUTHOR) |
20695887
|
Protease |
I84V |
YES |
A |
3.87397 |
21.6% |
extended strand |
no hbonds |
478 " |
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER |
C25 H35 N3 O6 S |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Bound ligand |
NON-POLYMER |
505.627 |
35 |
3.4836 |
7 |
3 |
13 |
3 |
206.820122414 |
131.19 |
Ki |
0.150 |
0.90 |
Kinetic |
37 |
5.6 |
-0.750 |
-6 |
3NU3
|
3NU9
|
-1.52 |
-0.38 |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.02 |
0.12300000000000001 |
0.142 |
DIMERIC (AUTHOR) |
20695887
|
Protease |
L90M |
NO |
A |
9.45467 |
6.7% |
alpha helix |
no hbonds |
478 " |
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER |
C25 H35 N3 O6 S |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Bound ligand |
NON-POLYMER |
505.627 |
35 |
3.4836 |
7 |
3 |
13 |
3 |
206.820122414 |
131.19 |
Ki |
0.150 |
0.160 |
Kinetic |
37 |
5.6 |
-0.010 |
-1.0667 |
3NU3
|
3NUO
|
-1.395 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.02 |
0.12300000000000001 |
0.142 |
DIMERIC (AUTHOR) |
20695887
|
Protease |
V32I |
YES |
A |
4.08087 |
4.9% |
extended strand |
no hbonds |
478 " |
{3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]- 1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO- FURAN-3-YL ESTER |
C25 H35 N3 O6 S |
CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N |
Bound ligand |
NON-POLYMER |
505.627 |
35 |
3.4836 |
7 |
3 |
13 |
3 |
206.820122414 |
131.19 |
Ki |
0.150 |
1.50 |
Kinetic |
37 |
5.6 |
-1.350 |
-10 |
3NU3
|
3NU4
|
-0.624 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.02 |
0.12300000000000001 |
0.142 |
DIMERIC (AUTHOR) |
20695887
|
Aldose reductase |
C303D |
YES |
A |
3.6723199999999996 |
0% |
310 helix |
unsaturated |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
1924 |
ITC |
24.85 |
8 |
-1890.470 |
-57.3814 |
2PDG
|
2PDQ
|
-0.953 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
F121P |
NO |
A |
7.40537 |
24% |
bend |
no hbonds |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
81.720 |
ITC |
24.85 |
8 |
-48.190 |
-2.4372 |
2PDG
|
None
|
-1.589 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300A |
YES |
A |
3.0880099999999997 |
38.1% |
loop or irregular |
no hbonds |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
22.360 |
ITC |
24.85 |
8 |
11.170 |
1.4996 |
2PDG
|
None
|
-1.071 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300P |
YES |
A |
3.0880099999999997 |
38.1% |
loop or irregular |
no hbonds |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
215 |
ITC |
24.85 |
8 |
-181.470 |
-6.4122 |
2PDG
|
2PDH
|
-0.532 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R |
NO |
A |
7.0635699999999995 |
35.6% |
310 helix |
no hbonds |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
3677 |
ITC |
24.85 |
8 |
-3643.470 |
-109.6630 |
2PDG
|
2PDN
|
-0.216 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R/C303D |
YES |
A |
3.6723199999999996 |
nan |
nan |
nan |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
3391 |
ITC |
24.85 |
8 |
-3357.470 |
-101.1333 |
2PDG
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
T113Y |
YES |
A |
3.4889900000000003 |
0% |
loop or irregular |
no hbonds |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
2660 |
ITC |
24.85 |
8 |
-2626.470 |
-79.3319 |
2PDG
|
None
|
-0.725 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
V47I |
YES |
A |
4.69667 |
9.5% |
310 helix |
no hbonds |
47D " |
Uracil-type |
C14 H10 Cl N3 O4 S |
c1cc2c(cc1Cl)nc(s2)CN3C(=O)C=CN(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
351.765 |
23 |
1.406 |
7 |
1 |
4 |
3 |
137.566304666 |
94.19 |
KD |
33.530 |
254 |
ITC |
24.85 |
8 |
-220.470 |
-7.5753 |
2PDG
|
None
|
-0.423 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.42 |
0.14400000000000002 |
0.295 |
MONOMERIC (AUTHOR) |
18495158
|
4-hydroxybenzoyl-CoA Thioesterase |
D17N |
YES |
A |
3.27002 |
27.8% |
loop or irregular |
no hbonds |
4CA " |
4-HYDROXYBENZYL COENZYME A |
C28 H42 N7 O17 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCc4ccc(cc4)O)O |
Bound ligand |
NON-POLYMER |
873.656 |
56 |
-0.4324 |
19 |
10 |
23 |
4 |
322.108386225 |
366.79 |
KD |
1090 |
1000 |
Fluorescence Quenching |
25 |
7.5 |
90 |
1.090 |
1LO8
|
None
|
-1.59 |
Not in interface |
P56653
|
PSEUDOMONAS SP. CBS3 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.192 |
0.247 |
TETRAMERIC (AUTHOR) |
11997398
|
4-hydroxybenzoyl-CoA Thioesterase |
D17N |
YES |
A |
3.10437 |
29.2% |
loop or irregular |
unsaturated |
4CO " |
4-HYDROXYPHENACYL COENZYME A |
C29 H42 N7 O18 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc |
Bound ligand |
NON-POLYMER |
901.666 |
58 |
-0.5978 |
20 |
10 |
24 |
4 |
332.634850439 |
383.86 |
KD |
330 |
420 |
Fluorescence Quenching |
25 |
7.5 |
-90 |
-1.2727 |
1LO7
|
None
|
-1.576 |
Not in interface |
P56653
|
PSEUDOMONAS SP. CBS3 |
HYDROLASE |
X-RAY DIFFRACTION |
1.5 |
0.161 |
0.198 |
TETRAMERIC (AUTHOR) |
11997398
|
Putative ABC transporter amino acid-binding protein |
E134A |
YES |
A |
3.40721 |
0% |
alpha helix |
unsaturated |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
1200 |
Tyrosine fluorescence |
25 |
7 |
400 |
1.3333 |
2Q88
|
None
|
-1.197 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
E21A |
YES |
A |
2.82839 |
11.7% |
loop or irregular |
unsaturated |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
59000 |
Tyrosine fluorescence |
25 |
7 |
-57400 |
-36.8750 |
2Q88
|
None
|
-0.748 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24A |
YES |
A |
3.53473 |
0% |
h-bonded turn |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
1300 |
Tyrosine fluorescence |
25 |
7 |
300 |
1.2308 |
2Q88
|
None
|
-3.287 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24D |
YES |
A |
3.53473 |
0% |
h-bonded turn |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
6700 |
Tyrosine fluorescence |
25 |
7 |
-5100 |
-4.1875 |
2Q88
|
None
|
-3.888 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24E |
YES |
A |
3.53473 |
0% |
h-bonded turn |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
1400 |
Tyrosine fluorescence |
25 |
7 |
200 |
1.1429 |
2Q88
|
None
|
-3.692 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24W |
YES |
A |
3.53473 |
0% |
h-bonded turn |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
<20 |
Tyrosine fluorescence |
25 |
7 |
1580 |
80 |
2Q88
|
None
|
-0.499 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24Y |
YES |
A |
3.53473 |
0% |
h-bonded turn |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
<20 |
Tyrosine fluorescence |
25 |
7 |
1580 |
80 |
2Q88
|
None
|
-1.224 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80D |
YES |
A |
2.93755 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
43000 |
Tyrosine fluorescence |
25 |
7 |
-41400 |
-26.8750 |
2Q88
|
None
|
-2.933 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80E |
YES |
A |
2.93755 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
6500 |
Tyrosine fluorescence |
25 |
7 |
-4900 |
-4.0625 |
2Q88
|
None
|
-2.663 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80W |
YES |
A |
2.93755 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
<20 |
Tyrosine fluorescence |
25 |
7 |
1580 |
80 |
2Q88
|
None
|
-0.416 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80Y |
YES |
A |
2.93755 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
<20 |
Tyrosine fluorescence |
25 |
7 |
1580 |
80 |
2Q88
|
None
|
-0.801 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
Y60A |
YES |
A |
3.3805699999999996 |
4.1% |
310 helix |
saturated |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
6000 |
Tyrosine fluorescence |
25 |
7 |
-4400 |
-3.750 |
2Q88
|
None
|
-2.199 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
Y60F |
YES |
A |
3.3805699999999996 |
4.1% |
310 helix |
saturated |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
2100 |
Tyrosine fluorescence |
25 |
7 |
-500 |
-1.3125 |
2Q88
|
None
|
-0.963 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
Y60W |
YES |
A |
3.3805699999999996 |
4.1% |
310 helix |
saturated |
4CS " |
Ectoine |
C6 H10 N2 O2 |
CC1=N[C@@H](CCN1)C(=O)O |
Bound ligand |
NON-POLYMER |
142.156 |
10 |
-0.1487 |
3 |
2 |
1 |
1 |
58.959070968 |
61.69 |
KD |
1600 |
110 |
Tyrosine fluorescence |
25 |
7 |
1490 |
14.5455 |
2Q88
|
None
|
-0.64 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.228 |
0.249 |
MONOMERIC (AUTHOR) |
17996893
|
P4397 |
Q121A |
YES |
A |
2.69889 |
34.7% |
loop or irregular |
unsaturated |
5GP " |
c-di-GMP |
C10 H14 N5 O8 P |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
363.221 |
24 |
-3.376 |
10 |
6 |
4 |
3 |
132.465071859 |
206.04 |
KD |
165 |
292 |
ITC |
25 |
8 |
-127 |
-1.7697 |
3KYF
|
None
|
-0.634 |
Not in interface |
Q88EQ6
|
PSEUDOMONAS PUTIDA |
UNKNOWN FUNCTION |
X-RAY DIFFRACTION |
2.1 |
0.19399999999999998 |
0.244 |
MONOMERIC (AUTHOR) |
20226196
|
P4397 |
R122A |
YES |
A |
2.9104200000000002 |
23.7% |
loop or irregular |
no hbonds |
5GP " |
c-di-GMP |
C10 H14 N5 O8 P |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
363.221 |
24 |
-3.376 |
10 |
6 |
4 |
3 |
132.465071859 |
206.04 |
KD |
165 |
3170 |
ITC |
25 |
8 |
-3005 |
-19.2121 |
3KYF
|
None
|
-0.287 |
Not in interface |
Q88EQ6
|
PSEUDOMONAS PUTIDA |
UNKNOWN FUNCTION |
X-RAY DIFFRACTION |
2.1 |
0.19399999999999998 |
0.244 |
MONOMERIC (AUTHOR) |
20226196
|
P4397 |
R122L |
YES |
A |
2.9104200000000002 |
23.7% |
loop or irregular |
no hbonds |
5GP " |
c-di-GMP |
C10 H14 N5 O8 P |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
363.221 |
24 |
-3.376 |
10 |
6 |
4 |
3 |
132.465071859 |
206.04 |
KD |
165 |
707 |
ITC |
25 |
8 |
-542 |
-4.2848 |
3KYF
|
None
|
0.463 |
Not in interface |
Q88EQ6
|
PSEUDOMONAS PUTIDA |
UNKNOWN FUNCTION |
X-RAY DIFFRACTION |
2.1 |
0.19399999999999998 |
0.244 |
MONOMERIC (AUTHOR) |
20226196
|
P4397 |
S159A |
YES |
A |
3.6642699999999997 |
0% |
loop or irregular |
saturated |
5GP " |
c-di-GMP |
C10 H14 N5 O8 P |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
363.221 |
24 |
-3.376 |
10 |
6 |
4 |
3 |
132.465071859 |
206.04 |
KD |
165 |
735 |
ITC |
25 |
8 |
-570 |
-4.4545 |
3KYF
|
None
|
-0.8 |
Not in interface |
Q88EQ6
|
PSEUDOMONAS PUTIDA |
UNKNOWN FUNCTION |
X-RAY DIFFRACTION |
2.1 |
0.19399999999999998 |
0.244 |
MONOMERIC (AUTHOR) |
20226196
|
Aldo-keto reductase family 1 member C1 |
F311A |
YES |
A |
3.79342 |
0% |
310 helix |
no hbonds |
5P3 " |
CPSA |
C13 H9 Cl O3 |
c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O |
Bound ligand |
NON-POLYMER |
248.662 |
17 |
3.4108 |
2 |
2 |
2 |
2 |
102.906695271 |
57.53 |
Ki |
0.860 |
1.50 |
Kinetic |
25 |
NR |
-0.640 |
-1.7442 |
3NTY
|
None
|
-0.874 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.87 |
0.185 |
0.253 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
F311L |
YES |
A |
3.79342 |
0% |
310 helix |
no hbonds |
5P3 " |
CPSA |
C13 H9 Cl O3 |
c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O |
Bound ligand |
NON-POLYMER |
248.662 |
17 |
3.4108 |
2 |
2 |
2 |
2 |
102.906695271 |
57.53 |
Ki |
0.860 |
0.850 |
Kinetic |
25 |
NR |
0.010 |
1.0118 |
3NTY
|
None
|
0.249 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.87 |
0.185 |
0.253 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L306A |
YES |
A |
3.78415 |
0% |
loop or irregular |
no hbonds |
5P3 " |
CPSA |
C13 H9 Cl O3 |
c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O |
Bound ligand |
NON-POLYMER |
248.662 |
17 |
3.4108 |
2 |
2 |
2 |
2 |
102.906695271 |
57.53 |
Ki |
0.860 |
70 |
Kinetic |
25 |
NR |
-69.140 |
-81.3953 |
3NTY
|
None
|
-2.385 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.87 |
0.185 |
0.253 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L308A |
YES |
A |
3.4095199999999997 |
1.7% |
loop or irregular |
no hbonds |
5P3 " |
CPSA |
C13 H9 Cl O3 |
c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O |
Bound ligand |
NON-POLYMER |
248.662 |
17 |
3.4108 |
2 |
2 |
2 |
2 |
102.906695271 |
57.53 |
Ki |
0.860 |
1.20 |
Kinetic |
25 |
NR |
-0.340 |
-1.3953 |
3NTY
|
None
|
-1.395 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.87 |
0.185 |
0.253 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L308V |
YES |
A |
3.4095199999999997 |
1.7% |
loop or irregular |
no hbonds |
5P3 " |
CPSA |
C13 H9 Cl O3 |
c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O |
Bound ligand |
NON-POLYMER |
248.662 |
17 |
3.4108 |
2 |
2 |
2 |
2 |
102.906695271 |
57.53 |
Ki |
0.860 |
1.70 |
Kinetic |
25 |
NR |
-0.840 |
-1.9767 |
3NTY
|
None
|
-0.403 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.87 |
0.185 |
0.253 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L54V |
YES |
A |
3.45062 |
11.2% |
310 helix |
no hbonds |
5P3 " |
CPSA |
C13 H9 Cl O3 |
c1ccc(cc1)c2cc(c(c(c2)Cl)O)C(=O)O |
Bound ligand |
NON-POLYMER |
248.662 |
17 |
3.4108 |
2 |
2 |
2 |
2 |
102.906695271 |
57.53 |
Ki |
0.860 |
4.80 |
Kinetic |
25 |
NR |
-3.940 |
-5.5814 |
3NTY
|
None
|
-1.745 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.87 |
0.185 |
0.253 |
MONOMERIC (AUTHOR) |
21414777
|
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 |
I315T/E255V |
YES |
A |
4.12495 |
nan |
nan |
nan |
627 " |
N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN- 1-YL)BENZAMIDE |
C26 H26 N6 O3 |
CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC |
Bound ligand |
NON-POLYMER |
470.523 |
35 |
3.6277 |
7 |
0 |
7 |
5 |
202.900839376 |
91.86 |
KD |
5 |
14 |
Competition |
NR |
7.5 |
-9 |
-2.80 |
2V7A
|
None
|
NA |
Not in interface |
P00519
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.207 |
0.24600000000000002 |
MONOMERIC (AUTHOR) |
17804707
|
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 |
I315T/M351T |
YES |
A |
4.12495 |
nan |
nan |
nan |
627 " |
N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN- 1-YL)BENZAMIDE |
C26 H26 N6 O3 |
CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC |
Bound ligand |
NON-POLYMER |
470.523 |
35 |
3.6277 |
7 |
0 |
7 |
5 |
202.900839376 |
91.86 |
KD |
5 |
15 |
Competition |
NR |
7.5 |
-10 |
-3 |
2V7A
|
None
|
NA |
Not in interface |
P00519
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.207 |
0.24600000000000002 |
MONOMERIC (AUTHOR) |
17804707
|
PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 |
T315I |
YES |
A |
4.12495 |
No reference PDB |
No reference PDB |
No reference PDB |
627 " |
N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4- C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN- 1-YL)BENZAMIDE |
C26 H26 N6 O3 |
CN1CCN(CC1)c2ccc(cc2)C(=O)/N=C/3c4cn(cc4N=N3)C(=O)[C@@H](c5ccccc5)OC |
Bound ligand |
NON-POLYMER |
470.523 |
35 |
3.6277 |
7 |
0 |
7 |
5 |
202.900839376 |
91.86 |
KD |
21 |
5 |
Competition |
NR |
7.5 |
16 |
4.20 |
None
|
2V7A
|
NA |
Not in interface |
P00519
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.207 |
0.24600000000000002 |
MONOMERIC (AUTHOR) |
17804707
|
Putative ABC transporter amino acid-binding protein |
E21A |
YES |
A |
2.8090200000000003 |
10.6% |
loop or irregular |
saturated |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
56000 |
Tyrosine fluorescence |
25 |
7 |
-55500 |
-112 |
2Q89
|
None
|
-0.819 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24A |
YES |
A |
3.4780599999999997 |
0% |
h-bonded turn |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
400 |
Tyrosine fluorescence |
25 |
7 |
100 |
1.250 |
2Q89
|
None
|
-3.326 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24D |
YES |
A |
3.4780599999999997 |
0% |
h-bonded turn |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
2500 |
Tyrosine fluorescence |
25 |
7 |
-2000 |
-5 |
2Q89
|
None
|
-3.856 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24E |
YES |
A |
3.4780599999999997 |
0% |
h-bonded turn |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
5100 |
Tyrosine fluorescence |
25 |
7 |
-4600 |
-10.20 |
2Q89
|
None
|
-3.674 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24W |
YES |
A |
3.4780599999999997 |
0% |
h-bonded turn |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
<20 |
Tyrosine fluorescence |
25 |
7 |
480 |
25 |
2Q89
|
None
|
-0.515 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F24Y |
YES |
A |
3.4780599999999997 |
0% |
h-bonded turn |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
<20 |
Tyrosine fluorescence |
25 |
7 |
480 |
25 |
2Q89
|
None
|
-1.254 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80D |
YES |
A |
2.8681799999999997 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
94000 |
Tyrosine fluorescence |
25 |
7 |
-93500 |
-188 |
2Q89
|
None
|
-2.908 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80E |
YES |
A |
2.8681799999999997 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
59000 |
Tyrosine fluorescence |
25 |
7 |
-58500 |
-118 |
2Q89
|
None
|
-2.64 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80W |
YES |
A |
2.8681799999999997 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
<20 |
Tyrosine fluorescence |
25 |
7 |
480 |
25 |
2Q89
|
None
|
-0.42 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
F80Y |
YES |
A |
2.8681799999999997 |
0.2% |
residue in isolated beta-bridge |
no hbonds |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
<20 |
Tyrosine fluorescence |
25 |
7 |
480 |
25 |
2Q89
|
None
|
-0.798 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
Y60A |
YES |
A |
3.2065599999999996 |
4.6% |
310 helix |
saturated |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
1300 |
Tyrosine fluorescence |
25 |
7 |
-800 |
-2.60 |
2Q89
|
None
|
-2.371 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
Y60F |
YES |
A |
3.2065599999999996 |
4.6% |
310 helix |
saturated |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
1100 |
Tyrosine fluorescence |
25 |
7 |
-600 |
-2.20 |
2Q89
|
None
|
-1.075 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
Putative ABC transporter amino acid-binding protein |
Y60W |
YES |
A |
3.2065599999999996 |
4.6% |
310 helix |
saturated |
6CS " |
Hydroxyectoine |
C6 H10 N2 O3 |
CC1=N[C@@H]([C@H](CN1)O)C(=O)O |
Bound ligand |
NON-POLYMER |
158.155 |
11 |
-1.1779 |
4 |
3 |
1 |
1 |
63.7533047202 |
81.92 |
KD |
500 |
160 |
Tyrosine fluorescence |
25 |
7 |
340 |
3.1250 |
2Q89
|
None
|
-0.709 |
Not in interface |
Q92WC8
|
SINORHIZOBIUM MELILOTI |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.261 |
MONOMERIC (AUTHOR) |
17996893
|
RNA-directed RNA polymerase |
C316N |
YES |
A |
3.4125400000000004 |
0.8% |
extended strand |
saturated |
79Z " |
HCV-796/Benzofuran |
C22 H23 F N2 O5 S |
CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 |
Bound ligand |
NON-POLYMER |
446.492 |
31 |
4.315 |
5 |
2 |
8 |
4 |
179.069959884 |
99.85 |
KD |
71 |
960 |
Fluorescence Quenching |
NR |
7.5 |
-889 |
-13.5211 |
3FQL
|
None
|
-1.211 |
Not in interface |
Q9WMX2
|
HEPATITIS C VIRUS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.8 |
0.19 |
0.223 |
MONOMERIC (AUTHOR) |
19246450
|
RNA-directed RNA polymerase |
L419M |
NO |
A |
12.0514 |
13.2% |
alpha helix |
no hbonds |
79Z " |
HCV-796/Benzofuran |
C22 H23 F N2 O5 S |
CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 |
Bound ligand |
NON-POLYMER |
446.492 |
31 |
4.315 |
5 |
2 |
8 |
4 |
179.069959884 |
99.85 |
KD |
71 |
64 |
Fluorescence Quenching |
NR |
7.5 |
7 |
1.1094 |
3FQL
|
None
|
-0.896 |
Not in interface |
Q9WMX2
|
HEPATITIS C VIRUS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.8 |
0.19 |
0.223 |
MONOMERIC (AUTHOR) |
19246450
|
RNA-directed RNA polymerase |
M414T |
YES |
A |
3.3784199999999998 |
11.6% |
alpha helix |
no hbonds |
79Z " |
HCV-796/Benzofuran |
C22 H23 F N2 O5 S |
CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 |
Bound ligand |
NON-POLYMER |
446.492 |
31 |
4.315 |
5 |
2 |
8 |
4 |
179.069959884 |
99.85 |
KD |
71 |
43 |
Fluorescence Quenching |
NR |
7.5 |
28 |
1.6512 |
3FQL
|
None
|
-1.78 |
Not in interface |
Q9WMX2
|
HEPATITIS C VIRUS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.8 |
0.19 |
0.223 |
MONOMERIC (AUTHOR) |
19246450
|
RNA-directed RNA polymerase |
P495L |
NO |
A |
22.3041 |
19% |
loop or irregular |
no hbonds |
79Z " |
HCV-796/Benzofuran |
C22 H23 F N2 O5 S |
CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4 |
Bound ligand |
NON-POLYMER |
446.492 |
31 |
4.315 |
5 |
2 |
8 |
4 |
179.069959884 |
99.85 |
KD |
71 |
45 |
Fluorescence Quenching |
NR |
7.5 |
26 |
1.5778 |
3FQL
|
None
|
-0.021 |
Not in interface |
Q9WMX2
|
HEPATITIS C VIRUS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.8 |
0.19 |
0.223 |
MONOMERIC (AUTHOR) |
19246450
|
THYMIDYLATE SYNTHASE |
E60D |
NO |
A |
10.4796 |
18% |
alpha helix |
saturated |
A15 " |
3'-3''-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN- 1-ONE |
C24 H14 Cl2 O4 |
c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O |
Bound ligand |
NON-POLYMER |
437.272 |
30 |
5.9117 |
4 |
2 |
2 |
5 |
181.421376426 |
66.76 |
Ki |
700 |
4400 |
Kinetic |
NR |
7.4 |
-3700 |
-6.2857 |
1TSL
|
None
|
-0.789 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.163 |
0.251 |
DIMERIC (AUTHOR) |
9931028
|
THYMIDYLATE SYNTHASE |
V316A |
YES |
A |
3.12983 |
18% |
loop or irregular |
no hbonds |
A15 " |
3'-3''-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN- 1-ONE |
C24 H14 Cl2 O4 |
c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O |
Bound ligand |
NON-POLYMER |
437.272 |
30 |
5.9117 |
4 |
2 |
2 |
5 |
181.421376426 |
66.76 |
Ki |
700 |
13000 |
Kinetic |
NR |
7.4 |
-12300 |
-18.5714 |
1TSL
|
None
|
-0.607 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.163 |
0.251 |
DIMERIC (AUTHOR) |
9931028
|
THYMIDYLATE SYNTHASE |
W82Y |
NO |
A |
5.9614199999999995 |
13.7% |
loop or irregular |
saturated |
A15 " |
3'-3''-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN- 1-ONE |
C24 H14 Cl2 O4 |
c1cc2cccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5ccc(c(c5)Cl)O |
Bound ligand |
NON-POLYMER |
437.272 |
30 |
5.9117 |
4 |
2 |
2 |
5 |
181.421376426 |
66.76 |
Ki |
700 |
1000 |
Kinetic |
NR |
7.4 |
-300 |
-1.4286 |
1TSL
|
None
|
-0.811 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.163 |
0.251 |
DIMERIC (AUTHOR) |
9931028
|
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 |
E90Q |
NO |
A |
6.08934 |
26.3% |
loop or irregular |
unsaturated |
A3P " |
PAP |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N |
Ribonucleotide |
RNA LINKING |
427.201 |
27 |
-2.0704 |
11 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
14000 |
5500 |
ITC |
10 |
7.5 |
8500 |
2.5455 |
1VKJ
|
None
|
-1.035 |
Not in interface |
O35310
|
MUS MUSCULUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.243 |
0.264 |
TRIMERIC (AUTHOR) |
15060080
|
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 |
K123A |
NO |
A |
5.07865 |
0% |
extended strand |
no hbonds |
A3P " |
PAP |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N |
Ribonucleotide |
RNA LINKING |
427.201 |
27 |
-2.0704 |
11 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
14000 |
11000 |
ITC |
10 |
7.5 |
3000 |
1.2727 |
1VKJ
|
None
|
-1.043 |
Not in interface |
O35310
|
MUS MUSCULUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.243 |
0.264 |
TRIMERIC (AUTHOR) |
15060080
|
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 |
R67E |
YES |
A |
4.60941 |
33.5% |
h-bonded turn |
unsaturated |
A3P " |
PAP |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N |
Ribonucleotide |
RNA LINKING |
427.201 |
27 |
-2.0704 |
11 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
14000 |
18000 |
ITC |
10 |
7.5 |
-4000 |
-1.2857 |
1VKJ
|
None
|
-0.096 |
Not in interface |
O35310
|
MUS MUSCULUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.243 |
0.264 |
TRIMERIC (AUTHOR) |
15060080
|
Heparan sulfate (glucosamine) 3-O-sulfotransferase 1 |
R72E |
YES |
A |
3.01037 |
10.9% |
alpha helix |
unsaturated |
A3P " |
PAP |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N |
Ribonucleotide |
RNA LINKING |
427.201 |
27 |
-2.0704 |
11 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
14000 |
5200 |
ITC |
10 |
7.5 |
8800 |
2.6923 |
1VKJ
|
None
|
-0.095 |
Not in interface |
O35310
|
MUS MUSCULUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.5 |
0.243 |
0.264 |
TRIMERIC (AUTHOR) |
15060080
|
HIV-1 Subtype B Protease |
D30N |
YES |
A |
3.322 |
48.9% |
bend |
no hbonds |
AB1 " |
Lopinavir |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.110 |
0.40 |
Kinetic |
37 |
4.7 |
-0.290 |
-3.6364 |
1MUI
|
None
|
0.154 |
Not in interface |
Q903J0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.261 |
0.32899999999999996 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/L90M |
YES |
A |
3.322 |
nan |
nan |
nan |
AB1 " |
Lopinavir |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.110 |
0.440 |
Kinetic |
37 |
4.7 |
-0.330 |
-4 |
1MUI
|
None
|
NA |
Not in interface |
Q903J0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.261 |
0.32899999999999996 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/N88D/L90M |
YES |
A |
3.322 |
nan |
nan |
nan |
AB1 " |
Lopinavir |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.110 |
1 |
Kinetic |
37 |
4.7 |
-0.890 |
-9.0909 |
1MUI
|
None
|
NA |
Not in interface |
Q903J0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.261 |
0.32899999999999996 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
L90M |
NO |
A |
9.38533 |
4.8% |
alpha helix |
no hbonds |
AB1 " |
Lopinavir |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.110 |
0.10 |
Kinetic |
37 |
4.7 |
0.010 |
1.10 |
1MUI
|
None
|
-1.519 |
Not in interface |
Q903J0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.261 |
0.32899999999999996 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
N88D |
NO |
A |
7.72392 |
37.6% |
alpha helix |
no hbonds |
AB1 " |
Lopinavir |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.110 |
0.080 |
Kinetic |
37 |
4.7 |
0.030 |
1.3750 |
1MUI
|
None
|
-1.864 |
Not in interface |
Q903J0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.261 |
0.32899999999999996 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
N88D/L90M |
NO |
A |
7.72392 |
nan |
nan |
nan |
AB1 " |
Lopinavir |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.110 |
0.150 |
Kinetic |
37 |
4.7 |
-0.040 |
-1.3636 |
1MUI
|
None
|
NA |
Not in interface |
Q903J0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.261 |
0.32899999999999996 |
DIMERIC (AUTHOR) |
18092815
|
Protease |
D30N/N88D |
YES |
A |
4.05704 |
nan |
nan |
nan |
AB1 " |
N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2- OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.0050 |
0.040 |
FRET |
30 |
5 |
-0.0350 |
-8 |
2Q5K
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.192 |
0.23600000000000002 |
DIMERIC (AUTHOR) |
17696512
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
3.78694 |
nan |
nan |
nan |
AB1 " |
N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2- OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.0050 |
0.90 |
FRET |
30 |
5 |
-0.8950 |
-180 |
2Q5K
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.192 |
0.23600000000000002 |
DIMERIC (AUTHOR) |
17696512
|
Protease |
L10I/G48V/I54V/V82A |
YES |
A |
3.24918 |
nan |
nan |
nan |
AB1 " |
N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]- 3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2- OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE |
C37 H48 N4 O5 |
Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](C[C@H](Cc3ccccc3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O)C |
Bound ligand |
NON-POLYMER |
628.801 |
46 |
4.32814 |
5 |
4 |
17 |
4 |
272.275426054 |
120.0 |
Ki |
0.0050 |
6.10 |
FRET |
30 |
5 |
-6.0950 |
-1220 |
2Q5K
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.192 |
0.23600000000000002 |
DIMERIC (AUTHOR) |
17696512
|
Arginase-1 |
D183A |
YES |
A |
4.7935300000000005 |
No reference PDB |
No reference PDB |
No reference PDB |
ABH " |
2(S)-AMINO-6-BORONOHEXANOIC ACID |
C6 H15 B N O5 |
[B-](CCCC[C@@H](C(=O)O)N)(O)(O)O |
Bound ligand |
NON-POLYMER |
191.998 |
13 |
-1.5156 |
5 |
5 |
6 |
0 |
76.0053227252 |
124.01 |
KD |
5 |
7000 |
ITC |
21 |
8.5 |
-6995 |
-1400 |
None
|
3E6K
|
NA |
Not in interface |
P05089
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.16399999999999998 |
0.245 |
MONOMERIC (AUTHOR) |
19093830
|
Arginase-1 |
D183N |
YES |
A |
3.15131 |
No reference PDB |
No reference PDB |
No reference PDB |
ABH " |
2(S)-AMINO-6-BORONOHEXANOIC ACID |
C6 H15 B N O5 |
[B-](CCCC[C@@H](C(=O)O)N)(O)(O)O |
Bound ligand |
NON-POLYMER |
191.998 |
13 |
-1.5156 |
5 |
5 |
6 |
0 |
76.0053227252 |
124.01 |
KD |
5 |
147 |
ITC |
21 |
8.5 |
-142 |
-29.40 |
None
|
3E6V
|
NA |
Not in interface |
P05089
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.72 |
0.21899999999999997 |
0.23199999999999998 |
TRIMERIC (AUTHOR) |
19093830
|
FIV PROTEASE |
Q99V |
YES |
A |
2.97015 |
26.6% |
bend |
no hbonds |
ACE / ALN / STA / NH2 " |
FIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2 |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ki |
41 |
8.30 |
Kinetics |
37 |
5.25 |
32.70 |
4.9398 |
1FIV
|
None
|
0.462 |
-0.455 |
P16088
|
FELINE IMMUNODEFICIENCY VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.14800000000000002 |
0.0 |
TETRAMERIC (AUTHOR) |
10651036
|
FIV PROTEASE |
V59I |
YES |
A |
3.9261 |
115.8% |
h-bonded turn |
no hbonds |
ACE / ALN / STA / NH2 " |
FIV PROTEASE INHIBITOR LP-149; Ac-NA-Val-Sta-Glu-NA-NH2 |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ki |
41 |
22 |
Kinetics |
37 |
5.25 |
19 |
1.8636 |
1FIV
|
None
|
-0.63 |
Not in interface |
P16088
|
FELINE IMMUNODEFICIENCY VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.14800000000000002 |
0.0 |
TETRAMERIC (AUTHOR) |
10651036
|
Acetylcholinesterase |
S203A |
YES |
A |
4.26766 |
No reference PDB |
No reference PDB |
No reference PDB |
ACH " |
ACETYLCHOLINE |
C7 H16 N O2 |
CC(=O)OCC[N+](C)(C)C |
Bound ligand |
NON-POLYMER |
146.207 |
10 |
0.2557 |
2 |
0 |
4 |
0 |
62.1737762006 |
26.3 |
KD |
54000 |
2000000 |
Ambenonium kinetics |
22 |
7 |
-1946000 |
-37.0370 |
None
|
2HA4
|
NA |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.56 |
0.18899999999999997 |
0.22399999999999998 |
DIMERIC (AUTHOR) |
16837465
|
Aminoglycoside N3-acetyltransferase |
H183A |
YES |
A |
4.25164 |
0% |
alpha helix |
saturated |
ACO " |
ACETYL COENZYME *A |
C23 H38 N7 O17 P3 S |
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
809.571 |
51 |
-1.6398 |
19 |
9 |
22 |
3 |
292.783522481 |
363.63 |
KD |
33350 |
3720 |
ITC |
25 |
7.5 |
29630 |
8.9651 |
3IJW
|
3N0S
|
-2.06 |
Not in interface |
Q81P86
|
BACILLUS ANTHRACIS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.9 |
0.18600000000000003 |
0.231 |
DIMERIC (AUTHOR) |
21601576
|
Aminoglycoside N3-acetyltransferase |
H183G |
YES |
A |
4.25164 |
0% |
alpha helix |
saturated |
ACO " |
ACETYL COENZYME *A |
C23 H38 N7 O17 P3 S |
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
809.571 |
51 |
-1.6398 |
19 |
9 |
22 |
3 |
292.783522481 |
363.63 |
KD |
33350 |
6100 |
ITC |
25 |
7.5 |
27250 |
5.4672 |
3IJW
|
3N0M
|
-2.69 |
Not in interface |
Q81P86
|
BACILLUS ANTHRACIS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.9 |
0.18600000000000003 |
0.231 |
DIMERIC (AUTHOR) |
21601576
|
Malate synthase G |
R338K |
YES |
A |
2.89075 |
0% |
extended strand |
no hbonds |
ACO " |
ACETYL COENZYME *A |
C23 H38 N7 O17 P3 S |
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
809.571 |
51 |
-1.6398 |
19 |
9 |
22 |
3 |
292.783522481 |
363.63 |
Km |
9000 |
110000 |
Kinetic |
37 |
8 |
-101000 |
-12.2222 |
1P7T
|
None
|
-1.628 |
Not in interface |
P37330
|
ESCHERICHIA COLI STR. K12 SUBSTR. |
LYASE |
X-RAY DIFFRACTION |
1.95 |
0.19399999999999998 |
0.294 |
MONOMERIC (AUTHOR) |
12930982
|
Ribosome-inactivating protein alpha-trichosanthin |
E160A/E189A |
NO |
A |
5.49742 |
No reference PDB |
No reference PDB |
No reference PDB |
ADE " |
ADENINE |
C5 H5 N5 |
c1[nH]c2c(n1)c(ncn2)N |
Bound ligand |
NON-POLYMER |
135.127 |
10 |
-0.5468 |
4 |
2 |
0 |
2 |
56.3210627121 |
80.48 |
KD |
210000 |
260000 |
Fluorescence |
25 |
6.48 |
-50000 |
-1.2381 |
None
|
1NLI
|
NA |
Not in interface |
P09989
|
TRICHOSANTHES KIRILOWII |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.158 |
0.20800000000000002 |
MONOMERIC (AUTHOR) |
12676436
|
ATP-dependent molecular chaperone HSP82 |
E88G |
NO |
A |
6.09232 |
48.7% |
alpha helix |
saturated |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
20400 |
ITC |
NR |
NR |
-2450 |
-1.1365 |
1AMW
|
None
|
-0.817 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
E88G/N92L |
YES |
A |
3.26055 |
nan |
nan |
nan |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
56200 |
ITC |
NR |
NR |
-38250 |
-3.1309 |
1AMW
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
nucleoside diphosphate kinase A |
H118G/F60W |
YES |
A |
3.26788 |
No reference PDB |
No reference PDB |
No reference PDB |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
5800 |
6000 |
Fluorescence |
NR |
7.5 |
-200 |
-1.0345 |
None
|
1UCN
|
NA |
Not in interface |
P15531
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.237 |
0.282 |
HEXAMERIC (AUTHOR) |
12972261
|
ATP-dependent molecular chaperone HSP82 |
K44R |
NO |
A |
5.61645 |
64.5% |
alpha helix |
saturated |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
26400 |
ITC |
NR |
NR |
-8450 |
-1.4708 |
1AMW
|
None
|
-0.63 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
K44R/K98N |
YES |
A |
3.83183 |
nan |
nan |
nan |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
59500 |
ITC |
NR |
NR |
-41550 |
-3.3148 |
1AMW
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
K98N |
YES |
A |
3.83183 |
26.1% |
loop or irregular |
unsaturated |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
53800 |
ITC |
NR |
NR |
-35850 |
-2.9972 |
1AMW
|
None
|
0.108 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L89V |
NO |
A |
6.886760000000001 |
0% |
alpha helix |
no hbonds |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
47800 |
ITC |
NR |
NR |
-29850 |
-2.6630 |
1AMW
|
None
|
-1.956 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L89V/L93I |
YES |
A |
3.37709 |
nan |
nan |
nan |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
167000 |
ITC |
NR |
NR |
-149050 |
-9.3036 |
1AMW
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L89V/L93I/V136M |
YES |
A |
3.37709 |
nan |
nan |
nan |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
280000 |
ITC |
NR |
NR |
-262050 |
-15.5989 |
1AMW
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L93I |
YES |
A |
3.37709 |
0.1% |
loop or irregular |
no hbonds |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
43700 |
ITC |
NR |
NR |
-25750 |
-2.4345 |
1AMW
|
None
|
0.323 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
N92L |
YES |
A |
3.26055 |
36.1% |
alpha helix |
saturated |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
54100 |
ITC |
NR |
NR |
-36150 |
-3.0139 |
1AMW
|
None
|
0.335 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
A-TYPE ATP SYNTHASE CATALYTIC SUBUNIT A |
S238A |
YES |
A |
4.05794 |
23% |
loop or irregular |
saturated |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
1500 |
6500 |
ITC |
25 |
7.5 |
-5000 |
-4.3333 |
3I73
|
None
|
-0.564 |
Not in interface |
O57728
|
PYROCOCCUS HORIKOSHII |
HYDROLASE |
X-RAY DIFFRACTION |
2.4 |
0.225 |
0.258 |
MONOMERIC (AUTHOR) |
19944110
|
ATP-dependent molecular chaperone HSP82 |
V136M |
NO |
A |
6.599589999999999 |
0.1% |
extended strand |
no hbonds |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
17950 |
141000 |
ITC |
NR |
NR |
-123050 |
-7.8552 |
1AMW
|
None
|
-0.592 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
1.85 |
0.18100000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP Binding Protein-DX |
Y43F |
YES |
A |
2.54814 |
5.2% |
extended strand |
no hbonds |
ADP " |
ADENOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O10 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
427.201 |
27 |
-2.0704 |
12 |
6 |
6 |
3 |
149.760939416 |
232.6 |
KD |
620 |
4200 |
Equilibrium ultrafiltration |
37 |
NR |
-3580 |
-6.7742 |
3DGN
|
None
|
-1.083 |
Not in interface |
nan
|
UNIDENTIFIED |
DE NOVO PROTEIN |
X-RAY DIFFRACTION |
2.7 |
0.19699999999999998 |
0.255 |
MONOMERIC (AUTHOR) |
19522480
|
APS kinase domain of the PAPS synthetase 1 |
H34N |
NO |
A |
9.375210000000001 |
101.9% |
bend |
no hbonds |
ADX " |
Adenosine-5'-phosphosulfate |
C10 H14 N5 O10 P S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N |
Bound ligand |
RNA LINKING |
427.284 |
27 |
-1.2795 |
13 |
5 |
6 |
3 |
150.460501123 |
229.44 |
Ki |
17000 |
29000 |
Kinetics |
37 |
7.5 |
-12000 |
-1.7059 |
2OFW
|
None
|
0.541 |
Not in interface |
O43252
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.05 |
0.217 |
0.282 |
DIMERIC (AUTHOR) |
17276460
|
APS kinase domain of the PAPS synthetase 1 |
N27A |
YES |
A |
3.44204 |
130.1% |
loop or irregular |
saturated |
ADX " |
Adenosine-5'-phosphosulfate |
C10 H14 N5 O10 P S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N |
Bound ligand |
RNA LINKING |
427.284 |
27 |
-1.2795 |
13 |
5 |
6 |
3 |
150.460501123 |
229.44 |
Ki |
17000 |
26000 |
Kinetics |
37 |
7.5 |
-9000 |
-1.5294 |
2OFW
|
None
|
0.311 |
Not in interface |
O43252
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.05 |
0.217 |
0.282 |
DIMERIC (AUTHOR) |
17276460
|
APS kinase domain of the PAPS synthetase 1 |
Q31A |
NO |
A |
5.00133 |
96% |
loop or irregular |
saturated |
ADX " |
Adenosine-5'-phosphosulfate |
C10 H14 N5 O10 P S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N |
Bound ligand |
RNA LINKING |
427.284 |
27 |
-1.2795 |
13 |
5 |
6 |
3 |
150.460501123 |
229.44 |
Ki |
17000 |
25000 |
Kinetics |
37 |
7.5 |
-8000 |
-1.4706 |
2OFW
|
None
|
-0.484 |
Not in interface |
O43252
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.05 |
0.217 |
0.282 |
DIMERIC (AUTHOR) |
17276460
|
Transitional endoplasmic reticulum ATPase |
R155H |
NO |
A |
34.2868 |
No reference PDB |
No reference PDB |
No reference PDB |
AGS " |
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER |
C10 H16 N5 O12 P3 S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
523.247 |
31 |
-1.1864 |
14 |
7 |
8 |
3 |
177.048646501 |
262.06 |
KD |
890 |
130 |
ITC |
25 |
8 |
760 |
6.8462 |
None
|
3HU3
|
NA |
Not in interface |
P55072
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.2 |
0.171 |
0.193 |
HEXAMERIC (AUTHOR) |
20512113
|
Transitional endoplasmic reticulum ATPase |
R53A/A86R |
NO |
A |
24.3916 |
nan |
nan |
nan |
AGS " |
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER |
C10 H16 N5 O12 P3 S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
523.247 |
31 |
-1.1864 |
14 |
7 |
8 |
3 |
177.048646501 |
262.06 |
KD |
60 |
620 |
ITC |
25 |
8 |
-560 |
-10.3333 |
3HU2
|
None
|
NA |
Not in interface |
P55072
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.85 |
0.258 |
0.29 |
HEXAMERIC (SOFTWARE) |
20512113
|
Transitional endoplasmic reticulum ATPase |
R86A |
NO |
A |
24.3916 |
No reference PDB |
No reference PDB |
No reference PDB |
AGS " |
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER |
C10 H16 N5 O12 P3 S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
523.247 |
31 |
-1.1864 |
14 |
7 |
8 |
3 |
177.048646501 |
262.06 |
KD |
890 |
60 |
ITC |
25 |
8 |
830 |
14.8333 |
None
|
3HU2
|
NA |
Not in interface |
P55072
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.85 |
0.258 |
0.29 |
HEXAMERIC (SOFTWARE) |
20512113
|
Transitional endoplasmic reticulum ATPase |
R95G |
NO |
A |
18.8701 |
No reference PDB |
No reference PDB |
No reference PDB |
AGS " |
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER |
C10 H16 N5 O12 P3 S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
523.247 |
31 |
-1.1864 |
14 |
7 |
8 |
3 |
177.048646501 |
262.06 |
KD |
890 |
130 |
ITC |
25 |
8 |
760 |
6.8462 |
None
|
3HU1
|
NA |
Not in interface |
P55072
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.81 |
0.24 |
0.271 |
HEXAMERIC (SOFTWARE) |
20512113
|
pol protein |
V82A |
YES |
A |
3.47629 |
No reference PDB |
No reference PDB |
No reference PDB |
AI " |
(2S,2'S)-N,N'-[(2S,3S,4S,5S)-1-CYCLOHEXYL- 3,4-DIHYDROXY-6-PHENYLHEXANE-2,5-DIYL]BIS[3- METHYL-2-({[METHYL(PYRIDIN-2-YLMETHYL)AMINO]CARBONYL}AMINO)BUTANAMIDE] |
C44 H64 N8 O6 |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H]([C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)N(C)Cc3ccccn3)O)O)NC(=O)N(C)Cc4ccccn4 |
Bound ligand |
NON-POLYMER |
801.029 |
58 |
4.1095 |
8 |
6 |
25 |
4 |
343.151107522 |
189.12 |
Ki |
1.30 |
9 |
Kinetics |
37 |
4.7 |
-7.70 |
-6.9231 |
None
|
2FLE
|
NA |
Not in interface |
Q9J2R0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.19899999999999998 |
0.251 |
DIMERIC (AUTHOR) |
18215016
|
Aldose reductase |
C298A/W219Y |
YES |
A |
3.0301299999999998 |
No reference PDB |
No reference PDB |
No reference PDB |
ALR " |
Alrestatin |
C14 H9 N O4 |
c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O |
Bound ligand |
NON-POLYMER |
255.226 |
19 |
1.5204 |
3 |
1 |
2 |
3 |
107.605638678 |
74.68 |
Ki |
2000 |
7500 |
Kinetic |
25 |
7 |
-5500 |
-3.750 |
None
|
1AZ1
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.177 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
17083960
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
50 |
2500 |
Kinetic |
37 |
10 |
-2450 |
-50 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
3000 |
34000 |
Kinetic |
37 |
4.2 |
-31000 |
-11.3333 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
1400 |
15000 |
Kinetic |
37 |
5.4 |
-13600 |
-10.7143 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
200 |
12000 |
Kinetic |
37 |
6.1 |
-11800 |
-60 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
100 |
6400 |
Kinetic |
37 |
7.2 |
-6300 |
-64 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
40 |
4000 |
Kinetic |
37 |
8 |
-3960 |
-100 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
CHITINASE B |
D142N |
YES |
A |
2.85348 |
No reference PDB |
No reference PDB |
No reference PDB |
AMI " |
ALLOSAMIZOLINE |
C9 H16 N2 O4 |
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O |
Bound ligand |
NON-POLYMER |
216.234 |
15 |
-1.9847 |
6 |
3 |
2 |
2 |
87.7985282781 |
85.52 |
Ki |
60 |
3700 |
Kinetic |
37 |
9 |
-3640 |
-61.6667 |
None
|
1OGG
|
NA |
Not in interface |
P11797
|
SERRATIA MARCESCENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.97 |
0.198 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
14726210
|
Fructose-1,6-bisphosphatase |
A54L |
NO |
A |
25.1117 |
No reference PDB |
No reference PDB |
No reference PDB |
AMP " |
ADENOSINE MONOPHOSPHATE |
C10 H14 N5 O7 P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
347.221 |
23 |
-2.1874 |
10 |
5 |
4 |
3 |
128.303549759 |
186.07 |
Ki |
600 |
3000000 |
Kinetic |
22 |
7.5 |
-2999400 |
-5000 |
None
|
1YYZ
|
NA |
Not in interface |
P00636
|
SUS SCROFA |
HYDROLASE |
X-RAY DIFFRACTION |
1.85 |
0.223 |
0.266 |
TETRAMERIC (AUTHOR) |
15767255
|
P-30 protein (Onconase) |
A91E |
NO |
A |
11.4874 |
25.3% |
extended strand |
no hbonds |
AMP " |
ADENOSINE MONOPHOSPHATE |
C10 H14 N5 O7 P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
347.221 |
23 |
-2.1874 |
10 |
5 |
4 |
3 |
128.303549759 |
186.07 |
Ki |
3700 |
1200 |
Kinetic |
23 |
6 |
2500 |
3.0833 |
2GMK
|
None
|
-2.56 |
Not in interface |
P22069
|
RANA PIPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.165 |
0.217 |
MONOMERIC (AUTHOR) |
18001769
|
P-30 protein (Onconase) |
N89K/A91E |
NO |
A |
6.32808 |
nan |
nan |
nan |
AMP " |
ADENOSINE MONOPHOSPHATE |
C10 H14 N5 O7 P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
347.221 |
23 |
-2.1874 |
10 |
5 |
4 |
3 |
128.303549759 |
186.07 |
Ki |
3700 |
2000 |
Kinetic |
23 |
6 |
1700 |
1.850 |
2GMK
|
None
|
NA |
Not in interface |
P22069
|
RANA PIPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.165 |
0.217 |
MONOMERIC (AUTHOR) |
18001769
|
P-30 protein (Onconase) |
N89R/A91E |
NO |
A |
6.32808 |
nan |
nan |
nan |
AMP " |
ADENOSINE MONOPHOSPHATE |
C10 H14 N5 O7 P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
347.221 |
23 |
-2.1874 |
10 |
5 |
4 |
3 |
128.303549759 |
186.07 |
Ki |
3700 |
2400 |
Kinetic |
23 |
6 |
1300 |
1.5417 |
2GMK
|
None
|
NA |
Not in interface |
P22069
|
RANA PIPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.165 |
0.217 |
MONOMERIC (AUTHOR) |
18001769
|
P-30 protein (Onconase) |
N89T |
NO |
A |
6.32808 |
24.1% |
extended strand |
saturated |
AMP " |
ADENOSINE MONOPHOSPHATE |
C10 H14 N5 O7 P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
347.221 |
23 |
-2.1874 |
10 |
5 |
4 |
3 |
128.303549759 |
186.07 |
Ki |
3700 |
3200 |
Kinetic |
23 |
6 |
500 |
1.1562 |
2GMK
|
None
|
-0.471 |
Not in interface |
P22069
|
RANA PIPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.165 |
0.217 |
MONOMERIC (AUTHOR) |
18001769
|
P-30 protein (Onconase) |
T89N/E91A |
NO |
A |
6.32808 |
No reference PDB |
No reference PDB |
No reference PDB |
AMP " |
ADENOSINE MONOPHOSPHATE |
C10 H14 N5 O7 P |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
347.221 |
23 |
-2.1874 |
10 |
5 |
4 |
3 |
128.303549759 |
186.07 |
Ki |
5900 |
3700 |
Kinetic |
23 |
6 |
2200 |
1.5946 |
None
|
2GMK
|
NA |
Not in interface |
P22069
|
RANA PIPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.165 |
0.217 |
MONOMERIC (AUTHOR) |
18001769
|
Glutamate receptor 2 |
L138T |
YES |
A |
4.17059 |
No reference PDB |
No reference PDB |
No reference PDB |
AMQ " |
(S)-ALPHA-AMINO-3-HYDROXY-5-METHYL-4-ISOXAZOLEPROPIONIC ACID |
C7 H10 N2 O4 |
Cc1c(c(no1)O)C[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
186.165 |
13 |
-0.35698 |
5 |
3 |
3 |
1 |
73.9463854293 |
109.58 |
KD |
25 |
12800 |
Competition |
NR |
7.3 |
-12775 |
-512 |
None
|
1P1Q
|
NA |
Not in interface |
P19491
|
RATTUS NORVEGICUS |
MEMBRANE PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.217 |
0.27 |
DIMERIC (AUTHOR) |
12730367
|
2-dehydropantoate 2-reductase |
N98A |
YES |
A |
2.90848 |
15% |
bend |
unsaturated |
APX " |
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE |
C15 H29 N5 O17 P3 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N |
Bound ligand |
NON-POLYMER |
644.335 |
40 |
-5.627 |
17 |
11 |
11 |
4 |
223.555583402 |
340.91 |
KD |
232000 |
137000 |
ITC |
26.85 |
4.5 |
95000 |
1.6934 |
1YON
|
None
|
-0.171 |
Not in interface |
P0A9J4
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21 |
MONOMERIC (AUTHOR) |
17242510
|
2-dehydropantoate 2-reductase |
N98A |
YES |
A |
2.90848 |
15% |
bend |
unsaturated |
APX " |
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE |
C15 H29 N5 O17 P3 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N |
Bound ligand |
NON-POLYMER |
644.335 |
40 |
-5.627 |
17 |
11 |
11 |
4 |
223.555583402 |
340.91 |
KD |
56800 |
20800 |
ITC |
26.85 |
7.7 |
36000 |
2.7308 |
1YON
|
None
|
-0.171 |
Not in interface |
P0A9J4
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21 |
MONOMERIC (AUTHOR) |
17242510
|
2-dehydropantoate 2-reductase |
R31A |
NO |
A |
8.38137 |
47% |
bend |
unsaturated |
APX " |
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE |
C15 H29 N5 O17 P3 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N |
Bound ligand |
NON-POLYMER |
644.335 |
40 |
-5.627 |
17 |
11 |
11 |
4 |
223.555583402 |
340.91 |
KD |
232000 |
197000 |
ITC |
26.85 |
4.5 |
35000 |
1.1777 |
1YON
|
None
|
-0.126 |
Not in interface |
P0A9J4
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21 |
MONOMERIC (AUTHOR) |
17242510
|
2-dehydropantoate 2-reductase |
R31A |
NO |
A |
8.38137 |
47% |
bend |
unsaturated |
APX " |
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHORIBOSE |
C15 H29 N5 O17 P3 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)OP(=O)(O)O)[NH2+]CNC2N |
Bound ligand |
NON-POLYMER |
644.335 |
40 |
-5.627 |
17 |
11 |
11 |
4 |
223.555583402 |
340.91 |
KD |
56800 |
1950000 |
ITC |
26.85 |
7.7 |
-1893200 |
-34.3310 |
1YON
|
None
|
-0.126 |
Not in interface |
P0A9J4
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21 |
MONOMERIC (AUTHOR) |
17242510
|
L-ARABINOSE-BINDING PROTEIN |
M108L |
YES |
A |
4.66274 |
No reference PDB |
No reference PDB |
No reference PDB |
ARA / ARB " |
L-ARABINOSE |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
96 |
440 |
Spectral Disociation |
20 |
7.4 |
-344 |
-4.5833 |
None
|
6ABP
|
NA |
Not in interface |
P02924
|
ESCHERICHIA COLI |
BINDING PROTEIN |
X-RAY DIFFRACTION |
1.67 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
2069949
|
ArtJ |
E163Q |
NO |
A |
14.9619 |
35.5% |
alpha helix |
no hbonds |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
150 |
Filtration assay |
NR |
7.5 |
-111 |
-3.8462 |
2Q2A
|
None
|
-0.983 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
ArtJ |
E35K |
YES |
A |
3.0126 |
0% |
residue in isolated beta-bridge |
no hbonds |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
11000 |
Filtration assay |
NR |
7.5 |
-10961 |
-282.0513 |
2Q2A
|
None
|
-3.196 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
ArtJ |
G168R |
NO |
A |
19.3734 |
57.7% |
loop or irregular |
no hbonds |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
140 |
Filtration assay |
NR |
7.5 |
-101 |
-3.5897 |
2Q2A
|
None
|
-0.411 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
ArtJ |
G40A |
NO |
A |
16.0296 |
96.7% |
h-bonded turn |
no hbonds |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
74 |
Filtration assay |
NR |
7.5 |
-35 |
-1.8974 |
2Q2A
|
None
|
-0.192 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
ArtJ |
K41E |
NO |
A |
13.206 |
82.9% |
extended strand |
unsaturated |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
95 |
Filtration assay |
NR |
7.5 |
-56 |
-2.4359 |
2Q2A
|
None
|
0.392 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
ArtJ |
N166C |
NO |
A |
18.9249 |
75.1% |
loop or irregular |
no hbonds |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
140 |
Filtration assay |
NR |
7.5 |
-101 |
-3.5897 |
2Q2A
|
None
|
0.427 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
ArtJ |
Q132L |
YES |
A |
2.89645 |
1.8% |
extended strand |
no hbonds |
ARG " |
L-Arginine |
C6 H15 N4 O2 |
C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N |
Amino Acid |
L-PEPTIDE LINKING |
175.209 |
12 |
-3.1581 |
2 |
5 |
6 |
0 |
70.434712029 |
126.96 |
KD |
39 |
320 |
Filtration assay |
NR |
7.5 |
-281 |
-8.2051 |
2Q2A
|
None
|
0.535 |
Not in interface |
D0VWX8
|
GEOBACILLUS STEAROTHERMOPHILUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.79 |
0.192 |
0.237 |
MONOMERIC (AUTHOR) |
18022195
|
Protease |
S80V |
YES |
A |
3.8569400000000003 |
5.7% |
loop or irregular |
saturated |
ASN / DIQ / HPH / NTB / PO4 / QNC " |
Saquinavir |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
0.660 |
1.10 |
ITC |
NR |
5 |
-0.440 |
-1.6667 |
2FGU
|
None
|
-0.159 |
Not in interface |
P03369
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.17600000000000002 |
0.23199999999999998 |
DIMERIC (AUTHOR) |
16809296
|
Protease |
T80N |
YES |
A |
3.8569400000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
ASN / DIQ / HPH / NTB / PO4 / QNC " |
Saquinavir |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
0.50 |
760 |
ITC |
NR |
5 |
-759.50 |
-1520 |
None
|
2FGV
|
NA |
Not in interface |
P03369
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.5 |
0.171 |
0.19699999999999998 |
DIMERIC (AUTHOR) |
16809296
|
Protease |
T80S |
YES |
A |
3.8569400000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
ASN / DIQ / HPH / NTB / PO4 / QNC " |
Saquinavir |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
0.50 |
0.660 |
ITC |
NR |
5 |
-0.160 |
-1.320 |
None
|
2FGU
|
NA |
Not in interface |
P03369
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.17600000000000002 |
0.23199999999999998 |
DIMERIC (AUTHOR) |
16809296
|
Acetylcholinesterase |
S203A |
YES |
A |
4.35869 |
No reference PDB |
No reference PDB |
No reference PDB |
AT3 " |
ACETYLTHIOCHOLINE |
C7 H16 N O S |
CC(=O)SCC[N+](C)(C)C |
Bound ligand |
NON-POLYMER |
162.273 |
10 |
0.9723 |
2 |
0 |
4 |
0 |
67.1833409964 |
17.07 |
KD |
46000 |
620000 |
Ambenonium kinetics |
22 |
7 |
-574000 |
-13.4783 |
None
|
2HA5
|
NA |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.15 |
0.177 |
0.21 |
DIMERIC (AUTHOR) |
16837465
|
Acetylcholinesterase |
S203A |
YES |
A |
4.35869 |
No reference PDB |
No reference PDB |
No reference PDB |
AT3 " |
ACETYLTHIOCHOLINE |
C7 H16 N O S |
CC(=O)SCC[N+](C)(C)C |
Bound ligand |
NON-POLYMER |
162.273 |
10 |
0.9723 |
2 |
0 |
4 |
0 |
67.1833409964 |
17.07 |
KD |
160000 |
1200000 |
Decidium kinetics |
22 |
7 |
-1040000 |
-7.50 |
None
|
2HA5
|
NA |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.15 |
0.177 |
0.21 |
DIMERIC (AUTHOR) |
16837465
|
NAD-DEPENDENT MALIC ENZYME |
R197Q |
YES |
A |
3.04262 |
0% |
loop or irregular |
saturated |
ATP " |
ADENOSINE-5'-TRIPHOSPHATE |
C10 H16 N5 O13 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
507.181 |
31 |
-1.9534 |
14 |
7 |
8 |
3 |
171.218329072 |
279.13 |
Ki |
200000 |
580000 |
Kinetic |
NR |
7.4 |
-380000 |
-2.90 |
1GZ4
|
None
|
-0.799 |
Not in interface |
P23368
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.209 |
0.245 |
TETRAMERIC (AUTHOR) |
12121650
|
NAD-DEPENDENT MALIC ENZYME |
R197Q/R542V/R556Q |
YES |
A |
2.57337 |
nan |
nan |
nan |
ATP " |
ADENOSINE-5'-TRIPHOSPHATE |
C10 H16 N5 O13 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
507.181 |
31 |
-1.9534 |
14 |
7 |
8 |
3 |
171.218329072 |
279.13 |
Ki |
200000 |
200000 |
Kinetic |
NR |
7.4 |
0 |
1 |
1GZ4
|
1GZ3
|
NA |
Not in interface |
P23368
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.209 |
0.245 |
TETRAMERIC (AUTHOR) |
12121650
|
NAD-DEPENDENT MALIC ENZYME |
R542V |
YES |
A |
2.71022 |
0% |
loop or irregular |
no hbonds |
ATP " |
ADENOSINE-5'-TRIPHOSPHATE |
C10 H16 N5 O13 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
507.181 |
31 |
-1.9534 |
14 |
7 |
8 |
3 |
171.218329072 |
279.13 |
Ki |
200000 |
790000 |
Kinetic |
NR |
7.4 |
-590000 |
-3.950 |
1GZ4
|
None
|
-1.007 |
Not in interface |
P23368
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.209 |
0.245 |
TETRAMERIC (AUTHOR) |
12121650
|
ATP Binding Protein-DX |
Y43F |
YES |
A |
3.30691 |
7.6% |
extended strand |
no hbonds |
ATP " |
ADENOSINE-5'-TRIPHOSPHATE |
C10 H16 N5 O13 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N |
Bound ligand |
NON-POLYMER |
507.181 |
31 |
-1.9534 |
14 |
7 |
8 |
3 |
171.218329072 |
279.13 |
KD |
250 |
180 |
Equilibrium ultrafiltration |
37 |
NR |
70 |
1.3889 |
3DGL
|
3DGO
|
-1.161 |
Not in interface |
nan
|
UNIDENTIFIED |
DE NOVO PROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.172 |
0.2 |
MONOMERIC (AUTHOR) |
19522480
|
CARBONIC ANHYDRASE II |
H119D/N94H |
YES |
A |
3.34796 |
nan |
nan |
nan |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
2400 |
Fluorescence |
25 |
7.9 |
-2398 |
-1200 |
2H4N
|
None
|
NA |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
H119N/N94H |
YES |
A |
3.34796 |
nan |
nan |
nan |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
28 |
Fluorescence |
25 |
7.9 |
-26 |
-14 |
2H4N
|
None
|
NA |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
H119Q/N94H |
YES |
A |
3.34796 |
nan |
nan |
nan |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
230 |
Fluorescence |
25 |
7.9 |
-228 |
-115 |
2H4N
|
None
|
NA |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
H94N |
YES |
A |
3.34796 |
No reference PDB |
No reference PDB |
No reference PDB |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
6 |
2 |
Fluorescence |
25 |
7.9 |
4 |
3 |
None
|
2H4N
|
NA |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
N94C |
YES |
A |
3.34796 |
5.4% |
extended strand |
no hbonds |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
55000 |
Fluorescence |
25 |
7.9 |
-54998 |
-27500 |
2H4N
|
None
|
-0.675 |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
N94D |
YES |
A |
3.34796 |
5.4% |
extended strand |
no hbonds |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
207000 |
Fluorescence |
25 |
7.9 |
-206998 |
-103500 |
2H4N
|
None
|
-2.032 |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
N94E |
YES |
A |
3.34796 |
5.4% |
extended strand |
no hbonds |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
560000 |
Fluorescence |
25 |
7.9 |
-559998 |
-280000 |
2H4N
|
None
|
-1.686 |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
CARBONIC ANHYDRASE II |
N94Q |
YES |
A |
3.34796 |
5.4% |
extended strand |
no hbonds |
AZM " |
5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE |
C4 H6 N4 O3 S2 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N |
Bound ligand |
NON-POLYMER |
222.245 |
13 |
0.2247 |
6 |
2 |
3 |
1 |
78.0214510221 |
115.04 |
KD |
2 |
250 |
Fluorescence |
25 |
7.9 |
-248 |
-125 |
2H4N
|
None
|
-0.678 |
Not in interface |
P00918
|
HOMO SAPIENS |
LYASE |
X-RAY DIFFRACTION |
1.9 |
0.177 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
9398308
|
Mast/stem cell growth factor receptor |
D816H |
NO |
A |
10.3948 |
29.2% |
loop or irregular |
unsaturated |
B49 " |
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide |
C22 H27 F N4 O2 |
CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C |
Bound ligand |
NON-POLYMER |
398.474 |
29 |
2.63524 |
3 |
3 |
8 |
3 |
169.729666574 |
77.23 |
KD |
20 |
22 |
Tryptophan fluorescence |
20 |
NR |
-2 |
-1.10 |
3G0E
|
3G0F
|
-0.45 |
Not in interface |
P10721
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.2 |
0.212 |
MONOMERIC (AUTHOR) |
19164557
|
Mast/stem cell growth factor receptor |
D816V |
NO |
A |
10.3948 |
29.2% |
loop or irregular |
unsaturated |
B49 " |
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide |
C22 H27 F N4 O2 |
CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C |
Bound ligand |
NON-POLYMER |
398.474 |
29 |
2.63524 |
3 |
3 |
8 |
3 |
169.729666574 |
77.23 |
KD |
20 |
13 |
Tryptophan fluorescence |
20 |
NR |
7 |
1.5385 |
3G0E
|
None
|
0.224 |
Not in interface |
P10721
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.2 |
0.212 |
MONOMERIC (AUTHOR) |
19164557
|
Mast/stem cell growth factor receptor |
V560D |
NO |
A |
21.0789 |
3.6% |
extended strand |
no hbonds |
B49 " |
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide |
C22 H27 F N4 O2 |
CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C |
Bound ligand |
NON-POLYMER |
398.474 |
29 |
2.63524 |
3 |
3 |
8 |
3 |
169.729666574 |
77.23 |
KD |
20 |
4.40 |
Tryptophan fluorescence |
20 |
NR |
15.60 |
4.5455 |
3G0E
|
None
|
-3.34 |
Not in interface |
P10721
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.2 |
0.212 |
MONOMERIC (AUTHOR) |
19164557
|
Mast/stem cell growth factor receptor |
V560D/T670I |
YES |
A |
3.3243699999999996 |
nan |
nan |
nan |
B49 " |
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro- 2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]- 2,4-dimethyl-1H-pyrrole-3-carboxamide |
C22 H27 F N4 O2 |
CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C |
Bound ligand |
NON-POLYMER |
398.474 |
29 |
2.63524 |
3 |
3 |
8 |
3 |
169.729666574 |
77.23 |
KD |
20 |
14 |
Tryptophan fluorescence |
20 |
NR |
6 |
1.4286 |
3G0E
|
None
|
NA |
Not in interface |
P10721
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.2 |
0.212 |
MONOMERIC (AUTHOR) |
19164557
|
ATP-dependent molecular chaperone HSP82 |
L89V/L93I/V136M |
YES |
A |
3.80283 |
nan |
nan |
nan |
BC2 " |
Macbecin |
C30 H42 N2 O8 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC |
Bound ligand |
non-polymer |
558.663 |
40 |
3.3344 |
8 |
2 |
5 |
2 |
235.852917076 |
143.25 |
KD |
1455 |
3455 |
ITC |
NR |
NR |
-2000 |
-2.3746 |
2VWC
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.4 |
0.195 |
0.262 |
MONOMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
V136M |
NO |
A |
5.0797300000000005 |
0% |
extended strand |
no hbonds |
BC2 " |
Macbecin |
C30 H42 N2 O8 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=CC=C(C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)C)C)OC(=O)N)/C)C)OC)OC |
Bound ligand |
non-polymer |
558.663 |
40 |
3.3344 |
8 |
2 |
5 |
2 |
235.852917076 |
143.25 |
KD |
1455 |
2852.50 |
ITC |
NR |
NR |
-1397.50 |
-1.9605 |
2VWC
|
None
|
-0.643 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.4 |
0.195 |
0.262 |
MONOMERIC (AUTHOR) |
21778327
|
Acetylcholinesterase |
S203A |
NO |
A |
9.44712 |
No reference PDB |
No reference PDB |
No reference PDB |
BCH " |
Butyrylthiocholine |
C9 H20 N O S |
CCCC(=O)SCC[N+](C)(C)C |
Bound ligand |
NON-POLYMER |
190.326 |
12 |
1.7525 |
2 |
0 |
6 |
0 |
79.9132252252 |
17.07 |
KD |
230000 |
440000 |
Ambenonium kinetics |
22 |
7 |
-210000 |
-1.9130 |
None
|
2HA7
|
NA |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.66 |
0.2 |
0.24100000000000002 |
DIMERIC (AUTHOR) |
16837465
|
Acetylcholinesterase |
S203A |
NO |
A |
9.44712 |
No reference PDB |
No reference PDB |
No reference PDB |
BCH " |
Butyrylthiocholine |
C9 H20 N O S |
CCCC(=O)SCC[N+](C)(C)C |
Bound ligand |
NON-POLYMER |
190.326 |
12 |
1.7525 |
2 |
0 |
6 |
0 |
79.9132252252 |
17.07 |
KD |
280000 |
760000 |
Decidium kinetics |
22 |
7 |
-480000 |
-2.7143 |
None
|
2HA7
|
NA |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.66 |
0.2 |
0.24100000000000002 |
DIMERIC (AUTHOR) |
16837465
|
trypsin |
P190A |
YES |
A |
3.0895599999999996 |
0.7% |
loop or irregular |
no hbonds |
BEN " |
BENZAMIDINE |
C7 H8 N2 |
[H]/N=C(c1ccccc1)/N |
Bound ligand |
NON-POLYMER |
120.152 |
9 |
0.97067 |
1 |
2 |
1 |
1 |
53.8215869302 |
49.87 |
Ki |
16400 |
9900 |
Kinetic |
NR |
7.6 |
6500 |
1.6566 |
1OSS
|
None
|
-2.143 |
Not in interface |
P00775
|
STREPTOMYCES GRISEUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.16699999999999998 |
0.212 |
MONOMERIC (AUTHOR) |
12885239
|
trypsin |
P190S |
YES |
A |
3.0895599999999996 |
0.7% |
loop or irregular |
no hbonds |
BEN " |
BENZAMIDINE |
C7 H8 N2 |
[H]/N=C(c1ccccc1)/N |
Bound ligand |
NON-POLYMER |
120.152 |
9 |
0.97067 |
1 |
2 |
1 |
1 |
53.8215869302 |
49.87 |
Ki |
16400 |
4800 |
Kinetic |
NR |
7.6 |
11600 |
3.4167 |
1OSS
|
None
|
-2.527 |
Not in interface |
P00775
|
STREPTOMYCES GRISEUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.16699999999999998 |
0.212 |
MONOMERIC (AUTHOR) |
12885239
|
trypsin |
P190V |
YES |
A |
3.0895599999999996 |
0.7% |
loop or irregular |
no hbonds |
BEN " |
BENZAMIDINE |
C7 H8 N2 |
[H]/N=C(c1ccccc1)/N |
Bound ligand |
NON-POLYMER |
120.152 |
9 |
0.97067 |
1 |
2 |
1 |
1 |
53.8215869302 |
49.87 |
Ki |
16400 |
197000 |
Kinetic |
NR |
7.6 |
-180600 |
-12.0122 |
1OSS
|
None
|
-1.229 |
Not in interface |
P00775
|
STREPTOMYCES GRISEUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.16699999999999998 |
0.212 |
MONOMERIC (AUTHOR) |
12885239
|
trypsin |
T190P |
YES |
A |
3.0895599999999996 |
No reference PDB |
No reference PDB |
No reference PDB |
BEN " |
BENZAMIDINE |
C7 H8 N2 |
[H]/N=C(c1ccccc1)/N |
Bound ligand |
NON-POLYMER |
120.152 |
9 |
0.97067 |
1 |
2 |
1 |
1 |
53.8215869302 |
49.87 |
Ki |
2700 |
16400 |
Kinetic |
NR |
7.6 |
-13700 |
-6.0741 |
None
|
1OSS
|
NA |
Not in interface |
P00775
|
STREPTOMYCES GRISEUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.16699999999999998 |
0.212 |
MONOMERIC (AUTHOR) |
12885239
|
Beta-amylase |
T342A |
YES |
A |
3.06117 |
No reference PDB |
No reference PDB |
No reference PDB |
BGC / GLC " |
MALTOSE |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
8440000 |
1550000 |
Fluorescence |
37 |
5.4 |
6890000 |
5.4452 |
None
|
1WDS
|
NA |
Not in interface |
P10538
|
GLYCINE MAX |
HYDROLASE |
X-RAY DIFFRACTION |
1.64 |
0.171 |
0.2 |
MONOMERIC (AUTHOR) |
15794648
|
Esterase LipA |
G221I |
YES |
A |
3.2439999999999998 |
9.6% |
loop or irregular |
no hbonds |
BOG " |
B-octylglucoside |
C14 H28 O6 |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
292.369 |
20 |
0.1634 |
6 |
4 |
9 |
1 |
119.881692829 |
99.38 |
KD |
76700 |
11900 |
ITC |
NR |
7.5 |
64800 |
6.4454 |
3H2K
|
None
|
-0.625 |
Not in interface |
Q5H5J0
|
XANTHOMONAS ORYZAE PV. ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.188 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
19525415
|
Esterase LipA |
G231A |
YES |
A |
3.00323 |
0% |
alpha helix |
no hbonds |
BOG " |
B-octylglucoside |
C14 H28 O6 |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
292.369 |
20 |
0.1634 |
6 |
4 |
9 |
1 |
119.881692829 |
99.38 |
KD |
76700 |
588200 |
ITC |
NR |
7.5 |
-511500 |
-7.6688 |
3H2K
|
None
|
0.027 |
Not in interface |
Q5H5J0
|
XANTHOMONAS ORYZAE PV. ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.188 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
19525415
|
Esterase LipA |
G231F |
YES |
A |
3.00323 |
0% |
alpha helix |
no hbonds |
BOG " |
B-octylglucoside |
C14 H28 O6 |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
292.369 |
20 |
0.1634 |
6 |
4 |
9 |
1 |
119.881692829 |
99.38 |
KD |
76700 |
1960800 |
ITC |
NR |
7.5 |
-1884100 |
-25.5645 |
3H2K
|
None
|
-0.545 |
Not in interface |
Q5H5J0
|
XANTHOMONAS ORYZAE PV. ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.188 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
19525415
|
Esterase LipA |
G231I |
YES |
A |
3.00323 |
0% |
alpha helix |
no hbonds |
BOG " |
B-octylglucoside |
C14 H28 O6 |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
292.369 |
20 |
0.1634 |
6 |
4 |
9 |
1 |
119.881692829 |
99.38 |
KD |
76700 |
769200 |
ITC |
NR |
7.5 |
-692500 |
-10.0287 |
3H2K
|
None
|
0.468 |
Not in interface |
Q5H5J0
|
XANTHOMONAS ORYZAE PV. ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.188 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
19525415
|
Esterase LipA |
N228W |
YES |
A |
3.14987 |
0% |
loop or irregular |
unsaturated |
BOG " |
B-octylglucoside |
C14 H28 O6 |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
292.369 |
20 |
0.1634 |
6 |
4 |
9 |
1 |
119.881692829 |
99.38 |
KD |
76700 |
113600 |
ITC |
NR |
7.5 |
-36900 |
-1.4811 |
3H2K
|
None
|
-0.885 |
Not in interface |
Q5H5J0
|
XANTHOMONAS ORYZAE PV. ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.188 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
19525415
|
Esterase LipA |
S176A |
YES |
A |
3.7919300000000002 |
2.3% |
loop or irregular |
no hbonds |
BOG " |
B-octylglucoside |
C14 H28 O6 |
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
292.369 |
20 |
0.1634 |
6 |
4 |
9 |
1 |
119.881692829 |
99.38 |
KD |
76700 |
83300 |
ITC |
NR |
7.5 |
-6600 |
-1.0860 |
3H2K
|
None
|
-0.391 |
Not in interface |
Q5H5J0
|
XANTHOMONAS ORYZAE PV. ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.188 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
19525415
|
PROTEIN (STREPTAVIDIN) |
D128A |
YES |
A |
2.72128 |
0.8% |
extended strand |
unsaturated |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
0.2066 |
0.2066 |
ITC |
37 |
7 |
0 |
1 |
1DF8
|
None
|
-0.709 |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
BINDING PROTEIN |
X-RAY DIFFRACTION |
1.51 |
0.166 |
0.225 |
TETRAMERIC (AUTHOR) |
10850797
|
Circular permutant of avidin |
N76M |
YES |
A |
3.27678 |
No reference PDB |
No reference PDB |
No reference PDB |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
14 |
240 |
ITC |
25 |
7 |
-226 |
-17.1429 |
None
|
2JGS
|
NA |
Not in interface |
P02701
|
GALLUS GALLUS |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.203 |
0.251 |
TETRAMERIC (SOFTWARE) |
18381715
|
PROTEIN (STREPTAVIDIN) |
S45A |
YES |
A |
4.17638 |
No reference PDB |
No reference PDB |
No reference PDB |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
0.0002 |
0.2066 |
ITC |
37 |
7 |
-0.2064 |
-1033 |
None
|
1DF8
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
BINDING PROTEIN |
X-RAY DIFFRACTION |
1.51 |
0.166 |
0.225 |
TETRAMERIC (AUTHOR) |
10850797
|
Streptavidin |
S52G |
NO |
A |
9.19098 |
42.5% |
bend |
no hbonds |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
100 |
130 |
SPR |
25 |
7.4 |
-30 |
-1.30 |
3RY2
|
None
|
-0.657 |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
0.95 |
0.115 |
0.131 |
TETRAMERIC (AUTHOR) |
21520321
|
Streptavidin |
S52G/R53D |
NO |
A |
9.19098 |
nan |
nan |
nan |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
100 |
170 |
SPR |
25 |
7.4 |
-70 |
-1.70 |
3RY2
|
None
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
0.95 |
0.115 |
0.131 |
TETRAMERIC (AUTHOR) |
21520321
|
Streptavidin |
S52G/R53S |
NO |
A |
9.19098 |
nan |
nan |
nan |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
100 |
100 |
SPR |
25 |
7.4 |
0 |
1 |
3RY2
|
None
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
0.95 |
0.115 |
0.131 |
TETRAMERIC (AUTHOR) |
21520321
|
Streptavidin |
T90S/W108V/L110T/F29L/S52G/R53S |
YES |
A |
3.3134300000000003 |
nan |
nan |
nan |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
0.0006 |
0.140 |
Fluorescence Quenching |
25 |
NR |
-0.1394 |
-233.3333 |
3RY2
|
3RDO
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
0.95 |
0.115 |
0.131 |
TETRAMERIC (AUTHOR) |
21520321
|
Streptavidin |
T90S/W108V/L110T/F29L/S52G/R53S |
YES |
A |
3.3134300000000003 |
nan |
nan |
nan |
BTN " |
Biotin |
C10 H16 N2 O3 S |
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2 |
Bound ligand |
NON-POLYMER |
244.311 |
16 |
0.7968 |
3 |
3 |
5 |
2 |
98.3521800952 |
78.43 |
KD |
0.0001 |
0.1395 |
ITC |
25 |
NR |
-0.1394 |
-1395 |
3RY2
|
3RDO
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
0.95 |
0.115 |
0.131 |
TETRAMERIC (AUTHOR) |
21520321
|
VCA0042 |
L135R |
YES |
A |
3.4033800000000003 |
10% |
loop or irregular |
no hbonds |
C2E " |
c-di-GMP |
C20 H24 N10 O14 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2 |
Bound ligand |
NON-POLYMER |
690.411 |
46 |
-4.6608 |
20 |
8 |
2 |
7 |
252.600159102 |
349.62 |
KD |
170 |
55 |
ITC |
25 |
8 |
115 |
3.0909 |
2RDE
|
3KYG
|
-0.073 |
Not in interface |
A5F1K1
|
VIBRIO CHOLERAE |
UNKNOWN FUNCTION |
X-RAY DIFFRACTION |
1.92 |
0.195 |
0.209 |
DIMERIC (AUTHOR) |
20226196
|
5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase |
N199A |
YES |
A |
2.8472299999999997 |
19.5% |
310 helix |
no hbonds |
C2F " |
5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID |
C20 H25 N7 O6 |
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
459.456 |
33 |
-0.7396 |
9 |
7 |
10 |
3 |
187.5552501 |
202.77 |
KD |
10000 |
26500 |
Equilibrium dialysis |
NR |
6.1 |
-16500 |
-2.650 |
2E7F
|
2OGY
|
-0.802 |
Not in interface |
Q46389
|
MOORELLA THERMOACETICA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.23 |
DIMERIC (AUTHOR) |
17172470
|
5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase |
N199A |
YES |
A |
2.8472299999999997 |
19.5% |
310 helix |
no hbonds |
C2F " |
5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID |
C20 H25 N7 O6 |
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
459.456 |
33 |
-0.7396 |
9 |
7 |
10 |
3 |
187.5552501 |
202.77 |
KD |
290 |
33200 |
ITC |
NR |
5.1 |
-32910 |
-114.4828 |
2E7F
|
2OGY
|
-0.802 |
Not in interface |
Q46389
|
MOORELLA THERMOACETICA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.23 |
DIMERIC (AUTHOR) |
17172470
|
5-methyltetrahydrofolate corrinoid/iron sulfur protein methyltransferase |
N199A |
YES |
A |
2.8472299999999997 |
19.5% |
310 helix |
no hbonds |
C2F " |
5-METHYL-5,6,7,8-TETRAHYDROFOLIC ACID |
C20 H25 N7 O6 |
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
459.456 |
33 |
-0.7396 |
9 |
7 |
10 |
3 |
187.5552501 |
202.77 |
KD |
2100 |
21300 |
Tryptophan fluorescence quenching |
NR |
7.6 |
-19200 |
-10.1429 |
2E7F
|
2OGY
|
-0.802 |
Not in interface |
Q46389
|
MOORELLA THERMOACETICA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.23 |
DIMERIC (AUTHOR) |
17172470
|
Aldo-keto reductase family 1 member C1 |
F311A |
YES |
A |
4.08821 |
0% |
310 helix |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
6.60 |
Kinetic |
25 |
NR |
-0.70 |
-1.1186 |
3C3U
|
None
|
-0.328 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
F311L |
YES |
A |
4.08821 |
0% |
310 helix |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
7 |
Kinetic |
25 |
NR |
-1.10 |
-1.1864 |
3C3U
|
None
|
0.645 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
H222S |
YES |
A |
2.89269 |
1.3% |
loop or irregular |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
58 |
Kinetics |
24.85 |
7.4 |
-52.10 |
-9.8305 |
3C3U
|
None
|
-1.325 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
18620380
|
Aldo-keto reductase family 1 member C1 |
L306A |
YES |
A |
3.7984699999999996 |
0.7% |
loop or irregular |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
273 |
Kinetic |
25 |
NR |
-267.10 |
-46.2712 |
3C3U
|
None
|
-2.399 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L306A |
YES |
A |
3.7984699999999996 |
0.7% |
loop or irregular |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
270 |
Kinetics |
24.85 |
7.4 |
-264.10 |
-45.7627 |
3C3U
|
None
|
-2.399 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L308A |
YES |
A |
3.5933 |
1.7% |
loop or irregular |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
2790 |
Kinetic |
25 |
NR |
-2784.10 |
-472.8814 |
3C3U
|
None
|
-1.08 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L308A |
YES |
A |
3.5933 |
1.7% |
loop or irregular |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
2800 |
Kinetics |
24.85 |
7.4 |
-2794.10 |
-474.5763 |
3C3U
|
None
|
-1.08 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L308V |
YES |
A |
3.5933 |
1.7% |
loop or irregular |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
78 |
Kinetic |
25 |
NR |
-72.10 |
-13.2203 |
3C3U
|
3GUG
|
-0.156 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L54V |
YES |
A |
3.48346 |
11.5% |
310 helix |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
85 |
Kinetic |
25 |
NR |
-79.10 |
-14.4068 |
3C3U
|
None
|
-1.618 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Aldo-keto reductase family 1 member C1 |
L54V |
YES |
A |
3.48346 |
11.5% |
310 helix |
no hbonds |
C2U " |
DCSA |
C7 H4 Cl2 O3 |
c1c(cc(c(c1C(=O)O)O)Cl)Cl |
Bound ligand |
NON-POLYMER |
207.011 |
12 |
2.3972 |
2 |
2 |
1 |
1 |
78.1528672921 |
57.53 |
Ki |
5.90 |
85 |
Kinetics |
24.85 |
7.4 |
-79.10 |
-14.4068 |
3C3U
|
None
|
-1.618 |
Not in interface |
Q04828
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.174 |
0.218 |
MONOMERIC (AUTHOR) |
21414777
|
Beta-lactamase TEM |
M182T |
NO |
A |
12.7581 |
No reference PDB |
No reference PDB |
No reference PDB |
CBT " |
N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL- 5-AMINE |
C15 H13 Cl2 N5 |
c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl |
Bound ligand |
NON-POLYMER |
334.203 |
22 |
2.9276 |
4 |
1 |
5 |
3 |
137.415306953 |
57.7 |
Ki |
490000 |
480000 |
Kinetic |
25 |
NR |
10000 |
1.0208 |
None
|
1PZO
|
NA |
Not in interface |
P62593
|
ESCHERICHIA COLI |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.191 |
0.247 |
MONOMERIC (AUTHOR) |
15037085
|
Beta-lactamase TEM |
T182M/G238A |
NO |
A |
6.564839999999999 |
nan |
nan |
nan |
CBT " |
N,N-BIS(4-CHLOROBENZYL)-1H-1,2,3,4-TETRAAZOL- 5-AMINE |
C15 H13 Cl2 N5 |
c1cc(ccc1CN(Cc2ccc(cc2)Cl)c3n[nH]nn3)Cl |
Bound ligand |
NON-POLYMER |
334.203 |
22 |
2.9276 |
4 |
1 |
5 |
3 |
137.415306953 |
57.7 |
Ki |
480000 |
590000 |
Kinetic |
25 |
NR |
-110000 |
-1.2292 |
1PZO
|
None
|
NA |
Not in interface |
P62593
|
ESCHERICHIA COLI |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.191 |
0.247 |
MONOMERIC (AUTHOR) |
15037085
|
Acetylcholinesterase |
S203A |
NO |
A |
8.740219999999999 |
0% |
loop or irregular |
no hbonds |
CHH " |
4-ketoamyltrimethylammonium |
C8 H18 N O |
CC(=O)CCC[N+](C)(C)C |
Bound ligand |
NON-POLYMER |
144.235 |
10 |
1.0618 |
1 |
0 |
4 |
0 |
63.4251730854 |
17.07 |
KD |
37000 |
860000 |
Ambenonium kinetics |
22 |
7 |
-823000 |
-23.2432 |
2HA0
|
None
|
-0.923 |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.2 |
0.182 |
0.21899999999999997 |
DIMERIC (AUTHOR) |
16837465
|
Acetylcholinesterase |
S203A |
YES |
A |
3.77777 |
5.2% |
loop or irregular |
no hbonds |
CHT " |
Choline |
C5 H14 N O |
C[N+](C)(C)CCO |
Bound ligand |
NON-POLYMER |
104.171 |
7 |
-0.3151 |
1 |
1 |
2 |
0 |
44.9630583944 |
20.23 |
KD |
930000 |
3400000 |
Ambenonium kinetics |
22 |
7 |
-2470000 |
-3.6559 |
2HA3
|
None
|
-1.101 |
Not in interface |
P21836
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.25 |
0.175 |
0.19899999999999998 |
DIMERIC (AUTHOR) |
16837465
|
Cholesterol 24-hydroxylase |
T306A |
YES |
A |
4.07345 |
0% |
alpha helix |
no hbonds |
CL6 " |
Clotrimazole |
C22 H17 Cl N2 |
c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4 |
Bound ligand |
NON-POLYMER |
344.837 |
25 |
5.3767 |
2 |
0 |
4 |
4 |
151.909673968 |
17.82 |
KD |
4 |
5 |
Spectral Binding |
NR |
7.2 |
-1 |
-1.250 |
3MDV
|
None
|
-0.572 |
Not in interface |
Q9Y6A2
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.4 |
0.209 |
0.228 |
MONOMERIC (AUTHOR) |
20667828
|
Holo-[acyl-carrier-protein] synthase (ACPS) |
D111A |
YES |
A |
4.713430000000001 |
94.2% |
extended strand |
unsaturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
380 |
850 |
ITC |
25 |
8 |
-470 |
-2.2368 |
2JBZ
|
2WDY
|
0.095 |
-0.162 |
O86785
|
STREPTOMYCES COELICOLOR |
TRANSFERASE |
X-RAY DIFFRACTION |
1.62 |
0.187 |
0.215 |
TRIMERIC (AUTHOR) |
21595442
|
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex |
D288A |
YES |
A |
2.87246 |
75.6% |
extended strand |
unsaturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
3000 |
13000 |
ITC |
20 |
7.5 |
-10000 |
-4.3333 |
2II4
|
None
|
0.111 |
Not in interface |
P11181
|
BOS TAURUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.59 |
0.17 |
0.22899999999999998 |
24-MERIC (AUTHOR) |
17124494
|
Holo-[acyl-carrier-protein] synthase (ACPS) |
E57A |
YES |
A |
2.8123299999999998 |
33.2% |
alpha helix |
saturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
380 |
2500 |
ITC |
25 |
8 |
-2120 |
-6.5789 |
2JBZ
|
None
|
-0.854 |
Not in interface |
O86785
|
STREPTOMYCES COELICOLOR |
TRANSFERASE |
X-RAY DIFFRACTION |
1.62 |
0.187 |
0.215 |
TRIMERIC (AUTHOR) |
21595442
|
Holo-[acyl-carrier-protein] synthase (ACPS) |
H110A |
YES |
A |
2.61553 |
20.7% |
extended strand |
saturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
380 |
450 |
ITC |
25 |
8 |
-70 |
-1.1842 |
2JBZ
|
2WDS
|
-0.393 |
-0.688 |
O86785
|
STREPTOMYCES COELICOLOR |
TRANSFERASE |
X-RAY DIFFRACTION |
1.62 |
0.187 |
0.215 |
TRIMERIC (AUTHOR) |
21595442
|
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex |
K252N |
NO |
A |
11.5765 |
5% |
alpha helix |
unsaturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
3000 |
11000 |
ITC |
20 |
7.5 |
-8000 |
-3.6667 |
2II4
|
None
|
-1.768 |
Not in interface |
P11181
|
BOS TAURUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.59 |
0.17 |
0.22899999999999998 |
24-MERIC (AUTHOR) |
17124494
|
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex |
L293A |
YES |
A |
3.93106 |
39.7% |
extended strand |
no hbonds |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
3000 |
25000 |
ITC |
20 |
7.5 |
-22000 |
-8.3333 |
2II4
|
None
|
-0.982 |
Not in interface |
P11181
|
BOS TAURUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.59 |
0.17 |
0.22899999999999998 |
24-MERIC (AUTHOR) |
17124494
|
Holo-[acyl-carrier-protein] synthase (ACPS) |
R15A |
NO |
A |
7.765860000000001 |
88.8% |
alpha helix |
saturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
380 |
800 |
ITC |
25 |
8 |
-420 |
-2.1053 |
2JBZ
|
None
|
0.018 |
Not in interface |
O86785
|
STREPTOMYCES COELICOLOR |
TRANSFERASE |
X-RAY DIFFRACTION |
1.62 |
0.187 |
0.215 |
TRIMERIC (AUTHOR) |
21595442
|
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex |
R230G |
YES |
A |
2.64653 |
20.1% |
alpha helix |
no hbonds |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
3000 |
29000 |
ITC |
20 |
7.5 |
-26000 |
-9.6667 |
2II4
|
None
|
-2.954 |
Not in interface |
P11181
|
BOS TAURUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.59 |
0.17 |
0.22899999999999998 |
24-MERIC (AUTHOR) |
17124494
|
Lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex |
R240C |
NO |
A |
14.9939 |
58.8% |
h-bonded turn |
saturated |
COA " |
Coenzyme A |
C21 H36 N7 O16 P3 S |
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O |
Bound ligand |
NON-POLYMER |
767.534 |
48 |
-1.9897 |
18 |
10 |
20 |
3 |
276.92407279 |
346.56 |
KD |
3000 |
9100 |
ITC |
20 |
7.5 |
-6100 |
-3.0333 |
2II4
|
None
|
-0.581 |
Not in interface |
P11181
|
BOS TAURUS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.59 |
0.17 |
0.22899999999999998 |
24-MERIC (AUTHOR) |
17124494
|
DesT |
F166A |
YES |
A |
3.7600599999999997 |
2.6% |
alpha helix |
no hbonds |
COA / PLM " |
Palmitoyl-CoA |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
2060 |
3400 |
Fluorescence |
NR |
7.5 |
-1340 |
-1.6505 |
3LSJ
|
None
|
-2.68 |
Not in interface |
Q9HUS3
|
PSEUDOMONAS AERUGINOSA |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.223 |
0.276 |
DIMERIC (AUTHOR) |
20639888
|
DesT |
F71A |
YES |
A |
3.67141 |
8.3% |
alpha helix |
no hbonds |
COA / PLM " |
Palmitoyl-CoA |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
2060 |
2940 |
Fluorescence |
NR |
7.5 |
-880 |
-1.4272 |
3LSJ
|
None
|
-2.393 |
Not in interface |
Q9HUS3
|
PSEUDOMONAS AERUGINOSA |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.223 |
0.276 |
DIMERIC (AUTHOR) |
20639888
|
DesT |
F96A |
YES |
A |
4.20845 |
0% |
alpha helix |
no hbonds |
COA / PLM " |
Palmitoyl-CoA |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
2060 |
3390 |
Fluorescence |
NR |
7.5 |
-1330 |
-1.6456 |
3LSJ
|
None
|
-1.627 |
Not in interface |
Q9HUS3
|
PSEUDOMONAS AERUGINOSA |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.223 |
0.276 |
DIMERIC (AUTHOR) |
20639888
|
DesT |
L169A |
NO |
A |
8.128169999999999 |
4.1% |
310 helix |
no hbonds |
COA / PLM " |
Palmitoyl-CoA |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
2060 |
1510 |
Fluorescence |
NR |
7.5 |
550 |
1.3642 |
3LSJ
|
None
|
-2.695 |
Not in interface |
Q9HUS3
|
PSEUDOMONAS AERUGINOSA |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.223 |
0.276 |
DIMERIC (AUTHOR) |
20639888
|
DesT |
Y115A |
NO |
A |
10.0483 |
88.3% |
310 helix |
no hbonds |
COA / PLM " |
Palmitoyl-CoA |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
2060 |
2340 |
Fluorescence |
NR |
7.5 |
-280 |
-1.1359 |
3LSJ
|
None
|
-2.844 |
Not in interface |
Q9HUS3
|
PSEUDOMONAS AERUGINOSA |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.223 |
0.276 |
DIMERIC (AUTHOR) |
20639888
|
Soluble acetylcholine receptor |
C190A/C191A |
YES |
A |
3.49378 |
nan |
nan |
nan |
COC " |
COCAINE |
C17 H21 N O4 |
C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC |
Bound ligand |
NON-POLYMER |
303.353 |
22 |
1.8677 |
5 |
0 |
5 |
3 |
129.7440724 |
55.84 |
KD |
1800 |
2100 |
Radioligand Competition |
NR |
7 |
-300 |
-1.1667 |
2PGZ
|
None
|
NA |
Not in interface |
Q8WSF8
|
APLYSIA CALIFORNICA |
CHOLINE-BINDING PROTEIN |
X-RAY DIFFRACTION |
1.76 |
0.18 |
0.21 |
PENTAMERIC (AUTHOR) |
17481657
|
Branched-chain-amino-acid aminotransferase, mitochondrial |
A315C |
NO |
A |
36.071999999999996 |
3.3% |
h-bonded turn |
no hbonds |
COI " |
2-OXO-4-METHYLPENTANOIC ACID |
C6 H10 O3 |
CC(C)CC(=O)C(=O)O |
Bound ligand |
NON-POLYMER |
130.142 |
9 |
0.6862 |
2 |
1 |
3 |
0 |
53.6812395521 |
54.37 |
KD |
6100000 |
1400000 |
Kinetic |
25 |
8 |
4700000 |
4.3571 |
2HDK
|
None
|
-0.809 |
Not in interface |
O15382
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.182 |
0.237 |
DIMERIC (AUTHOR) |
17050531
|
Branched-chain-amino-acid aminotransferase, mitochondrial |
A318C |
NO |
A |
38.3478 |
2% |
extended strand |
no hbonds |
COI " |
2-OXO-4-METHYLPENTANOIC ACID |
C6 H10 O3 |
CC(C)CC(=O)C(=O)O |
Bound ligand |
NON-POLYMER |
130.142 |
9 |
0.6862 |
2 |
1 |
3 |
0 |
53.6812395521 |
54.37 |
KD |
6100000 |
5400000 |
Kinetic |
25 |
8 |
700000 |
1.1296 |
2HDK
|
None
|
-0.134 |
Not in interface |
O15382
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.182 |
0.237 |
DIMERIC (AUTHOR) |
17050531
|
Branched-chain-amino-acid aminotransferase, mitochondrial |
C315A/C318A |
NO |
A |
36.071999999999996 |
No reference PDB |
No reference PDB |
No reference PDB |
COI " |
2-OXO-4-METHYLPENTANOIC ACID |
C6 H10 O3 |
CC(C)CC(=O)C(=O)O |
Bound ligand |
NON-POLYMER |
130.142 |
9 |
0.6862 |
2 |
1 |
3 |
0 |
53.6812395521 |
54.37 |
KD |
300000 |
6100000 |
Kinetic |
25 |
8 |
-5800000 |
-20.3333 |
None
|
2HDK
|
NA |
Not in interface |
O15382
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.182 |
0.237 |
DIMERIC (AUTHOR) |
17050531
|
Dihydrofolate reductase-thymidylate synthase |
A16C |
YES |
A |
3.7228 |
0.3% |
extended strand |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.80 |
Kinetic |
NR |
7 |
-0.20 |
-1.3333 |
3QGT
|
None
|
-0.354 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16C/S108T |
YES |
A |
3.14644 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.30 |
Kinetic |
NR |
7 |
0.30 |
2 |
3QGT
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16G |
YES |
A |
3.7228 |
0.3% |
extended strand |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
1.40 |
Kinetic |
NR |
7 |
-0.80 |
-2.3333 |
3QGT
|
None
|
-1.488 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16G/S108T |
YES |
A |
3.14644 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.70 |
Kinetic |
NR |
7 |
-0.10 |
-1.1667 |
3QGT
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16S |
YES |
A |
3.7228 |
0.3% |
extended strand |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
12 |
Kinetic |
NR |
7 |
-11.40 |
-20 |
3QGT
|
None
|
-1.541 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16S/S108T |
YES |
A |
3.14644 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.70 |
Kinetic |
NR |
7 |
-0.10 |
-1.1667 |
3QGT
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16T/S108T |
YES |
A |
3.14644 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.90 |
Kinetic |
NR |
7 |
-0.30 |
-1.50 |
3QGT
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16V/S108T |
YES |
A |
3.14644 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.60 |
Kinetic |
NR |
7 |
0 |
1 |
3QGT
|
3UM5
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
C59R/S108N |
YES |
A |
3.14644 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.20 |
9.80 |
Kinetic |
25 |
7 |
-9.60 |
-49 |
3QGT
|
1J3J
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
12704428
|
Dihydrofolate reductase-thymidylate synthase |
N51I/C59R/S108N/I164L |
YES |
A |
2.74244 |
nan |
nan |
nan |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.20 |
283 |
Kinetic |
25 |
7 |
-282.80 |
-1415 |
3QGT
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
12704428
|
Dihydrofolate reductase-thymidylate synthase |
S108N |
YES |
A |
3.14644 |
0% |
alpha helix |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
14 |
Kinetic |
NR |
7 |
-13.40 |
-23.3333 |
3QGT
|
None
|
-0.538 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
S108T |
YES |
A |
3.14644 |
0% |
alpha helix |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
0.60 |
0.60 |
Kinetic |
NR |
7 |
0 |
1 |
3QGT
|
None
|
-0.315 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.222 |
0.26 |
DIMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase |
T86N |
YES |
A |
3.2349 |
0% |
alpha helix |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
24.20 |
179 |
Kinetic |
NR |
7 |
-154.80 |
-7.3967 |
3QFX
|
None
|
-1.037 |
Not in interface |
Q27783
|
TRYPANOSOMA BRUCEI RHODESIENSE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.187 |
0.235 |
MONOMERIC (AUTHOR) |
21650210
|
Dihydrofolate reductase |
T86S |
YES |
A |
3.2349 |
0% |
alpha helix |
no hbonds |
CP6 " |
Pyrimethamine |
C12 H13 Cl N4 |
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl |
Bound ligand |
NON-POLYMER |
248.711 |
17 |
2.5238 |
4 |
2 |
2 |
2 |
104.640725137 |
77.82 |
Ki |
24.20 |
2.10 |
Kinetic |
NR |
7 |
22.10 |
11.5238 |
3QFX
|
None
|
-1.418 |
Not in interface |
Q27783
|
TRYPANOSOMA BRUCEI RHODESIENSE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.187 |
0.235 |
MONOMERIC (AUTHOR) |
21650210
|
GLUR2-FLOP LIGAND-BINDING CORE (S1S2J) |
Y187F |
YES |
A |
4.5393300000000005 |
0.1% |
extended strand |
no hbonds |
CPW " |
(S)-2-AMINO-3-(1,3,5,7-PENTAHYDRO-2,4-DIOXO- CYCLOPENTA[E]PYRIMIDIN-1-YL) PROIONIC ACID |
C10 H13 N3 O4 |
C1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
239.228 |
17 |
-2.0447 |
5 |
3 |
3 |
2 |
95.8831828502 |
118.18 |
Ki |
393 |
3330 |
Radioligand binding |
4 |
7.2 |
-2937 |
-8.4733 |
1SYH
|
1SYI
|
-1.25 |
-0.382 |
P19491
|
RATTUS NORVEGICUS |
MEMBRANE PROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.17600000000000002 |
0.19899999999999998 |
DIMERIC (AUTHOR) |
15591246
|
CGL3 lectin |
R81A |
YES |
A |
2.6673299999999998 |
21.4% |
loop or irregular |
no hbonds |
CTO " |
Chitotriose |
C24 H41 N3 O16 |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N |
Saccharide |
D-SACCHARIDE |
627.593 |
43 |
-7.1416 |
16 |
11 |
13 |
3 |
245.171175214 |
295.29 |
KD |
351000 |
893000 |
ITC |
25 |
NR |
-542000 |
-2.5442 |
2R0H
|
None
|
-0.361 |
Not in interface |
Q206Z5
|
COPRINUS CINEREUS |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.9 |
0.195 |
0.254 |
TETRAMERIC (AUTHOR) |
18440554
|
SIALIDASE |
F370D |
YES |
A |
3.27128 |
1.3% |
loop or irregular |
no hbonds |
DAN " |
2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID |
C11 H17 N O8 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O |
Bound ligand |
NON-POLYMER |
291.255 |
20 |
-3.0666 |
7 |
6 |
6 |
1 |
113.65085836 |
156.55 |
Ki |
550 |
4300 |
Kinetic |
37 |
NR |
-3750 |
-7.8182 |
1WCQ
|
None
|
-2.984 |
Not in interface |
Q02834
|
MICROMONOSPORA VIRIDIFACIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.175 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
16206228
|
SIALIDASE |
F370E |
YES |
A |
3.27128 |
1.3% |
loop or irregular |
no hbonds |
DAN " |
2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID |
C11 H17 N O8 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O |
Bound ligand |
NON-POLYMER |
291.255 |
20 |
-3.0666 |
7 |
6 |
6 |
1 |
113.65085836 |
156.55 |
Ki |
550 |
1600 |
Kinetic |
37 |
NR |
-1050 |
-2.9091 |
1WCQ
|
None
|
-2.932 |
Not in interface |
Q02834
|
MICROMONOSPORA VIRIDIFACIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.175 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
16206228
|
SIALIDASE |
Y370F |
YES |
A |
3.27128 |
No reference PDB |
No reference PDB |
No reference PDB |
DAN " |
2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID |
C11 H17 N O8 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O |
Bound ligand |
NON-POLYMER |
291.255 |
20 |
-3.0666 |
7 |
6 |
6 |
1 |
113.65085836 |
156.55 |
Ki |
140 |
550 |
Kinetic |
37 |
NR |
-410 |
-3.9286 |
None
|
1WCQ
|
NA |
Not in interface |
Q02834
|
MICROMONOSPORA VIRIDIFACIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.175 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
16206228
|
THYMIDYLATE SYNTHASE |
N229A |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
360 |
Compeition |
NR |
7.4 |
159640 |
444.4444 |
1NJE
|
None
|
-0.615 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229C |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
490 |
Compeition |
NR |
7.4 |
159510 |
326.5306 |
1NJE
|
1NJA
|
-0.007 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229C |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
5000 |
Kinetic |
20 |
7.4 |
2995000 |
600 |
1NJE
|
1NJA
|
-0.007 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229D |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
2800 |
Compeition |
NR |
7.4 |
157200 |
57.1429 |
1NJE
|
1NJC
|
-1.75 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229D |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
150000 |
Kinetic |
20 |
7.4 |
2850000 |
20 |
1NJE
|
1NJC
|
-1.75 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229E |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
20000 |
Compeition |
NR |
7.4 |
140000 |
8 |
1NJE
|
None
|
-1.422 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229E |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
390000 |
Kinetic |
20 |
7.4 |
2610000 |
7.6923 |
1NJE
|
None
|
-1.422 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229G |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
550 |
Compeition |
NR |
7.4 |
159450 |
290.9091 |
1NJE
|
None
|
-1.54 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229G |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
10000 |
Kinetic |
20 |
7.4 |
2990000 |
300 |
1NJE
|
None
|
-1.54 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229I |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
100000 |
Kinetic |
20 |
7.4 |
2900000 |
30 |
1NJE
|
None
|
0.685 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229L |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
59000 |
Kinetic |
20 |
7.4 |
2941000 |
50.8475 |
1NJE
|
None
|
0.68 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229M |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
7800 |
Kinetic |
20 |
7.4 |
2992200 |
384.6154 |
1NJE
|
None
|
0.643 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229Q |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
270000 |
Compeition |
NR |
7.4 |
-110000 |
-1.6875 |
1NJE
|
None
|
-0.443 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229Q |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
5400000 |
Kinetic |
20 |
7.4 |
-2400000 |
-1.80 |
1NJE
|
None
|
-0.443 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229S |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
400 |
Compeition |
NR |
7.4 |
159600 |
400 |
1NJE
|
None
|
-1.162 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229T |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
710 |
Compeition |
NR |
7.4 |
159290 |
225.3521 |
1NJE
|
None
|
-0.603 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229T |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
1700 |
Kinetic |
20 |
7.4 |
2998300 |
1764.7059 |
1NJE
|
None
|
-0.603 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229V |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
KD |
160000 |
5000 |
Compeition |
NR |
7.4 |
155000 |
32 |
1NJE
|
None
|
0.297 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229V |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
79000 |
Kinetic |
20 |
7.4 |
2921000 |
37.9747 |
1NJE
|
None
|
0.297 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229W |
YES |
A |
3.07393 |
4.3% |
alpha helix |
saturated |
DCM " |
2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE |
C9 H14 N3 O7 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
307.197 |
20 |
-1.7412 |
8 |
4 |
4 |
2 |
112.560365174 |
157.13 |
Ki |
3000000 |
260000 |
Kinetic |
20 |
7.4 |
2740000 |
11.5385 |
1NJE
|
None
|
-0.416 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.213 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
GLUTAMATE RACEMASE |
D7S |
NO |
A |
5.06203 |
5% |
extended strand |
no hbonds |
DGN " |
D-GLUTAMINE |
C5 H10 N2 O3 |
C(CC(=O)N)[C@H](C(=O)O)N |
Amino Acid |
D-PEPTIDE LINKING |
146.144 |
10 |
-1.3362 |
3 |
3 |
4 |
0 |
57.9960788317 |
106.41 |
Km |
550000 |
350000 |
Kinetics |
NR |
NR |
200000 |
1.5714 |
1B74
|
None
|
-1.279 |
-0.678 |
P56868
|
AQUIFEX PYROPHILUS |
ISOMERASE |
X-RAY DIFFRACTION |
2.3 |
0.221 |
0.28600000000000003 |
DIMERIC (AUTHOR) |
10331867
|
GLUTAMATE RACEMASE |
E147N |
YES |
A |
2.54297 |
89.8% |
loop or irregular |
saturated |
DGN " |
D-GLUTAMINE |
C5 H10 N2 O3 |
C(CC(=O)N)[C@H](C(=O)O)N |
Amino Acid |
D-PEPTIDE LINKING |
146.144 |
10 |
-1.3362 |
3 |
3 |
4 |
0 |
57.9960788317 |
106.41 |
Km |
550000 |
3000000 |
Kinetics |
NR |
NR |
-2450000 |
-5.4545 |
1B74
|
None
|
-0.644 |
Not in interface |
P56868
|
AQUIFEX PYROPHILUS |
ISOMERASE |
X-RAY DIFFRACTION |
2.3 |
0.221 |
0.28600000000000003 |
DIMERIC (AUTHOR) |
10331867
|
Dihydrofolate reductase |
N64F |
YES |
A |
4.8730199999999995 |
37.3% |
310 helix |
unsaturated |
DH1 " |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
C17 H22 N4 O4 |
COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
346.381 |
25 |
1.8741 |
7 |
3 |
9 |
2 |
145.345015794 |
133.58 |
Ki |
230 |
5.20 |
Kinetic |
37 |
7.4 |
224.80 |
44.2308 |
3FS6
|
None
|
-0.618 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.23 |
0.245 |
0.26 |
MONOMERIC (AUTHOR) |
19196009
|
Dihydrofolate reductase |
N64S |
YES |
A |
4.8730199999999995 |
37.3% |
310 helix |
unsaturated |
DH1 " |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
C17 H22 N4 O4 |
COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
346.381 |
25 |
1.8741 |
7 |
3 |
9 |
2 |
145.345015794 |
133.58 |
Ki |
230 |
23 |
Kinetic |
37 |
7.4 |
207 |
10 |
3FS6
|
None
|
-0.413 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.23 |
0.245 |
0.26 |
MONOMERIC (AUTHOR) |
19196009
|
Dihydrofolate reductase |
Q35K |
YES |
A |
3.3212699999999997 |
39.5% |
alpha helix |
unsaturated |
DH1 " |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
C17 H22 N4 O4 |
COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
346.381 |
25 |
1.8741 |
7 |
3 |
9 |
2 |
145.345015794 |
133.58 |
Ki |
230 |
8.30 |
Kinetic |
37 |
7.4 |
221.70 |
27.7108 |
3FS6
|
3F8Y
|
-0.055 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.23 |
0.245 |
0.26 |
MONOMERIC (AUTHOR) |
19196009
|
Dihydrofolate reductase |
Q35K/N64F |
YES |
A |
3.3212699999999997 |
nan |
nan |
nan |
DH1 " |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
C17 H22 N4 O4 |
COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
346.381 |
25 |
1.8741 |
7 |
3 |
9 |
2 |
145.345015794 |
133.58 |
Ki |
230 |
13 |
Kinetic |
37 |
7.4 |
217 |
17.6923 |
3FS6
|
3F91
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.23 |
0.245 |
0.26 |
MONOMERIC (AUTHOR) |
19196009
|
Dihydrofolate reductase |
Q35S |
YES |
A |
3.3212699999999997 |
39.5% |
alpha helix |
unsaturated |
DH1 " |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
C17 H22 N4 O4 |
COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
346.381 |
25 |
1.8741 |
7 |
3 |
9 |
2 |
145.345015794 |
133.58 |
Ki |
230 |
350 |
Kinetic |
37 |
7.4 |
-120 |
-1.5217 |
3FS6
|
None
|
-0.884 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.23 |
0.245 |
0.26 |
MONOMERIC (AUTHOR) |
19196009
|
Dihydrofolate reductase |
Q35S/N64S |
YES |
A |
3.3212699999999997 |
nan |
nan |
nan |
DH1 " |
2,4-DIAMINO-5-[2-METHOXY-5-(4-CARBOXYBUTYLOXY)BENZYL]PYRIMIDINE |
C17 H22 N4 O4 |
COc1ccc(cc1Cc2cnc(nc2N)N)OCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
346.381 |
25 |
1.8741 |
7 |
3 |
9 |
2 |
145.345015794 |
133.58 |
Ki |
230 |
66 |
Kinetic |
37 |
7.4 |
164 |
3.4848 |
3FS6
|
3F8Z
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.23 |
0.245 |
0.26 |
MONOMERIC (AUTHOR) |
19196009
|
PROTOCATECHUATE 3,4-DIOXYGENASE |
Y408C |
YES |
I |
3.09955 |
21.9% |
loop or irregular |
saturated |
DHB " |
3,4-dihydroxybenzoate |
C7 H6 O4 |
c1cc(c(cc1C(=O)O)O)O |
Bound ligand |
NON-POLYMER |
154.12 |
11 |
0.796 |
3 |
3 |
1 |
1 |
62.3405685905 |
77.76 |
KD |
2500 |
57000 |
Optical Titration |
25 |
NR |
-54500 |
-22.80 |
3PCA
|
1YKL
|
-0.87 |
Not in interface |
P00437
|
PSEUDOMONAS PUTIDA |
DIOXYGENASE |
X-RAY DIFFRACTION |
2.2 |
0.165 |
0.0 |
24-MERIC (AUTHOR) |
16101286
|
PROTOCATECHUATE 3,4-DIOXYGENASE |
Y408H |
YES |
I |
3.09955 |
21.9% |
loop or irregular |
saturated |
DHB " |
3,4-dihydroxybenzoate |
C7 H6 O4 |
c1cc(c(cc1C(=O)O)O)O |
Bound ligand |
NON-POLYMER |
154.12 |
11 |
0.796 |
3 |
3 |
1 |
1 |
62.3405685905 |
77.76 |
KD |
2500 |
39000 |
Optical Titration |
25 |
NR |
-36500 |
-15.60 |
3PCA
|
1YKP
|
-1.305 |
Not in interface |
P00437
|
PSEUDOMONAS PUTIDA |
DIOXYGENASE |
X-RAY DIFFRACTION |
2.2 |
0.165 |
0.0 |
24-MERIC (AUTHOR) |
16101286
|
Sex Hormone-Binding Globulin |
H136Q |
NO |
A |
8.532169999999999 |
63% |
bend |
saturated |
DHT " |
5-ALPHA-DIHYDROTESTOSTERONE |
C19 H30 O2 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
Bound ligand |
NON-POLYMER |
290.44 |
21 |
3.9591 |
2 |
1 |
0 |
4 |
128.240640325 |
37.3 |
KD |
0.90 |
1.20 |
Radioligand |
NR |
7.5 |
-0.30 |
-1.3333 |
1KDK
|
None
|
0.507 |
Not in interface |
P04278
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.19399999999999998 |
0.245 |
DIMERIC (AUTHOR) |
12054810
|
Sex Hormone-Binding Globulin |
K134A |
YES |
A |
3.5447599999999997 |
8.1% |
loop or irregular |
unsaturated |
DHT " |
5-ALPHA-DIHYDROTESTOSTERONE |
C19 H30 O2 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
Bound ligand |
NON-POLYMER |
290.44 |
21 |
3.9591 |
2 |
1 |
0 |
4 |
128.240640325 |
37.3 |
KD |
0.90 |
1.60 |
Radioligand |
NR |
7.5 |
-0.70 |
-1.7778 |
1KDK
|
None
|
-1.018 |
Not in interface |
P04278
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.19399999999999998 |
0.245 |
DIMERIC (AUTHOR) |
12054810
|
Sex Hormone-Binding Globulin |
L131G |
YES |
A |
4.55716 |
1.1% |
loop or irregular |
no hbonds |
DHT " |
5-ALPHA-DIHYDROTESTOSTERONE |
C19 H30 O2 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
Bound ligand |
NON-POLYMER |
290.44 |
21 |
3.9591 |
2 |
1 |
0 |
4 |
128.240640325 |
37.3 |
KD |
0.90 |
14.60 |
Radioligand |
NR |
7.5 |
-13.70 |
-16.2222 |
1KDK
|
None
|
-2.703 |
Not in interface |
P04278
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.19399999999999998 |
0.245 |
DIMERIC (AUTHOR) |
12054810
|
Sex Hormone-Binding Globulin |
P130G |
NO |
A |
7.54863 |
71.9% |
loop or irregular |
no hbonds |
DHT " |
5-ALPHA-DIHYDROTESTOSTERONE |
C19 H30 O2 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
Bound ligand |
NON-POLYMER |
290.44 |
21 |
3.9591 |
2 |
1 |
0 |
4 |
128.240640325 |
37.3 |
KD |
0.90 |
1.30 |
Radioligand |
NR |
7.5 |
-0.40 |
-1.4444 |
1KDK
|
None
|
-0.501 |
Not in interface |
P04278
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.19399999999999998 |
0.245 |
DIMERIC (AUTHOR) |
12054810
|
Sex Hormone-Binding Globulin |
P137G |
NO |
A |
10.7253 |
47.1% |
loop or irregular |
no hbonds |
DHT " |
5-ALPHA-DIHYDROTESTOSTERONE |
C19 H30 O2 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
Bound ligand |
NON-POLYMER |
290.44 |
21 |
3.9591 |
2 |
1 |
0 |
4 |
128.240640325 |
37.3 |
KD |
0.90 |
1 |
Radioligand |
NR |
7.5 |
-0.10 |
-1.1111 |
1KDK
|
None
|
-1.73 |
-0.493 |
P04278
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.19399999999999998 |
0.245 |
DIMERIC (AUTHOR) |
12054810
|
Androgen Receptor |
W741L |
YES |
A |
4.11881 |
0.1% |
alpha helix |
saturated |
DHT " |
5-ALPHA-DIHYDROTESTOSTERONE |
C19 H30 O2 |
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
Bound ligand |
NON-POLYMER |
290.44 |
21 |
3.9591 |
2 |
1 |
0 |
4 |
128.240640325 |
37.3 |
Ki |
2 |
81 |
Radio-competition |
NR |
NR |
-79 |
-40.50 |
2AMA
|
None
|
-2.256 |
Not in interface |
P10275
|
HOMO SAPIENS |
HORMONE/GROWTH FACTOR RECEPTOR |
X-RAY DIFFRACTION |
1.9 |
0.214 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15833816
|
Cytochrome P450 55A1 |
S73G |
YES |
A |
3.26713 |
No reference PDB |
No reference PDB |
No reference PDB |
DND " |
PAAD |
C21 H27 N6 O15 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@H](C(O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
665.418 |
44 |
-3.0654 |
17 |
8 |
11 |
5 |
245.408554686 |
312.47 |
KD |
1400 |
70 |
Spectrophotometry |
NR |
7.2 |
1330 |
20 |
None
|
1XQD
|
NA |
Not in interface |
P23295
|
FUSARIUM OXYSPORUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.20600000000000002 |
0.243 |
MONOMERIC (AUTHOR) |
15313618
|
Cytochrome P450 55A1 |
S73G/S75G |
YES |
A |
3.26713 |
No reference PDB |
No reference PDB |
No reference PDB |
DND " |
PAAD |
C21 H27 N6 O15 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@H](C(O2)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
665.418 |
44 |
-3.0654 |
17 |
8 |
11 |
5 |
245.408554686 |
312.47 |
KD |
4000 |
70 |
Spectrophotometry |
NR |
7.2 |
3930 |
57.1429 |
None
|
1XQD
|
NA |
Not in interface |
P23295
|
FUSARIUM OXYSPORUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.20600000000000002 |
0.243 |
MONOMERIC (AUTHOR) |
15313618
|
nNOS (Nitric-oxide synthase, brain) |
D597N |
YES |
A |
4.63553 |
2.2% |
alpha helix |
unsaturated |
DP1 " |
L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE |
C10 H22 N8 O4 |
C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] |
Bound ligand |
NON-POLYMER |
318.333 |
22 |
-3.42253 |
7 |
7 |
13 |
0 |
126.324495641 |
215.28 |
Ki |
300 |
67000 |
Kinectics |
NR |
NR |
-66700 |
-223.3333 |
1P6H
|
None
|
-0.54 |
Not in interface |
P29476
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.98 |
0.231 |
0.273 |
DIMERIC (AUTHOR) |
16285725
|
nNOS (Nitric-oxide synthase, brain) |
D597N/M336V |
YES |
A |
4.63553 |
nan |
nan |
nan |
DP1 " |
L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE |
C10 H22 N8 O4 |
C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] |
Bound ligand |
NON-POLYMER |
318.333 |
22 |
-3.42253 |
7 |
7 |
13 |
0 |
126.324495641 |
215.28 |
Ki |
300 |
63300 |
Kinectics |
NR |
NR |
-63000 |
-211 |
1P6H
|
1ZZU
|
NA |
Not in interface |
P29476
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.98 |
0.231 |
0.273 |
DIMERIC (AUTHOR) |
16285725
|
eNOS (Nitric-oxide synthase, endothelial) |
N368D |
YES |
A |
4.7155 |
3.5% |
alpha helix |
no hbonds |
DP1 " |
L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE |
C10 H22 N8 O4 |
C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] |
Bound ligand |
NON-POLYMER |
318.333 |
22 |
-3.42253 |
7 |
7 |
13 |
0 |
126.324495641 |
215.28 |
Ki |
107000 |
9500 |
Kinectics |
NR |
NR |
97500 |
11.2632 |
1P6L
|
None
|
-1.989 |
Not in interface |
P29473
|
BOS TAURUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.35 |
0.214 |
0.272 |
DIMERIC (AUTHOR) |
16285725
|
eNOS (Nitric-oxide synthase, endothelial) |
N368D/V106M |
YES |
A |
4.247240000000001 |
nan |
nan |
nan |
DP1 " |
L-N(OMEGA)-NITROARGININE-2,4-L-DIAMINOBUTYRIC AMIDE |
C10 H22 N8 O4 |
C(C[C@@H](C(=O)N[C@@H](CCN)C(=O)N)N)CNC(=N)N[N+](=O)[O-] |
Bound ligand |
NON-POLYMER |
318.333 |
22 |
-3.42253 |
7 |
7 |
13 |
0 |
126.324495641 |
215.28 |
Ki |
107000 |
1700 |
Kinectics |
NR |
NR |
105300 |
62.9412 |
1P6L
|
None
|
NA |
Not in interface |
P29473
|
BOS TAURUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.35 |
0.214 |
0.272 |
DIMERIC (AUTHOR) |
16285725
|
nNOS (Nitric-oxide synthase, brain) |
D597N |
YES |
A |
4.486280000000001 |
1.4% |
alpha helix |
unsaturated |
DP9 " |
L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE |
C11 H22 N8 O4 |
C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N |
Bound ligand |
NON-POLYMER |
330.344 |
23 |
-3.40943 |
7 |
7 |
11 |
1 |
131.893578089 |
201.29 |
Ki |
100 |
20000 |
Kinectics |
NR |
NR |
-19900 |
-200 |
1P6J
|
1ZZQ
|
-0.624 |
Not in interface |
P29476
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.225 |
0.259 |
DIMERIC (AUTHOR) |
16285725
|
nNOS (Nitric-oxide synthase, brain) |
D597N/M336V |
YES |
A |
4.486280000000001 |
nan |
nan |
nan |
DP9 " |
L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE |
C11 H22 N8 O4 |
C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N |
Bound ligand |
NON-POLYMER |
330.344 |
23 |
-3.40943 |
7 |
7 |
11 |
1 |
131.893578089 |
201.29 |
Ki |
100 |
42000 |
Kinectics |
NR |
NR |
-41900 |
-420 |
1P6J
|
1ZZR
|
NA |
Not in interface |
P29476
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.225 |
0.259 |
DIMERIC (AUTHOR) |
16285725
|
eNOS (Nitric-oxide synthase, endothelial) |
N368D |
YES |
A |
4.19536 |
1.7% |
h-bonded turn |
no hbonds |
DP9 " |
L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE |
C11 H22 N8 O4 |
C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N |
Bound ligand |
NON-POLYMER |
330.344 |
23 |
-3.40943 |
7 |
7 |
11 |
1 |
131.893578089 |
201.29 |
Ki |
110000 |
5100 |
Kinectics |
NR |
NR |
104900 |
21.5686 |
1P6N
|
1ZZS
|
-1.748 |
Not in interface |
P29473
|
BOS TAURUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.5 |
0.218 |
0.278 |
DIMERIC (AUTHOR) |
16285725
|
eNOS (Nitric-oxide synthase, endothelial) |
N368D/V106M |
YES |
A |
3.68505 |
nan |
nan |
nan |
DP9 " |
L-N(OMEGA)-NITROARGININE-(4R)-AMINO-L-PROLINE AMIDE |
C11 H22 N8 O4 |
C1[C@H](CN[C@@H]1C(=O)N)NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])N |
Bound ligand |
NON-POLYMER |
330.344 |
23 |
-3.40943 |
7 |
7 |
11 |
1 |
131.893578089 |
201.29 |
Ki |
110000 |
1100 |
Kinectics |
NR |
NR |
108900 |
100 |
1P6N
|
1ZZT
|
NA |
Not in interface |
P29473
|
BOS TAURUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.5 |
0.218 |
0.278 |
DIMERIC (AUTHOR) |
16285725
|
HIV-1 Subtype B Protease |
D30N |
YES |
A |
4.06033 |
38.3% |
bend |
saturated |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.20 |
Kinetic |
37 |
4.7 |
-0.130 |
-2.8571 |
2AQU
|
None
|
-0.372 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/L90M |
YES |
A |
4.06033 |
nan |
nan |
nan |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.280 |
Kinetic |
37 |
4.7 |
-0.210 |
-4 |
2AQU
|
None
|
NA |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/N88D |
YES |
A |
4.06033 |
nan |
nan |
nan |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.090 |
Kinetic |
37 |
4.7 |
-0.020 |
-1.2857 |
2AQU
|
None
|
NA |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/N88D/L90M |
YES |
A |
4.06033 |
nan |
nan |
nan |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.370 |
Kinetic |
37 |
4.7 |
-0.30 |
-5.2857 |
2AQU
|
None
|
NA |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
L90M |
NO |
A |
9.20285 |
4.8% |
alpha helix |
no hbonds |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.170 |
Kinetic |
37 |
4.7 |
-0.10 |
-2.4286 |
2AQU
|
None
|
-1.597 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
N88D |
NO |
A |
8.14971 |
41.8% |
alpha helix |
no hbonds |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.210 |
Kinetic |
37 |
4.7 |
-0.140 |
-3 |
2AQU
|
None
|
-1.982 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
N88D/L90M |
NO |
A |
8.14971 |
nan |
nan |
nan |
DR7 " |
Atazanavir |
C38 H52 N6 O7 |
CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC |
Bound ligand |
NON-POLYMER |
704.855 |
51 |
4.0597 |
9 |
5 |
22 |
3 |
300.025854951 |
171.22 |
Ki |
0.070 |
0.350 |
Kinetic |
37 |
4.7 |
-0.280 |
-5 |
2AQU
|
None
|
NA |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.22699999999999998 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
Streptavidin |
S52G |
YES |
A |
3.7259 |
No reference PDB |
No reference PDB |
No reference PDB |
DTB " |
Desthiobiotin |
C10 H18 N2 O3 |
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
214.262 |
15 |
1.0914 |
2 |
3 |
6 |
1 |
89.2349012234 |
78.43 |
KD |
1.810 |
0.560 |
ITC |
25 |
NR |
1.250 |
3.2321 |
None
|
3RDQ
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.161 |
0.19 |
MONOMERIC (AUTHOR) |
21520321
|
Streptavidin |
T90S/W108V/L110T/F29L/S52G/R53S |
YES |
A |
3.7259 |
No reference PDB |
No reference PDB |
No reference PDB |
DTB " |
Desthiobiotin |
C10 H18 N2 O3 |
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
214.262 |
15 |
1.0914 |
2 |
3 |
6 |
1 |
89.2349012234 |
78.43 |
KD |
0.660 |
0.490 |
Fluorescence Quenching |
25 |
NR |
0.170 |
1.3469 |
None
|
3RDQ
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.161 |
0.19 |
MONOMERIC (AUTHOR) |
21520321
|
Streptavidin |
T90S/W108V/L110T/F29L/S52G/R53S |
YES |
A |
3.7259 |
No reference PDB |
No reference PDB |
No reference PDB |
DTB " |
Desthiobiotin |
C10 H18 N2 O3 |
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
214.262 |
15 |
1.0914 |
2 |
3 |
6 |
1 |
89.2349012234 |
78.43 |
KD |
0.930 |
0.560 |
ITC |
25 |
NR |
0.370 |
1.6607 |
None
|
3RDQ
|
NA |
Not in interface |
P22629
|
STREPTOMYCES AVIDINII |
LIGAND-BINDING PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.161 |
0.19 |
MONOMERIC (AUTHOR) |
21520321
|
STEROID DELTA-ISOMERASE |
L125A/V127A |
NO |
A |
6.750560000000001 |
nan |
nan |
nan |
EQU " |
D-EQUILENIN |
C18 H18 O2 |
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O |
Bound ligand |
NON-POLYMER |
266.334 |
20 |
3.9444 |
2 |
1 |
0 |
4 |
117.976698112 |
37.3 |
KD |
2000 |
10800 |
Fluorescence Quenching |
25 |
7 |
-8800 |
-5.40 |
1OH0
|
1W6Y
|
NA |
Not in interface |
P07445
|
PSEUDOMONAS PUTIDA |
ISOMERASE |
X-RAY DIFFRACTION |
1.1 |
0.21600000000000003 |
0.22 |
DIMERIC (AUTHOR) |
15819891
|
STEROID DELTA-ISOMERASE |
L125F/V127F |
NO |
A |
6.750560000000001 |
nan |
nan |
nan |
EQU " |
D-EQUILENIN |
C18 H18 O2 |
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O |
Bound ligand |
NON-POLYMER |
266.334 |
20 |
3.9444 |
2 |
1 |
0 |
4 |
117.976698112 |
37.3 |
KD |
2000 |
2800 |
Fluorescence Quenching |
25 |
7 |
-800 |
-1.40 |
1OH0
|
1W6Y
|
NA |
Not in interface |
P07445
|
PSEUDOMONAS PUTIDA |
ISOMERASE |
X-RAY DIFFRACTION |
1.1 |
0.21600000000000003 |
0.22 |
DIMERIC (AUTHOR) |
15819891
|
STEROID DELTA-ISOMERASE |
W92A |
NO |
A |
7.270060000000001 |
66.7% |
loop or irregular |
saturated |
EQU " |
D-EQUILENIN |
C18 H18 O2 |
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O |
Bound ligand |
NON-POLYMER |
266.334 |
20 |
3.9444 |
2 |
1 |
0 |
4 |
117.976698112 |
37.3 |
KD |
2000 |
4400 |
Fluorescence Quenching |
25 |
7 |
-2400 |
-2.20 |
1OH0
|
1W6Y
|
-1.072 |
Not in interface |
P07445
|
PSEUDOMONAS PUTIDA |
ISOMERASE |
X-RAY DIFFRACTION |
1.1 |
0.21600000000000003 |
0.22 |
DIMERIC (AUTHOR) |
15819891
|
STEROID DELTA-ISOMERASE |
W92A/L125A/V127A |
NO |
A |
6.750560000000001 |
nan |
nan |
nan |
EQU " |
D-EQUILENIN |
C18 H18 O2 |
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O |
Bound ligand |
NON-POLYMER |
266.334 |
20 |
3.9444 |
2 |
1 |
0 |
4 |
117.976698112 |
37.3 |
KD |
2000 |
5900 |
Fluorescence Quenching |
25 |
7 |
-3900 |
-2.950 |
1OH0
|
1W6Y
|
NA |
Not in interface |
P07445
|
PSEUDOMONAS PUTIDA |
ISOMERASE |
X-RAY DIFFRACTION |
1.1 |
0.21600000000000003 |
0.22 |
DIMERIC (AUTHOR) |
15819891
|
STEROID DELTA-ISOMERASE |
A39G |
NO |
A |
7.1137 |
44.6% |
loop or irregular |
no hbonds |
EQU " |
EQUILENIN |
C18 H18 O2 |
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O |
Bound ligand |
NON-POLYMER |
266.334 |
20 |
3.9444 |
2 |
1 |
0 |
4 |
117.976698112 |
37.3 |
KD |
1400 |
1100 |
Fluorescence Quenching |
25 |
7 |
300 |
1.2727 |
1OGZ
|
None
|
-1.093 |
Not in interface |
P00947
|
COMAMONAS TESTOSTERONI |
ISOMERASE |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.309 |
DIMERIC (AUTHOR) |
12852789
|
STEROID DELTA-ISOMERASE |
P39A |
NO |
A |
7.1137 |
No reference PDB |
No reference PDB |
No reference PDB |
EQU " |
EQUILENIN |
C18 H18 O2 |
C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O |
Bound ligand |
NON-POLYMER |
266.334 |
20 |
3.9444 |
2 |
1 |
0 |
4 |
117.976698112 |
37.3 |
KD |
2600 |
1400 |
Fluorescence Quenching |
25 |
7 |
1200 |
1.8571 |
None
|
1OGZ
|
NA |
Not in interface |
P00947
|
COMAMONAS TESTOSTERONI |
ISOMERASE |
X-RAY DIFFRACTION |
2.3 |
0.235 |
0.309 |
DIMERIC (AUTHOR) |
12852789
|
Estradiol receptor |
C381S/C417S/C530S |
NO |
A |
10.037 |
nan |
nan |
nan |
EST " |
Estradiol |
C18 H24 O2 |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O |
Bound ligand |
NON-POLYMER |
272.382 |
20 |
3.6092 |
2 |
2 |
0 |
4 |
120.381682536 |
40.46 |
KD |
0.260 |
0.920 |
Ligand binding |
4 |
8 |
-0.660 |
-3.5385 |
1QKU
|
1QKT
|
NA |
Not in interface |
P03372
|
HOMO SAPIENS |
NUCLEAR RECEPTOR |
X-RAY DIFFRACTION |
3.2 |
0.21600000000000003 |
0.275 |
TETRAMERIC (SOFTWARE) |
11278577
|
Estradiol receptor |
E339A/E419A/K531A |
NO |
A |
7.5244100000000005 |
nan |
nan |
nan |
EST " |
Estradiol |
C18 H24 O2 |
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O |
Bound ligand |
NON-POLYMER |
272.382 |
20 |
3.6092 |
2 |
2 |
0 |
4 |
120.381682536 |
40.46 |
KD |
0.260 |
1.390 |
Ligand binding |
4 |
8 |
-1.130 |
-5.3462 |
1QKU
|
None
|
NA |
Not in interface |
P03372
|
HOMO SAPIENS |
NUCLEAR RECEPTOR |
X-RAY DIFFRACTION |
3.2 |
0.21600000000000003 |
0.275 |
TETRAMERIC (SOFTWARE) |
11278577
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
3.64128 |
0.1% |
alpha helix |
no hbonds |
F21 " |
(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4- YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE |
C14 H19 F N2 O2 S2 |
c1cc2c(cc1S(=O)(=O)N3CCSCC3)CN[C@H](C2)CF |
Bound ligand |
NON-POLYMER |
330.441 |
21 |
2.3368 |
4 |
1 |
3 |
3 |
128.698394902 |
49.41 |
Ki |
315 |
1.80 |
Kinetic |
30 |
8 |
313.20 |
175 |
2G72
|
None
|
-1.147 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.226 |
0.262 |
MONOMERIC (AUTHOR) |
17845018
|
Fructose-1,6-bisphosphatase |
A54L |
NO |
A |
21.5935 |
42% |
h-bonded turn |
no hbonds |
F6P " |
FRUCTOSE-6-PHOSPHATE |
C6 H13 O9 P |
C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O |
Saccharide |
SACCHARIDE |
260.136 |
16 |
-3.1028 |
7 |
6 |
4 |
1 |
90.1002340929 |
156.91 |
Ki |
1200 |
940 |
Kinetic |
22 |
7.5 |
260 |
1.2766 |
1CNQ
|
1YXI
|
-0.203 |
Not in interface |
P00636
|
SUS SCROFA |
HYDROLASE |
X-RAY DIFFRACTION |
2.27 |
0.168 |
0.22699999999999998 |
TETRAMERIC (AUTHOR) |
15767255
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
4.10382 |
No reference PDB |
No reference PDB |
No reference PDB |
F83 " |
(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)- 1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE |
C16 H17 Cl N2 O3 S |
c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CN[C@H](C3)CO)Cl |
Bound ligand |
NON-POLYMER |
352.836 |
23 |
3.0763 |
4 |
3 |
4 |
3 |
139.900434868 |
78.43 |
Ki |
39 |
1.40 |
Kinetic |
30 |
8 |
37.60 |
27.8571 |
None
|
2OBF
|
NA |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.217 |
0.267 |
MONOMERIC (AUTHOR) |
17845018
|
L-ARABINOSE-BINDING PROTEIN |
M108L |
YES |
A |
3.68751 |
No reference PDB |
No reference PDB |
No reference PDB |
FCA / FCB " |
D-FUCOSE |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
3800 |
350 |
Spectral Disociation |
20 |
7.4 |
3450 |
10.8571 |
None
|
7ABP
|
NA |
Not in interface |
P02924
|
ESCHERICHIA COLI |
BINDING PROTEIN |
X-RAY DIFFRACTION |
1.67 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
2069949
|
Aldose reductase |
C303D |
NO |
A |
7.8458 |
1.3% |
310 helix |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
34.920 |
ITC |
24.85 |
8 |
-28.80 |
-5.7059 |
1PWM
|
2PDW
|
-1.201 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
F121P |
NO |
A |
6.32172 |
25.2% |
bend |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
9.950 |
ITC |
24.85 |
8 |
-3.830 |
-1.6258 |
1PWM
|
None
|
-1.661 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300A |
YES |
A |
2.9498900000000003 |
0.3% |
loop or irregular |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
13.210 |
ITC |
24.85 |
8 |
-7.090 |
-2.1585 |
1PWM
|
None
|
-2.308 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300P |
YES |
A |
2.9498900000000003 |
0.3% |
loop or irregular |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
144 |
ITC |
24.85 |
8 |
-137.880 |
-23.5294 |
1PWM
|
None
|
-1.841 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L301M |
YES |
A |
4.66095 |
82.3% |
310 helix |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
19.810 |
ITC |
24.85 |
8 |
-13.690 |
-3.2369 |
1PWM
|
None
|
-0.309 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R/C303D |
NO |
A |
6.1462699999999995 |
nan |
nan |
nan |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
150 |
ITC |
24.85 |
8 |
-143.880 |
-24.5098 |
1PWM
|
2PDY
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
T113Y |
NO |
A |
8.390189999999999 |
0% |
loop or irregular |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
199 |
ITC |
24.85 |
8 |
-192.880 |
-32.5163 |
1PWM
|
None
|
-0.751 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
V47I |
YES |
A |
3.2124 |
1.4% |
310 helix |
no hbonds |
FID " |
Fidarestat |
C12 H10 F N3 O4 |
c1cc2c(cc1F)[C@@]3(C[C@H](O2)C(=O)N)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
279.224 |
20 |
-0.6116 |
4 |
3 |
1 |
3 |
111.812655496 |
110.52 |
KD |
6.120 |
7.80 |
ITC |
24.85 |
8 |
-1.680 |
-1.2745 |
1PWM
|
2PD9
|
-0.608 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.92 |
0.10400000000000001 |
0.129 |
MONOMERIC (AUTHOR) |
18495158
|
Cholesterol 24-hydroxylase |
T306A |
YES |
A |
2.8375 |
0% |
alpha helix |
no hbonds |
FJZ " |
Thioperamide |
C15 H24 N4 S |
c1c([nH]cn1)C2CCN(CC2)C(=S)NC3CCCCC3 |
Bound ligand |
NON-POLYMER |
292.443 |
20 |
2.3144 |
2 |
2 |
4 |
3 |
125.896330688 |
43.95 |
KD |
60 |
10 |
Spectral Binding |
NR |
7.2 |
50 |
6 |
3MDM
|
None
|
-0.406 |
Not in interface |
Q9Y6A2
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.6 |
0.182 |
0.226 |
MONOMERIC (AUTHOR) |
20667828
|
FMN-binding protein |
E13Q |
NO |
A |
8.00641 |
56.6% |
loop or irregular |
saturated |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.4650 |
0.90 |
Fluorescence Quenching |
25 |
7 |
-0.4350 |
-1.9355 |
1FLM
|
3A6R
|
-0.791 |
Not in interface |
Q46604
|
DESULFOVIBRIO VULGARIS STR. MIYAZAKI |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.3 |
0.15 |
0.182 |
DIMERIC (AUTHOR) |
20397678
|
FMN-binding protein |
E13T |
NO |
A |
8.00641 |
56.6% |
loop or irregular |
saturated |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.4650 |
1.390 |
Fluorescence Quenching |
25 |
7 |
-0.9250 |
-2.9892 |
1FLM
|
3A6Q
|
-0.977 |
Not in interface |
Q46604
|
DESULFOVIBRIO VULGARIS STR. MIYAZAKI |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.3 |
0.15 |
0.182 |
DIMERIC (AUTHOR) |
20397678
|
FLAVODOXIN |
E16K/E57W |
YES |
A |
4.007569999999999 |
nan |
nan |
nan |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
4.80 |
1.10 |
Fluorescence Quenching |
25 |
8 |
3.70 |
4.3636 |
2V5V
|
None
|
NA |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
FLAVODOXIN |
E57K |
YES |
A |
4.007569999999999 |
21.2% |
extended strand |
saturated |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
4.80 |
10.10 |
Fluorescence Quenching |
25 |
8 |
-5.30 |
-2.1042 |
2V5V
|
None
|
0.207 |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
FLAVODOXIN |
E57R |
YES |
A |
4.007569999999999 |
21.2% |
extended strand |
saturated |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
4.80 |
9.50 |
Fluorescence Quenching |
25 |
8 |
-4.70 |
-1.9792 |
2V5V
|
None
|
0.165 |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
FLAVODOXIN |
G61A |
YES |
A |
2.96572 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.240 |
0.820 |
Fluorescence titration |
25 |
7 |
-0.580 |
-3.4167 |
None
|
1AKR
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.58 |
0.184 |
0.0 |
MONOMERIC (AUTHOR) |
9622492
|
FLAVODOXIN |
G61L |
YES |
A |
3.1179200000000002 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.240 |
2.60 |
Fluorescence titration |
25 |
7 |
-2.360 |
-10.8333 |
None
|
1AKW
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.75 |
0.179 |
0.19399999999999998 |
MONOMERIC (AUTHOR) |
9622492
|
FLAVODOXIN |
G61N |
YES |
A |
3.07871 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.240 |
3.20 |
Fluorescence titration |
25 |
7 |
-2.960 |
-13.3333 |
None
|
1AKT
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.8 |
0.183 |
0.0 |
MONOMERIC (AUTHOR) |
9622492
|
FLAVODOXIN |
G61V |
YES |
A |
3.0390900000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.240 |
2.40 |
Fluorescence titration |
25 |
7 |
-2.160 |
-10 |
None
|
1AZL
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.8 |
0.175 |
0.0 |
MONOMERIC (AUTHOR) |
9622492
|
FLAVODOXIN |
I59A/I92A/E57W |
YES |
A |
3.23267 |
nan |
nan |
nan |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
4.80 |
3.50 |
Fluorescence Quenching |
25 |
8 |
1.30 |
1.3714 |
2V5V
|
None
|
NA |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
FLAVODOXIN |
I59E/I92E/E57W |
YES |
A |
3.23267 |
nan |
nan |
nan |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
4.80 |
3.80 |
Fluorescence Quenching |
25 |
8 |
1 |
1.2632 |
2V5V
|
None
|
NA |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
FMN-binding protein |
L122E |
YES |
A |
3.71434 |
76.5% |
loop or irregular |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.4650 |
8.150 |
Fluorescence Quenching |
25 |
7 |
-7.6850 |
-17.5269 |
1FLM
|
1WLK
|
-0.07 |
Not in interface |
Q46604
|
DESULFOVIBRIO VULGARIS STR. MIYAZAKI |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.3 |
0.15 |
0.182 |
DIMERIC (AUTHOR) |
17261542
|
FMN-binding protein |
L122K |
YES |
A |
3.71434 |
76.5% |
loop or irregular |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.4650 |
1.120 |
Fluorescence Quenching |
25 |
7 |
-0.6550 |
-2.4086 |
1FLM
|
3A20
|
0.091 |
Not in interface |
Q46604
|
DESULFOVIBRIO VULGARIS STR. MIYAZAKI |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.3 |
0.15 |
0.182 |
DIMERIC (AUTHOR) |
17261542
|
FMN-binding protein |
L122Y |
YES |
A |
3.71434 |
76.5% |
loop or irregular |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.4650 |
0.1530 |
Fluorescence Quenching |
25 |
7 |
0.3120 |
3.0392 |
1FLM
|
1WLI
|
-0.644 |
Not in interface |
Q46604
|
DESULFOVIBRIO VULGARIS STR. MIYAZAKI |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.3 |
0.15 |
0.182 |
DIMERIC (AUTHOR) |
17261542
|
Pyridoxine-5'-phosphate oxidase |
R229W |
YES |
A |
3.59162 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
13.80 |
672 |
fluorescence quenching |
25 |
7.2 |
-658.20 |
-48.6957 |
None
|
3HY8
|
NA |
Not in interface |
Q9NVS9
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.5 |
0.226 |
0.287 |
DIMERIC (AUTHOR) |
19759001
|
FLAVODOXIN |
T12K/E57W |
YES |
A |
2.58298 |
nan |
nan |
nan |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
4.80 |
9 |
Fluorescence Quenching |
25 |
8 |
-4.20 |
-1.8750 |
2V5V
|
None
|
NA |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
Pyridoxine-5'-phosphate oxidase |
W229Q |
YES |
A |
3.59162 |
22.7% |
extended strand |
saturated |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
672 |
36.60 |
fluorescence quenching |
25 |
7.2 |
635.40 |
18.3607 |
3HY8
|
None
|
-2.613 |
Not in interface |
Q9NVS9
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.5 |
0.226 |
0.287 |
DIMERIC (AUTHOR) |
19759001
|
FLAVODOXIN |
W57A |
YES |
A |
3.04033 |
15.8% |
extended strand |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
11.40 |
Kinetics |
25 |
7 |
-11.140 |
-43.8462 |
1FLV
|
None
|
-2.05 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
W57E |
YES |
A |
4.007569999999999 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
1.20 |
4.80 |
Fluorescence Quenching |
25 |
8 |
-3.60 |
-4 |
None
|
2V5V
|
NA |
Not in interface |
P0A3E0
|
ANABAENA SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.88 |
0.18100000000000002 |
0.22399999999999998 |
MONOMERIC (AUTHOR) |
17904516
|
FLAVODOXIN |
W57F |
YES |
A |
3.04033 |
15.8% |
extended strand |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
8.330 |
Kinetics |
25 |
7 |
-8.070 |
-32.0385 |
1FLV
|
None
|
-1.411 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
W57L |
YES |
A |
3.04033 |
15.8% |
extended strand |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
6.720 |
Kinetics |
25 |
7 |
-6.460 |
-25.8462 |
1FLV
|
1OBO
|
-1.464 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
W57Y |
YES |
A |
3.04033 |
15.8% |
extended strand |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
3.360 |
Kinetics |
25 |
7 |
-3.10 |
-12.9231 |
1FLV
|
None
|
-1.509 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
Y94A |
YES |
A |
3.35454 |
28.1% |
h-bonded turn |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
209 |
Kinetics |
25 |
7 |
-208.740 |
-803.8462 |
1FLV
|
None
|
-1.687 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
Y94F |
YES |
A |
3.35454 |
28.1% |
h-bonded turn |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
1.040 |
Kinetics |
25 |
7 |
-0.780 |
-4 |
1FLV
|
1OBV
|
-0.784 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
Y94W |
YES |
A |
3.35454 |
28.1% |
h-bonded turn |
no hbonds |
FMN " |
FLAVIN MONONUCLEOTIDE |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.260 |
3.350 |
Kinetics |
25 |
7 |
-3.090 |
-12.8846 |
1FLV
|
None
|
-0.748 |
Not in interface |
P0A3E0
|
NOSTOC SP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.185 |
0.0 |
MONOMERIC (AUTHOR) |
12682068
|
FLAVODOXIN |
A95N |
YES |
A |
2.86327 |
26.4% |
loop or irregular |
no hbonds |
FMN " |
HYDROQUINONE FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
746 |
150 |
Fluorescence Quenching |
25 |
7 |
596 |
4.9733 |
1AKU
|
None
|
-0.208 |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.9 |
0.212 |
0.27 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
D95A |
YES |
A |
2.86327 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
HYDROQUINONE FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
173 |
746 |
Fluorescence Quenching |
25 |
7 |
-573 |
-4.3121 |
None
|
1AKU
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.9 |
0.212 |
0.27 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
D95E |
YES |
A |
3.01867 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
HYDROQUINONE FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
173 |
505 |
Fluorescence Quenching |
25 |
7 |
-332 |
-2.9191 |
None
|
1C7E
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.25 |
0.22699999999999998 |
0.297 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
A95N |
YES |
A |
3.02945 |
31.6% |
loop or irregular |
no hbonds |
FMN " |
OXIDIZED FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.790 |
1.10 |
Fluorescence Quenching |
25 |
7 |
-0.310 |
-1.3924 |
1AKQ
|
None
|
-0.156 |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.9 |
0.19 |
0.24 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
D95A |
YES |
A |
3.02945 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
OXIDIZED FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.240 |
0.790 |
Fluorescence Quenching |
25 |
7 |
-0.550 |
-3.2917 |
None
|
1AKQ
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
1.9 |
0.19 |
0.24 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
D95E |
YES |
A |
2.98184 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
OXIDIZED FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.240 |
0.30 |
Fluorescence Quenching |
25 |
7 |
-0.060 |
-1.250 |
None
|
1C7F
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.183 |
0.24 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
A95E |
YES |
A |
2.70483 |
29% |
loop or irregular |
no hbonds |
FMN " |
SEMIQUINONE FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.0026 |
0.0007 |
Fluorescence Quenching |
25 |
7 |
0.0019 |
3.9394 |
1AKV
|
None
|
0.068 |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.21 |
0.25 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
A95N |
YES |
A |
2.70483 |
29% |
loop or irregular |
no hbonds |
FMN " |
SEMIQUINONE FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.0026 |
0.0016 |
Fluorescence Quenching |
25 |
7 |
0.0010 |
1.6250 |
1AKV
|
None
|
-0.177 |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.21 |
0.25 |
MONOMERIC (AUTHOR) |
12206666
|
FLAVODOXIN |
D95A |
YES |
A |
2.70483 |
No reference PDB |
No reference PDB |
No reference PDB |
FMN " |
SEMIQUINONE FLAVODOXIN |
C17 H21 N4 O9 P |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O |
Bound ligand |
NON-POLYMER |
456.344 |
31 |
-2.08846 |
10 |
6 |
7 |
3 |
173.749713814 |
208.09 |
KD |
0.0003 |
0.0026 |
Fluorescence Quenching |
25 |
7 |
-0.0023 |
-8.6667 |
None
|
1AKV
|
NA |
Not in interface |
P00323
|
DESULFOVIBRIO VULGARIS SUBSP. |
ELECTRON TRANSPORT |
X-RAY DIFFRACTION |
2.0 |
0.21 |
0.25 |
MONOMERIC (AUTHOR) |
12206666
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
2.7804 |
0.1% |
alpha helix |
unsaturated |
FTS " |
(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)- 1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE |
C13 H16 F4 N2 O2 S |
c1cc2c(cc1S(=O)(=O)NCCC(F)(F)F)CN[C@H](C2)CF |
Bound ligand |
NON-POLYMER |
340.337 |
22 |
2.83 |
3 |
2 |
6 |
2 |
125.502808638 |
58.2 |
Ki |
35 |
17 |
Kinetic |
30 |
8 |
18 |
2.0588 |
2G71
|
None
|
-1.211 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.213 |
0.251 |
MONOMERIC (AUTHOR) |
17845018
|
Neuraminidase |
H274Y |
NO |
A |
5.12186 |
No reference PDB |
No reference PDB |
No reference PDB |
G39 " |
Oseltamivir |
C14 H24 N2 O4 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
Bound ligand |
NON-POLYMER |
284.351 |
20 |
0.8069 |
4 |
3 |
7 |
1 |
118.908640392 |
101.65 |
Ki |
0.320 |
84.80 |
Kinetic |
NR |
NR |
-84.480 |
-265 |
None
|
3CL0
|
NA |
Not in interface |
Q6DPL2
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.2 |
0.193 |
0.24 |
TETRAMERIC (AUTHOR) |
18480754
|
Neuraminidase |
H275Y |
NO |
A |
5.9976 |
0% |
loop or irregular |
no hbonds |
G39 " |
Oseltamivir |
C14 H24 N2 O4 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
Bound ligand |
NON-POLYMER |
284.351 |
20 |
0.8069 |
4 |
3 |
7 |
1 |
118.908640392 |
101.65 |
Ki |
11.10 |
1750 |
Kinetic |
37 |
6.4 |
-1738.90 |
-157.6577 |
4B7J
|
None
|
-0.447 |
Not in interface |
C7FH46
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.42 |
0.1892 |
0.2334 |
TETRAMERIC (SOFTWARE) |
23028314
|
Neuraminidase |
H275Y/R223I |
YES |
A |
3.4656 |
nan |
nan |
nan |
G39 " |
Oseltamivir |
C14 H24 N2 O4 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
Bound ligand |
NON-POLYMER |
284.351 |
20 |
0.8069 |
4 |
3 |
7 |
1 |
118.908640392 |
101.65 |
Ki |
11.10 |
145 |
Kinetic |
37 |
6.4 |
-133.90 |
-13.0631 |
4B7J
|
None
|
NA |
Not in interface |
C7FH46
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.42 |
0.1892 |
0.2334 |
TETRAMERIC (SOFTWARE) |
23028314
|
Neuraminidase |
I223R |
YES |
A |
3.4656 |
No reference PDB |
No reference PDB |
No reference PDB |
G39 " |
Oseltamivir |
C14 H24 N2 O4 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
Bound ligand |
NON-POLYMER |
284.351 |
20 |
0.8069 |
4 |
3 |
7 |
1 |
118.908640392 |
101.65 |
Ki |
0.230 |
11.10 |
Kinetic |
37 |
6.4 |
-10.870 |
-48.2609 |
None
|
4B7J
|
NA |
Not in interface |
C7FH46
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.42 |
0.1892 |
0.2334 |
TETRAMERIC (SOFTWARE) |
23028314
|
Neuraminidase |
N294S |
YES |
A |
3.92299 |
No reference PDB |
No reference PDB |
No reference PDB |
G39 " |
Oseltamivir |
C14 H24 N2 O4 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
Bound ligand |
NON-POLYMER |
284.351 |
20 |
0.8069 |
4 |
3 |
7 |
1 |
118.908640392 |
101.65 |
Ki |
0.320 |
25.920 |
Kinetic |
NR |
NR |
-25.60 |
-81 |
None
|
3CL2
|
NA |
Not in interface |
Q6DPL2
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.54 |
0.239 |
0.263 |
TETRAMERIC (AUTHOR) |
18,480,754
|
Neuraminidase |
S294N/Y252H |
YES |
A |
3.92299 |
nan |
nan |
nan |
G39 " |
Oseltamivir |
C14 H24 N2 O4 |
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O |
Bound ligand |
NON-POLYMER |
284.351 |
20 |
0.8069 |
4 |
3 |
7 |
1 |
118.908640392 |
101.65 |
Ki |
25.920 |
0.0320 |
Kinetic |
NR |
NR |
25.8880 |
810 |
3CL2
|
None
|
NA |
Not in interface |
Q6DPL2
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.54 |
0.239 |
0.263 |
TETRAMERIC (AUTHOR) |
18,480,754
|
Protease |
I50V |
YES |
A |
2.978 |
No reference PDB |
No reference PDB |
No reference PDB |
G3G " |
N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO- N-BENZYLBENZENESULFONAMIDE) |
C30 H33 N5 O4 S2 |
c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N |
Bound ligand |
NON-POLYMER |
591.744 |
41 |
5.1312 |
7 |
3 |
10 |
5 |
241.057369973 |
138.83 |
Ki |
270 |
1000 |
Kinetic |
NR |
5.5 |
-730 |
-3.7037 |
None
|
2R43
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.58 |
0.171 |
0.207 |
DIMERIC (AUTHOR) |
18692068
|
Protease |
I84V |
YES |
A |
3.8341 |
No reference PDB |
No reference PDB |
No reference PDB |
G3G " |
N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(4-AMINO- N-BENZYLBENZENESULFONAMIDE) |
C30 H33 N5 O4 S2 |
c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)N)S(=O)(=O)c5ccc(cc5)N |
Bound ligand |
NON-POLYMER |
591.744 |
41 |
5.1312 |
7 |
3 |
10 |
5 |
241.057369973 |
138.83 |
Ki |
270 |
128 |
Kinetic |
NR |
5.5 |
142 |
2.1094 |
None
|
2R3W
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.92 |
0.18 |
0.231 |
DIMERIC (AUTHOR) |
18692068
|
Protease |
I50V |
YES |
A |
3.00743 |
No reference PDB |
No reference PDB |
No reference PDB |
G4G " |
4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE |
C32 H33 N5 O6 S2 |
c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N |
Bound ligand |
NON-POLYMER |
647.764 |
45 |
4.1646 |
7 |
3 |
12 |
5 |
262.110298402 |
172.97 |
Ki |
260 |
1400 |
Kinetic |
NR |
5.5 |
-1140 |
-5.3846 |
None
|
2R3T
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.17800000000000002 |
0.233 |
DIMERIC (AUTHOR) |
18692068
|
Protease |
I84V |
YES |
A |
3.78881 |
No reference PDB |
No reference PDB |
No reference PDB |
G4G " |
4,4'-{(3S,4S)-PYRROLIDINE-3,4-DIYLBIS[(BENZYLIMINO)SULFONYL]}DIBENZAMIDE |
C32 H33 N5 O6 S2 |
c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccc(cc4)C(=O)N)S(=O)(=O)c5ccc(cc5)C(=O)N |
Bound ligand |
NON-POLYMER |
647.764 |
45 |
4.1646 |
7 |
3 |
12 |
5 |
262.110298402 |
172.97 |
Ki |
260 |
3.60 |
Kinetic |
NR |
5.5 |
256.40 |
72.2222 |
None
|
2R38
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.81 |
0.183 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18692068
|
Main hemagglutinin component |
F179I |
YES |
B |
3.8111 |
49.2% |
loop or irregular |
no hbonds |
GAL " |
BETA-D-GALACTOSE |
C6 H12 O6 |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O |
Saccharide |
D-SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
26200000 |
38000000 |
ITC |
30 |
7.4 |
-11800000 |
-1.4504 |
3AH4
|
None
|
-0.932 |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.78 |
0.16399999999999998 |
0.201 |
MONOMERIC (AUTHOR) |
21640703
|
Main hemagglutinin component |
N278A/Q279A |
YES |
B |
2.8831599999999997 |
nan |
nan |
nan |
GAL " |
BETA-D-GALACTOSE |
C6 H12 O6 |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O |
Saccharide |
D-SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
26200000 |
34100000 |
ITC |
30 |
7.4 |
-7900000 |
-1.3015 |
3AH4
|
None
|
NA |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.78 |
0.16399999999999998 |
0.201 |
MONOMERIC (AUTHOR) |
21640703
|
Main hemagglutinin component |
W176A |
YES |
B |
3.4475800000000003 |
25.5% |
extended strand |
no hbonds |
GAL " |
BETA-D-GALACTOSE |
C6 H12 O6 |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O |
Saccharide |
D-SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
26200000 |
31500000 |
ITC |
30 |
7.4 |
-5300000 |
-1.2023 |
3AH4
|
None
|
-2.667 |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.78 |
0.16399999999999998 |
0.201 |
MONOMERIC (AUTHOR) |
21640703
|
Main hemagglutinin component |
W176A/D271F |
YES |
B |
3.3410599999999997 |
nan |
nan |
nan |
GAL " |
BETA-D-GALACTOSE |
C6 H12 O6 |
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O |
Saccharide |
D-SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
26200000 |
2500000 |
ITC |
30 |
7.4 |
23700000 |
10.480 |
3AH4
|
None
|
NA |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.78 |
0.16399999999999998 |
0.201 |
MONOMERIC (AUTHOR) |
21640703
|
Anti-tumor lectin |
E66A |
YES |
A |
4.21354 |
49.8% |
h-bonded turn |
saturated |
GAL / A2G / THR " |
Thomsen-Friedenreich antigen |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
251890 |
89290 |
ITC |
25 |
NR |
162600 |
2.8210 |
3AFK
|
None
|
-0.571 |
Not in interface |
Q6WY08
|
AGROCYBE AEGERITA |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.18600000000000003 |
0.21899999999999997 |
DIMERIC (AUTHOR) |
20530247
|
Anti-tumor lectin |
R85A |
YES |
A |
3.57482 |
42% |
extended strand |
unsaturated |
GAL / A2G / THR " |
Thomsen-Friedenreich antigen |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
251890 |
1655630 |
ITC |
25 |
NR |
-1403740 |
-6.5728 |
3AFK
|
None
|
-0.919 |
Not in interface |
Q6WY08
|
AGROCYBE AEGERITA |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.18600000000000003 |
0.21899999999999997 |
DIMERIC (AUTHOR) |
20530247
|
L-ARABINOSE-BINDING PROTEIN |
M108L |
YES |
A |
3.5855300000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
GAL / GLA " |
D-GALACTOSE |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
230 |
10 |
Spectral Disociation |
20 |
7.4 |
220 |
23 |
None
|
8ABP
|
NA |
Not in interface |
P02924
|
ESCHERICHIA COLI |
BINDING PROTEIN |
X-RAY DIFFRACTION |
1.49 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
2069949
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
D13A |
NO |
A |
13.9336 |
24% |
loop or irregular |
saturated |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
42800 |
Tryptophan fluorescence |
NR |
NR |
-23800 |
-2.2526 |
3OKP
|
None
|
-0.465 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
D13N |
NO |
A |
13.9336 |
24% |
loop or irregular |
saturated |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
30100 |
Tryptophan fluorescence |
NR |
NR |
-11100 |
-1.5842 |
3OKP
|
None
|
-0.702 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
E290D |
YES |
A |
3.6383900000000002 |
1.4% |
loop or irregular |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
55000 |
Tryptophan fluorescence |
NR |
NR |
-36000 |
-2.8947 |
3OKP
|
None
|
-1.16 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
E290Q |
YES |
A |
3.6383900000000002 |
1.4% |
loop or irregular |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
35700 |
Tryptophan fluorescence |
NR |
NR |
-16700 |
-1.8789 |
3OKP
|
None
|
-0.45 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
G123P |
NO |
A |
14.5496 |
50.1% |
alpha helix |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
29300 |
Tryptophan fluorescence |
NR |
NR |
-10300 |
-1.5421 |
3OKP
|
None
|
0.171 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
G20W |
NO |
A |
6.858739999999999 |
121.3% |
alpha helix |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
21900 |
Tryptophan fluorescence |
NR |
NR |
-2900 |
-1.1526 |
3OKP
|
None
|
-0.668 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
G291S |
NO |
A |
6.527019999999999 |
25.2% |
bend |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
68700 |
Tryptophan fluorescence |
NR |
NR |
-49700 |
-3.6158 |
3OKP
|
None
|
-0.711 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
H118S |
NO |
A |
9.46574 |
15.9% |
loop or irregular |
saturated |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
75400 |
Tryptophan fluorescence |
NR |
NR |
-56400 |
-3.9684 |
3OKP
|
None
|
-0.786 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
I21A |
NO |
A |
8.73057 |
32.7% |
alpha helix |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
56000 |
Tryptophan fluorescence |
NR |
NR |
-37000 |
-2.9474 |
3OKP
|
None
|
-1.821 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
I21S |
NO |
A |
8.73057 |
32.7% |
alpha helix |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
13400 |
Tryptophan fluorescence |
NR |
NR |
5600 |
1.4179 |
3OKP
|
None
|
-1.654 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
K211Q |
YES |
A |
2.7737 |
0.1% |
310 helix |
unsaturated |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
30500 |
Tryptophan fluorescence |
NR |
NR |
-11500 |
-1.6053 |
3OKP
|
None
|
-1.176 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
N12A |
NO |
A |
17.2618 |
38.1% |
bend |
saturated |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
20400 |
Tryptophan fluorescence |
NR |
NR |
-1400 |
-1.0737 |
3OKP
|
None
|
-0.632 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
Q22A |
NO |
A |
11.1755 |
9.4% |
alpha helix |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
60300 |
Tryptophan fluorescence |
NR |
NR |
-41300 |
-3.1737 |
3OKP
|
None
|
-0.957 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
R206S |
YES |
A |
3.24993 |
49.9% |
loop or irregular |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
42700 |
Tryptophan fluorescence |
NR |
NR |
-23700 |
-2.2474 |
3OKP
|
None
|
-0.823 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
R210S |
YES |
A |
3.33615 |
8.3% |
310 helix |
unsaturated |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
40200 |
Tryptophan fluorescence |
NR |
NR |
-21200 |
-2.1158 |
3OKP
|
None
|
-2.041 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
S205G |
YES |
A |
3.87475 |
1.2% |
loop or irregular |
no hbonds |
GDD " |
GUANOSINE-5'-DIPHOSPHATE-ALPHA-D-MANNOSE |
C16 H25 N5 O16 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N |
Bound ligand |
NON-POLYMER |
605.341 |
39 |
-5.4348 |
18 |
10 |
9 |
4 |
215.716074764 |
331.72 |
KD |
19000 |
18700 |
Tryptophan fluorescence |
NR |
NR |
300 |
1.0160 |
3OKP
|
None
|
-1.354 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.0 |
0.203 |
0.23199999999999998 |
MONOMERIC (AUTHOR) |
20843801
|
ATP-dependent molecular chaperone HSP82 |
E88G |
YES |
A |
3.9747 |
44.6% |
alpha helix |
saturated |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
2240 |
ITC |
NR |
NR |
470 |
1.2098 |
1A4H
|
None
|
-0.764 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
E88G/N92L |
YES |
A |
3.2385 |
nan |
nan |
nan |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
22800 |
ITC |
NR |
NR |
-20090 |
-8.4133 |
1A4H
|
2YGE
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
K44R |
YES |
A |
2.75359 |
40% |
alpha helix |
saturated |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
4095 |
ITC |
NR |
NR |
-1385 |
-1.5111 |
1A4H
|
None
|
-0.707 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
K44R/K98N |
YES |
A |
2.75359 |
nan |
nan |
nan |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
8245 |
ITC |
NR |
NR |
-5535 |
-3.0424 |
1A4H
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
K98N |
YES |
A |
3.04197 |
29.1% |
loop or irregular |
unsaturated |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
1470 |
ITC |
NR |
NR |
1240 |
1.8435 |
1A4H
|
None
|
0.116 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L89V |
NO |
A |
5.88401 |
0% |
alpha helix |
no hbonds |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
545 |
ITC |
NR |
NR |
2165 |
4.9725 |
1A4H
|
None
|
-1.932 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L89V/L93I |
YES |
A |
3.67739 |
nan |
nan |
nan |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
1123 |
ITC |
NR |
NR |
1587 |
2.4132 |
1A4H
|
None
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L89V/L93I/V136M |
YES |
A |
3.67739 |
nan |
nan |
nan |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
4630 |
ITC |
NR |
NR |
-1920 |
-1.7085 |
1A4H
|
2YGF
|
NA |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
L93I |
YES |
A |
3.67739 |
0% |
loop or irregular |
no hbonds |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
775 |
ITC |
NR |
NR |
1935 |
3.4968 |
1A4H
|
None
|
0.058 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
N92L |
YES |
A |
3.2385 |
36.6% |
alpha helix |
no hbonds |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
3735 |
ITC |
NR |
NR |
-1025 |
-1.3782 |
1A4H
|
None
|
0.324 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
ATP-dependent molecular chaperone HSP82 |
V136M |
YES |
A |
4.25256 |
0% |
extended strand |
no hbonds |
GDM " |
Geldanamycin (GdA) |
C29 H40 N2 O9 |
C[C@H]1C[C@@H]([C@@H]([C@H](C=C([C@@H]([C@H](C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)/C)C)O)OC |
Bound ligand |
NON-POLYMER |
560.636 |
40 |
2.4084 |
9 |
3 |
5 |
2 |
234.282208714 |
163.48 |
KD |
2710 |
6165 |
ITC |
NR |
NR |
-3455 |
-2.2749 |
1A4H
|
None
|
-0.762 |
Not in interface |
P02829
|
SACCHAROMYCES CEREVISIAE |
CHAPERONE |
X-RAY DIFFRACTION |
2.5 |
0.20600000000000002 |
0.0 |
DIMERIC (AUTHOR) |
21778327
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
D13A |
NO |
A |
13.4009 |
27.1% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
61300 |
Tryptophan fluorescence |
NR |
NR |
-24800 |
-1.6795 |
3OKC
|
None
|
-0.501 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
D13N |
NO |
A |
13.4009 |
27.1% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
18800 |
Tryptophan fluorescence |
NR |
NR |
17700 |
1.9415 |
3OKC
|
None
|
-0.622 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
D242A |
NO |
A |
5.4012199999999995 |
27.6% |
loop or irregular |
saturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
90 |
ITC |
25 |
7.5 |
260 |
3.8889 |
3ZY2
|
None
|
-0.489 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
D244A |
NO |
A |
8.484630000000001 |
74.7% |
alpha helix |
saturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
100 |
ITC |
25 |
7.5 |
250 |
3.50 |
3ZY2
|
None
|
-0.215 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
E290D |
YES |
A |
4.1628 |
2.2% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
322700 |
Tryptophan fluorescence |
NR |
NR |
-286200 |
-8.8411 |
3OKC
|
None
|
-1.06 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
E290Q |
YES |
A |
4.1628 |
2.2% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
41700 |
Tryptophan fluorescence |
NR |
NR |
-5200 |
-1.1425 |
3OKC
|
None
|
-0.359 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
F199A |
NO |
A |
6.0462 |
14% |
bend |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
180 |
ITC |
25 |
7.5 |
170 |
1.9444 |
3ZY2
|
None
|
-3.228 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
F261A |
YES |
A |
4.895580000000001 |
27.6% |
h-bonded turn |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
120 |
ITC |
25 |
7.5 |
230 |
2.9167 |
3ZY2
|
None
|
-2.812 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
F357A |
YES |
A |
3.34021 |
0% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
26900 |
ITC |
25 |
7.5 |
-26550 |
-76.8571 |
3ZY2
|
None
|
-2.706 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
G123P |
NO |
A |
14.1827 |
54.4% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
42300 |
Tryptophan fluorescence |
NR |
NR |
-5800 |
-1.1589 |
3OKC
|
None
|
0.078 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
G20W |
NO |
A |
6.55455 |
119.2% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
46500 |
Tryptophan fluorescence |
NR |
NR |
-10000 |
-1.2740 |
3OKC
|
None
|
-0.683 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
G291S |
NO |
A |
6.80238 |
22.2% |
bend |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
74200 |
Tryptophan fluorescence |
NR |
NR |
-37700 |
-2.0329 |
3OKC
|
None
|
-0.746 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
H118S |
NO |
A |
8.81831 |
16.9% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
19600 |
Tryptophan fluorescence |
NR |
NR |
16900 |
1.8622 |
3OKC
|
None
|
-0.812 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
I21A |
NO |
A |
8.337 |
20.9% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
40900 |
Tryptophan fluorescence |
NR |
NR |
-4400 |
-1.1205 |
3OKC
|
None
|
-1.843 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
I21S |
NO |
A |
8.337 |
20.9% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
26500 |
Tryptophan fluorescence |
NR |
NR |
10000 |
1.3774 |
3OKC
|
None
|
-1.709 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
K211Q |
YES |
A |
2.90923 |
0.7% |
310 helix |
unsaturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
40300 |
Tryptophan fluorescence |
NR |
NR |
-3800 |
-1.1041 |
3OKC
|
None
|
-1.138 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
Interferon-inducible GTPase (IIGP1) |
K48A |
NO |
A |
52.6391 |
65.5% |
alpha helix |
unsaturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
640 |
640 |
Fluorescent titration |
20 |
NR |
0 |
1 |
1TPZ
|
1TQ4
|
0.02 |
Not in interface |
Q9QZ85
|
MUS MUSCULUS |
SIGNALING PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.20800000000000002 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15350217
|
Interferon-inducible GTPase (IIGP1) |
K48E |
NO |
A |
52.6391 |
65.5% |
alpha helix |
unsaturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
640 |
590 |
Fluorescent titration |
20 |
NR |
50 |
1.0847 |
1TPZ
|
None
|
0.511 |
Not in interface |
Q9QZ85
|
MUS MUSCULUS |
SIGNALING PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.20800000000000002 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15350217
|
Interferon-inducible GTPase (IIGP1) |
L44R |
NO |
A |
47.6552 |
70.3% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
640 |
570 |
Fluorescent titration |
20 |
NR |
70 |
1.1228 |
1TPZ
|
None
|
-0.446 |
Not in interface |
Q9QZ85
|
MUS MUSCULUS |
SIGNALING PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.20800000000000002 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15350217
|
Interferon-inducible GTPase (IIGP1) |
L44R/S172R |
NO |
A |
20.724 |
nan |
nan |
nan |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
640 |
490 |
Fluorescent titration |
20 |
NR |
150 |
1.3061 |
1TPZ
|
None
|
NA |
Not in interface |
Q9QZ85
|
MUS MUSCULUS |
SIGNALING PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.20800000000000002 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15350217
|
Interferon-inducible GTPase (IIGP1) |
M173A |
NO |
A |
23.1158 |
89.8% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
640 |
640 |
Fluorescent titration |
20 |
NR |
0 |
1 |
1TPZ
|
None
|
0.091 |
Not in interface |
Q9QZ85
|
MUS MUSCULUS |
SIGNALING PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.20800000000000002 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15350217
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
N12A |
NO |
A |
16.8455 |
37% |
bend |
unsaturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
21300 |
Tryptophan fluorescence |
NR |
NR |
15200 |
1.7136 |
3OKC
|
None
|
-0.527 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
N43A |
YES |
A |
3.15348 |
6.3% |
alpha helix |
saturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
300 |
ITC |
25 |
7.5 |
50 |
1.1667 |
3ZY2
|
None
|
-0.791 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
Q22A |
NO |
A |
10.8292 |
9.7% |
alpha helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
30600 |
Tryptophan fluorescence |
NR |
NR |
5900 |
1.1928 |
3OKC
|
None
|
-0.862 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
R206S |
YES |
A |
3.4470400000000003 |
50.7% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
72400 |
Tryptophan fluorescence |
NR |
NR |
-35900 |
-1.9836 |
3OKC
|
None
|
-0.763 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
R210S |
YES |
A |
3.6456199999999996 |
14.9% |
310 helix |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
44100 |
Tryptophan fluorescence |
NR |
NR |
-7600 |
-1.2082 |
3OKC
|
None
|
-2.086 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
R240K |
YES |
A |
2.8249400000000002 |
3% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
61200 |
ITC |
25 |
7.5 |
-60850 |
-174.8571 |
3ZY2
|
None
|
-1.54 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
R40A |
YES |
A |
3.1622 |
40.7% |
loop or irregular |
saturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
3100 |
ITC |
25 |
7.5 |
-2750 |
-8.8571 |
3ZY2
|
None
|
-0.516 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
Interferon-inducible GTPase (IIGP1) |
S172R |
NO |
A |
20.724 |
52.5% |
alpha helix |
saturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
640 |
840 |
Fluorescent titration |
20 |
NR |
-200 |
-1.3125 |
1TPZ
|
None
|
-0.349 |
Not in interface |
Q9QZ85
|
MUS MUSCULUS |
SIGNALING PROTEIN |
X-RAY DIFFRACTION |
2.0 |
0.20800000000000002 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15350217
|
GDP-mannose-dependent alpha-(1-6)-phosphatidylinositol monomannoside mannosyltransferase |
S205G |
YES |
A |
3.9828300000000003 |
3.3% |
loop or irregular |
no hbonds |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
36500 |
33600 |
Tryptophan fluorescence |
NR |
NR |
2900 |
1.0863 |
3OKC
|
None
|
-1.309 |
Not in interface |
Q8NNK8
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.19 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
20843801
|
Putative GDP-fucose protein o-fucosyltransferase 1 |
W245A |
YES |
A |
4.09966 |
1.3% |
alpha helix |
saturated |
GDP " |
GUANOSINE-5'-DIPHOSPHATE |
C10 H15 N5 O11 P2 |
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N |
Ribonucleotide |
RNA LINKING |
443.201 |
28 |
-3.259 |
12 |
7 |
6 |
3 |
153.922461516 |
252.57 |
KD |
350 |
1600 |
ITC |
25 |
7.5 |
-1250 |
-4.5714 |
3ZY2
|
None
|
-3.295 |
Not in interface |
Q18014
|
CAENORHABDITIS ELEGANS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.54 |
0.20506999999999997 |
0.23725 |
DIMERIC (SOFTWARE) |
21966509
|
Cholesterol 24-hydroxylase |
T306A |
YES |
A |
3.5781099999999997 |
0% |
alpha helix |
no hbonds |
GJZ " |
Tranylcypromine |
C9 H11 N |
c1ccc(cc1)[C@@H]2C[C@H]2N |
Bound ligand |
NON-POLYMER |
133.19 |
10 |
1.5012 |
1 |
1 |
1 |
2 |
60.8602890062 |
26.02 |
KD |
10 |
50 |
Spectral Binding |
NR |
7.2 |
-40 |
-5 |
3MDR
|
None
|
-0.475 |
Not in interface |
Q9Y6A2
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.225 |
0.244 |
MONOMERIC (AUTHOR) |
20667828
|
beta-amylase |
E178Y |
NO |
A |
7.152610000000001 |
2.7% |
extended strand |
unsaturated |
GLC " |
ALPHA-D-GLUCOSE |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100000 |
2400000 |
Tryptophan fluorescence |
37 |
5.4 |
2700000 |
2.1250 |
1Q6C
|
1Q6E
|
-0.66 |
Not in interface |
P10538
|
GLYCINE MAX |
HYDROLASE |
X-RAY DIFFRACTION |
1.86 |
0.174 |
0.213 |
MONOMERIC (AUTHOR) |
14638688
|
beta-amylase |
M51T |
NO |
A |
5.0487 |
0.3% |
extended strand |
no hbonds |
GLC " |
ALPHA-D-GLUCOSE |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100000 |
460000 |
Tryptophan fluorescence |
37 |
5.4 |
4640000 |
11.0870 |
1Q6C
|
1Q6D
|
-2.365 |
Not in interface |
P10538
|
GLYCINE MAX |
HYDROLASE |
X-RAY DIFFRACTION |
1.86 |
0.174 |
0.213 |
MONOMERIC (AUTHOR) |
14638688
|
beta-amylase |
N340T |
NO |
A |
5.90676 |
2.8% |
extended strand |
saturated |
GLC " |
ALPHA-D-GLUCOSE |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100000 |
8800000 |
Tryptophan fluorescence |
37 |
5.4 |
-3700000 |
-1.7255 |
1Q6C
|
1Q6G
|
-1.012 |
Not in interface |
P10538
|
GLYCINE MAX |
HYDROLASE |
X-RAY DIFFRACTION |
1.86 |
0.174 |
0.213 |
MONOMERIC (AUTHOR) |
14638688
|
Glucoamylase A |
E68A |
YES |
A |
2.51031 |
4.8% |
extended strand |
unsaturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
22000 |
Fluorescence |
25 |
5.5 |
-16900 |
-4.3137 |
2V8L
|
None
|
-1.114 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
F58A |
YES |
A |
3.33435 |
20.2% |
extended strand |
no hbonds |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
28400 |
Fluorescence |
25 |
5.5 |
-23300 |
-5.5686 |
2V8L
|
None
|
-2.052 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
K34A |
YES |
A |
2.79215 |
0.1% |
extended strand |
unsaturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
22500 |
Fluorescence |
25 |
5.5 |
-17400 |
-4.4118 |
2V8L
|
None
|
-1.298 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N101A |
NO |
A |
23.4001 |
22.4% |
loop or irregular |
saturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
25200 |
Fluorescence |
25 |
5.5 |
-20100 |
-4.9412 |
2V8L
|
None
|
-1.415 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N29A |
YES |
A |
2.8138099999999997 |
34.2% |
loop or irregular |
unsaturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
6500 |
Fluorescence |
25 |
5.5 |
-1400 |
-1.2745 |
2V8L
|
None
|
-0.847 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N50A |
NO |
A |
19.6567 |
59.7% |
h-bonded turn |
saturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
7700 |
Fluorescence |
25 |
5.5 |
-2600 |
-1.5098 |
2V8L
|
None
|
-1.016 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N96A |
NO |
A |
19.907 |
54.2% |
loop or irregular |
saturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
23400 |
Fluorescence |
25 |
5.5 |
-18300 |
-4.5882 |
2V8L
|
None
|
-0.877 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y32A |
YES |
A |
2.87226 |
27.2% |
bend |
no hbonds |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
6000 |
Fluorescence |
25 |
5.5 |
-900 |
-1.1765 |
2V8L
|
None
|
-0.233 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y67A |
NO |
A |
7.6811300000000005 |
7% |
extended strand |
no hbonds |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
10200 |
Fluorescence |
25 |
5.5 |
-5100 |
-2 |
2V8L
|
None
|
-3.367 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y83A |
NO |
A |
17.2762 |
14.9% |
extended strand |
saturated |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
15400 |
Fluorescence |
25 |
5.5 |
-10300 |
-3.0196 |
2V8L
|
None
|
-2.967 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y93A |
NO |
A |
12.6594 |
36.3% |
extended strand |
no hbonds |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
14900 |
Fluorescence |
25 |
5.5 |
-9800 |
-2.9216 |
2V8L
|
None
|
-2.121 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y94A |
NO |
A |
15.7861 |
46.4% |
extended strand |
no hbonds |
GLC " |
β-cyclodextrin (βCD) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
5100 |
12700 |
Fluorescence |
25 |
5.5 |
-7600 |
-2.4902 |
2V8L
|
None
|
-2.135 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.222 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
E68A |
YES |
A |
2.55512 |
2.2% |
extended strand |
unsaturated |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
6800 |
Saturation-binding |
25 |
5.5 |
-5400 |
-4.8571 |
2V8L
|
None
|
-0.952 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
F58A |
YES |
A |
3.55769 |
18.9% |
extended strand |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
4600 |
Saturation-binding |
25 |
5.5 |
-3200 |
-3.2857 |
2V8L
|
None
|
-2.074 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
K34A |
YES |
A |
2.55955 |
0.2% |
loop or irregular |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
5200 |
Saturation-binding |
25 |
5.5 |
-3800 |
-3.7143 |
2V8L
|
None
|
-1.365 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N101A |
NO |
A |
23.2118 |
23.7% |
loop or irregular |
unsaturated |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
2900 |
Saturation-binding |
25 |
5.5 |
-1500 |
-2.0714 |
2V8L
|
None
|
-1.417 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N29A |
YES |
A |
2.81149 |
32.4% |
loop or irregular |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
8100 |
Saturation-binding |
25 |
5.5 |
-6700 |
-5.7857 |
2V8L
|
None
|
-0.714 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N50A |
NO |
A |
19.3745 |
74.7% |
h-bonded turn |
saturated |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
13600 |
Saturation-binding |
25 |
5.5 |
-12200 |
-9.7143 |
2V8L
|
None
|
-1.168 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
N96A |
NO |
A |
19.5079 |
54.1% |
loop or irregular |
saturated |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
1600 |
Saturation-binding |
25 |
5.5 |
-200 |
-1.1429 |
2V8L
|
None
|
-0.661 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
W47A |
NO |
A |
22.7302 |
30.7% |
loop or irregular |
saturated |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
4400 |
Saturation-binding |
25 |
5.5 |
-3000 |
-3.1429 |
2V8L
|
None
|
-2.978 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y32A |
YES |
A |
2.6630599999999998 |
10.3% |
bend |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
800 |
Saturation-binding |
25 |
5.5 |
600 |
1.750 |
2V8L
|
None
|
-0.479 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y67A |
NO |
A |
7.57252 |
10.1% |
extended strand |
saturated |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
6500 |
Saturation-binding |
25 |
5.5 |
-5100 |
-4.6429 |
2V8L
|
None
|
-3.258 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y83A |
NO |
A |
17.3772 |
13.9% |
extended strand |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
7100 |
Saturation-binding |
25 |
5.5 |
-5700 |
-5.0714 |
2V8L
|
None
|
-2.699 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y93A |
NO |
A |
12.1689 |
20.1% |
extended strand |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
2700 |
Saturation-binding |
25 |
5.5 |
-1300 |
-1.9286 |
2V8L
|
None
|
-2.285 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Glucoamylase A |
Y94A |
NO |
A |
15.6347 |
50.3% |
extended strand |
no hbonds |
GLC " |
Maltoheptaose (G7) |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O |
Saccharide |
SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
1400 |
3500 |
Saturation-binding |
25 |
5.5 |
-2100 |
-2.50 |
2V8L
|
None
|
-2.145 |
Not in interface |
B7XC04
|
RHIZOPUS ORYZAE |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.23800000000000002 |
0.28 |
MONOMERIC (AUTHOR) |
18588504
|
Soluble acetylcholine receptor |
C190A/C191A |
NO |
A |
7.272869999999999 |
nan |
nan |
nan |
GNT " |
(-)-GALANTHAMINE |
C17 H21 N O3 |
C[N@@]1CC[C@@]23C=C[C@@H](C[C@@H]2Oc4c3c(ccc4OC)C1)O |
Bound ligand |
NON-POLYMER |
287.354 |
21 |
1.6984 |
4 |
1 |
1 |
4 |
124.519827767 |
41.93 |
KD |
1300 |
2100 |
Radioligand Competition |
NR |
7 |
-800 |
-1.6154 |
2PH9
|
None
|
NA |
Not in interface |
Q8WSF8
|
APLYSIA CALIFORNICA |
CHOLINE-BINDING PROTEIN |
X-RAY DIFFRACTION |
2.88 |
0.205 |
0.237 |
PENTAMERIC (AUTHOR) |
17481657
|
3-phosphoshikimate 1-carboxyvinyltransferase |
P101L |
NO |
A |
8.23868 |
No reference PDB |
No reference PDB |
No reference PDB |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
400 |
66000 |
Kinetic |
25 |
7.5 |
-65600 |
-165 |
None
|
2QFU
|
NA |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.149 |
0.16899999999999998 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
P101S |
NO |
A |
7.74414 |
5.2% |
alpha helix |
no hbonds |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
300 |
3000 |
Kinetic |
NR |
7.5 |
-2700 |
-10 |
1G6S
|
2QFT
|
-2.706 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.5 |
0.149 |
0.171 |
MONOMERIC (AUTHOR) |
19211556
|
3-phosphoshikimate 1-carboxyvinyltransferase |
P101S |
NO |
A |
8.78585 |
No reference PDB |
No reference PDB |
No reference PDB |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
400 |
5500 |
Kinetic |
25 |
7.5 |
-5100 |
-13.750 |
None
|
2QFT
|
NA |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.55 |
0.156 |
0.179 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
S101A |
NO |
A |
8.78585 |
7.5% |
alpha helix |
no hbonds |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
5500 |
19000 |
Kinetic |
25 |
7.5 |
-13500 |
-3.4545 |
2QFT
|
None
|
-0.401 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.55 |
0.156 |
0.179 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
S101G |
NO |
A |
8.78585 |
7.5% |
alpha helix |
no hbonds |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
5500 |
12000 |
Kinetic |
25 |
7.5 |
-6500 |
-2.1818 |
2QFT
|
None
|
-0.975 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.55 |
0.156 |
0.179 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
T97I |
YES |
A |
3.81661 |
3.6% |
alpha helix |
no hbonds |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
300 |
90000 |
Kinetic |
NR |
7.5 |
-89700 |
-300 |
1G6S
|
3FJZ
|
0.53 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.5 |
0.149 |
0.171 |
MONOMERIC (AUTHOR) |
19211556
|
3-phosphoshikimate 1-carboxyvinyltransferase |
T97I/P101S |
YES |
A |
3.81661 |
nan |
nan |
nan |
GPJ " |
Glyphosate |
C3 H9 N O5 P |
C(C(=O)O)[NH2+]CP(=O)(O)O |
Bound ligand |
NON-POLYMER |
170.081 |
10 |
-2.2304 |
2 |
4 |
4 |
0 |
57.0261612132 |
111.44 |
Ki |
300 |
2420000 |
Kinetic |
NR |
7.5 |
-2419700 |
-8066.6667 |
1G6S
|
3FK1
|
NA |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.5 |
0.149 |
0.171 |
MONOMERIC (AUTHOR) |
19211556
|
GLUTATHIONE S-TRANSFERASE 28 KDA |
R21L |
NO |
A |
9.93524 |
0.1% |
alpha helix |
no hbonds |
GSH " |
GSH |
C10 H17 N3 O6 S |
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
307.323 |
20 |
-2.2061 |
6 |
6 |
11 |
0 |
119.85296769 |
158.82 |
KD |
22000 |
285000 |
Fluorimetry |
20 |
NR |
-263000 |
-12.9545 |
2CA8
|
2CAQ
|
-0.829 |
Not in interface |
P30114
|
SCHISTOSOMA HAEMATOBIUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.49 |
0.203 |
0.264 |
DIMERIC (AUTHOR) |
16777141
|
GLUTATHIONE S-TRANSFERASE 28 KDA |
R21L |
NO |
A |
9.93524 |
0.1% |
alpha helix |
no hbonds |
GSH " |
GSH |
C10 H17 N3 O6 S |
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
307.323 |
20 |
-2.2061 |
6 |
6 |
11 |
0 |
119.85296769 |
158.82 |
KD |
50000 |
250000 |
Rapid mixing |
20 |
NR |
-200000 |
-5 |
2CA8
|
2CAQ
|
-0.829 |
Not in interface |
P30114
|
SCHISTOSOMA HAEMATOBIUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.49 |
0.203 |
0.264 |
DIMERIC (AUTHOR) |
16777141
|
GLUTATHIONE S-TRANSFERASE 28 KDA |
R21Q |
NO |
A |
9.93524 |
0.1% |
alpha helix |
no hbonds |
GSH " |
GSH |
C10 H17 N3 O6 S |
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
307.323 |
20 |
-2.2061 |
6 |
6 |
11 |
0 |
119.85296769 |
158.82 |
KD |
22000 |
21000 |
Fluorimetry |
20 |
NR |
1000 |
1.0476 |
2CA8
|
None
|
-1.714 |
Not in interface |
P30114
|
SCHISTOSOMA HAEMATOBIUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.49 |
0.203 |
0.264 |
DIMERIC (AUTHOR) |
16777141
|
GLUTATHIONE S-TRANSFERASE 28 KDA |
Y10F |
YES |
A |
3.10258 |
1.8% |
extended strand |
saturated |
GSH " |
GSH |
C10 H17 N3 O6 S |
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
307.323 |
20 |
-2.2061 |
6 |
6 |
11 |
0 |
119.85296769 |
158.82 |
KD |
22000 |
21000 |
Fluorimetry |
20 |
NR |
1000 |
1.0476 |
2CA8
|
2F8F
|
-1.224 |
Not in interface |
P30114
|
SCHISTOSOMA HAEMATOBIUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.49 |
0.203 |
0.264 |
DIMERIC (AUTHOR) |
16777141
|
Glutathione S-transferase A1 |
I219A |
NO |
A |
6.0982 |
0.6% |
alpha helix |
no hbonds |
GTX " |
S-hexylglutathione |
C16 H30 N3 O6 S |
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] |
Bound ligand |
NON-POLYMER |
392.491 |
26 |
-0.5392 |
5 |
5 |
17 |
0 |
157.010663738 |
160.44 |
KD |
70 |
1300 |
ITC |
25 |
6.5 |
-1230 |
-18.5714 |
1K3L
|
1YDK
|
-2.857 |
Not in interface |
P08263
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.5 |
0.158 |
0.24100000000000002 |
DIMERIC (AUTHOR) |
15893769
|
GLUTATHIONE S-TRANSFERASE 28 KDA |
R21L |
NO |
A |
9.84682 |
0.1% |
alpha helix |
no hbonds |
GTX " |
S-hexylglutathione |
C16 H30 N3 O6 S |
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] |
Bound ligand |
NON-POLYMER |
392.491 |
26 |
-0.5392 |
5 |
5 |
17 |
0 |
157.010663738 |
160.44 |
KD |
4700 |
10700 |
Fluorimetry |
20 |
NR |
-6000 |
-2.2766 |
2C80
|
None
|
-0.927 |
Not in interface |
P30114
|
SCHISTOSOMA HAEMATOBIUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.188 |
0.24600000000000002 |
DIMERIC (AUTHOR) |
16777141
|
GLUTATHIONE S-TRANSFERASE 28 KDA |
R21Q |
NO |
A |
9.84682 |
0.1% |
alpha helix |
no hbonds |
GTX " |
S-hexylglutathione |
C16 H30 N3 O6 S |
CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+] |
Bound ligand |
NON-POLYMER |
392.491 |
26 |
-0.5392 |
5 |
5 |
17 |
0 |
157.010663738 |
160.44 |
KD |
4700 |
1600 |
Fluorimetry |
20 |
NR |
3100 |
2.9375 |
2C80
|
None
|
-1.658 |
Not in interface |
P30114
|
SCHISTOSOMA HAEMATOBIUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.188 |
0.24600000000000002 |
DIMERIC (AUTHOR) |
16777141
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
3.3709300000000004 |
0.6% |
alpha helix |
no hbonds |
HNT " |
[(3R)-7-NITRO-1,2,3,4-TETRAHYDROISOQUINOLIN- 3-YL]METHANOL |
C10 H12 N2 O3 |
c1cc2c(cc1[N+](=O)[O-])CN[C@H](C2)CO |
Bound ligand |
NON-POLYMER |
208.214 |
15 |
0.3085 |
4 |
2 |
2 |
2 |
86.8824120819 |
75.4 |
Ki |
17 |
145 |
Kinetic |
30 |
8 |
-128 |
-8.5294 |
2G70
|
None
|
-1.187 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.24 |
0.285 |
MONOMERIC (AUTHOR) |
17845018
|
Proline dehydrogenase |
S540A |
YES |
A |
3.06759 |
0% |
extended strand |
no hbonds |
HYP " |
4-HYDROXYPROLINE |
C5 H9 N O3 |
C1[C@H](CN[C@@H]1C(=O)O)O |
Amino Acid |
L-PEPTIDE LINKING |
131.13 |
9 |
-1.2062 |
3 |
3 |
1 |
1 |
52.4930401199 |
69.56 |
Km |
190000000 |
310000000 |
Kinetic |
25 |
NR |
-120000000 |
-1.6316 |
3E2Q
|
None
|
-0.911 |
Not in interface |
P09546
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.75 |
0.201 |
0.228 |
MONOMERIC (AUTHOR) |
19140736
|
Proline dehydrogenase |
Y540S |
YES |
A |
3.06759 |
No reference PDB |
No reference PDB |
No reference PDB |
HYP " |
4-HYDROXYPROLINE |
C5 H9 N O3 |
C1[C@H](CN[C@@H]1C(=O)O)O |
Amino Acid |
L-PEPTIDE LINKING |
131.13 |
9 |
-1.2062 |
3 |
3 |
1 |
1 |
52.4930401199 |
69.56 |
Km |
750000000 |
190000000 |
Kinetic |
25 |
NR |
560000000 |
3.9474 |
None
|
3E2Q
|
NA |
Not in interface |
P09546
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.75 |
0.201 |
0.228 |
MONOMERIC (AUTHOR) |
19140736
|
EPSIN |
L6E |
NO |
A |
7.91822 |
74.8% |
alpha helix |
no hbonds |
I3P " |
D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE |
C6 H15 O15 P3 |
[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
420.096 |
24 |
-3.4836 |
9 |
9 |
6 |
1 |
132.695701928 |
260.97 |
KD |
3600 |
5300 |
ITC |
10 |
7.4 |
-1700 |
-1.4722 |
1H0A
|
None
|
0.136 |
Not in interface |
O88339
|
RATTUS NORVEGICUS |
ENDOCYTOSIS |
X-RAY DIFFRACTION |
1.7 |
0.185 |
0.228 |
MONOMERIC (AUTHOR) |
12353027
|
EPSIN |
L6E/I13D |
NO |
A |
7.91822 |
nan |
nan |
nan |
I3P " |
D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE |
C6 H15 O15 P3 |
[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
420.096 |
24 |
-3.4836 |
9 |
9 |
6 |
1 |
132.695701928 |
260.97 |
KD |
3600 |
27000 |
ITC |
10 |
7.4 |
-23400 |
-7.50 |
1H0A
|
None
|
NA |
Not in interface |
O88339
|
RATTUS NORVEGICUS |
ENDOCYTOSIS |
X-RAY DIFFRACTION |
1.7 |
0.185 |
0.228 |
MONOMERIC (AUTHOR) |
12353027
|
EPSIN |
L6Q |
NO |
A |
7.91822 |
74.8% |
alpha helix |
no hbonds |
I3P " |
D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE |
C6 H15 O15 P3 |
[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
420.096 |
24 |
-3.4836 |
9 |
9 |
6 |
1 |
132.695701928 |
260.97 |
KD |
3600 |
3000 |
ITC |
10 |
7.4 |
600 |
1.20 |
1H0A
|
None
|
0.094 |
Not in interface |
O88339
|
RATTUS NORVEGICUS |
ENDOCYTOSIS |
X-RAY DIFFRACTION |
1.7 |
0.185 |
0.228 |
MONOMERIC (AUTHOR) |
12353027
|
Phenylethanolamine N-methyltransferase |
D267A |
YES |
A |
3.55407 |
0.9% |
residue in isolated beta-bridge |
unsaturated |
IDI " |
7-iodo-1,2,3,4-tetrahydro-isoquinoline |
C9 H10 I N |
c1cc2c(cc1I)CNCC2 |
Bound ligand |
NON-POLYMER |
259.087 |
11 |
1.785 |
1 |
1 |
0 |
2 |
80.3320986138 |
12.03 |
Ki |
40 |
67000 |
Kinetic |
30 |
8 |
-66960 |
-1675 |
1N7J
|
None
|
-1.095 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.7 |
0.23199999999999998 |
0.268 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
E219A |
YES |
A |
3.04777 |
2% |
loop or irregular |
unsaturated |
IDI " |
7-iodo-1,2,3,4-tetrahydro-isoquinoline |
C9 H10 I N |
c1cc2c(cc1I)CNCC2 |
Bound ligand |
NON-POLYMER |
259.087 |
11 |
1.785 |
1 |
1 |
0 |
2 |
80.3320986138 |
12.03 |
Ki |
40 |
17900 |
Kinetic |
30 |
8 |
-17860 |
-447.50 |
1N7J
|
None
|
-3.014 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.7 |
0.23199999999999998 |
0.268 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
4.13794 |
2.9% |
alpha helix |
unsaturated |
IDI " |
7-iodo-1,2,3,4-tetrahydro-isoquinoline |
C9 H10 I N |
c1cc2c(cc1I)CNCC2 |
Bound ligand |
NON-POLYMER |
259.087 |
11 |
1.785 |
1 |
1 |
0 |
2 |
80.3320986138 |
12.03 |
Ki |
40 |
740 |
Kinetic |
30 |
8 |
-700 |
-18.50 |
1N7J
|
None
|
-1.198 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.7 |
0.23199999999999998 |
0.268 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
V53A |
YES |
A |
3.7502 |
1.2% |
alpha helix |
no hbonds |
IDI " |
7-iodo-1,2,3,4-tetrahydro-isoquinoline |
C9 H10 I N |
c1cc2c(cc1I)CNCC2 |
Bound ligand |
NON-POLYMER |
259.087 |
11 |
1.785 |
1 |
1 |
0 |
2 |
80.3320986138 |
12.03 |
Ki |
40 |
130 |
Kinetic |
30 |
8 |
-90 |
-3.250 |
1N7J
|
None
|
-2.279 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.7 |
0.23199999999999998 |
0.268 |
MONOMERIC (AUTHOR) |
16279783
|
RTX toxin RtxA |
C140A |
NO |
A |
11.1612 |
31.2% |
bend |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
2212 |
SPR |
25 |
7.4 |
-912 |
-1.7015 |
3EEB
|
None
|
-0.749 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
D178A |
NO |
A |
6.91135 |
47.4% |
loop or irregular |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
19750 |
SPR |
25 |
7.4 |
-18450 |
-15.1923 |
3EEB
|
None
|
-0.006 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
D178N |
NO |
A |
6.91135 |
47.4% |
loop or irregular |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
2632 |
SPR |
25 |
7.4 |
-1332 |
-2.0246 |
3EEB
|
None
|
-0.36 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
D191A |
NO |
A |
12.5882 |
75.4% |
loop or irregular |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
2149 |
SPR |
25 |
7.4 |
-849 |
-1.6531 |
3EEB
|
None
|
-0.504 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
E179A |
NO |
A |
9.83263 |
92.6% |
h-bonded turn |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
1155 |
SPR |
25 |
7.4 |
145 |
1.1255 |
3EEB
|
None
|
-0.138 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
H134A |
YES |
A |
4.018759999999999 |
3.9% |
extended strand |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
5356 |
SPR |
25 |
7.4 |
-4056 |
-4.120 |
3EEB
|
None
|
-2.036 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
R182Q |
YES |
A |
3.5211300000000003 |
27.4% |
loop or irregular |
unsaturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
13270 |
SPR |
25 |
7.4 |
-11970 |
-10.2077 |
3EEB
|
None
|
-0.299 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
R29Q |
YES |
A |
2.9192400000000003 |
53.3% |
bend |
no hbonds |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
7209 |
SPR |
25 |
7.4 |
-5909 |
-5.5454 |
3EEB
|
None
|
-0.431 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
W192A |
NO |
A |
10.4183 |
40.7% |
extended strand |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
9333 |
SPR |
25 |
7.4 |
-8033 |
-7.1792 |
3EEB
|
None
|
-2.413 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
RTX toxin RtxA |
W192F |
NO |
A |
10.4183 |
40.7% |
extended strand |
saturated |
IHP " |
Inositol hexakisphosphate(InsP6) |
C6 H18 O24 P6 |
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
660.035 |
36 |
-3.1326 |
12 |
12 |
12 |
1 |
197.067870897 |
400.56 |
KD |
1300 |
2005 |
SPR |
25 |
7.4 |
-705 |
-1.5423 |
3EEB
|
None
|
-1.783 |
Not in interface |
Q9KS12
|
VIBRIO CHOLERAE |
TOXIN |
X-RAY DIFFRACTION |
2.1 |
0.19899999999999998 |
0.243 |
MONOMERIC (AUTHOR) |
18845756
|
Epidermal growth factor receptor |
G719S |
YES |
A |
3.6070900000000004 |
3.6% |
extended strand |
no hbonds |
IRE " |
3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3- MORPHOLIN-4-YLPROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE (gefitinib) |
C22 H24 Cl F N4 O3 |
COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2 |
Bound ligand |
NON-POLYMER |
446.902 |
31 |
3.2156 |
6 |
1 |
7 |
4 |
183.987757055 |
71.97 |
KD |
14.20 |
31.90 |
Fluorescence Quenching |
NR |
7.5 |
-17.70 |
-2.2465 |
2ITY
|
2ITO
|
-0.402 |
Not in interface |
P00533
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
3.42 |
0.21100000000000002 |
0.26 |
MONOMERIC (AUTHOR) |
22349823
|
Epidermal growth factor receptor |
G719S/T790M |
YES |
A |
2.88815 |
nan |
nan |
nan |
IRE " |
3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-6-(3- MORPHOLIN-4-YLPROPOXY)QUINAZOLIN-4(1H)-YLIDENE]ANILINE (gefitinib) |
C22 H24 Cl F N4 O3 |
COc1cc2c(cc1OCCCN3CCOCC3)/C(=N/c4ccc(c(c4)Cl)F)/N=CN2 |
Bound ligand |
NON-POLYMER |
446.902 |
31 |
3.2156 |
6 |
1 |
7 |
4 |
183.987757055 |
71.97 |
KD |
14.20 |
31.90 |
Fluorescence Quenching |
NR |
7.5 |
-17.70 |
-2.2465 |
2ITY
|
3UG2
|
NA |
Not in interface |
P00533
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
3.42 |
0.21100000000000002 |
0.26 |
MONOMERIC (AUTHOR) |
22349823
|
Angiotensin-converting enzyme, somatic isoform |
E376D |
NO |
A |
6.29111 |
53.4% |
alpha helix |
unsaturated |
KAF " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine |
C28 H30 N2 O6 |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
Bound ligand |
NON-POLYMER |
490.548 |
36 |
2.3009 |
5 |
5 |
14 |
3 |
209.1620046 |
135.96 |
Ki |
830 |
2400 |
Kinetics |
25 |
6.8 |
-1570 |
-2.8916 |
3BKK
|
None
|
-0.577 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.17 |
0.20199999999999999 |
0.251 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
F391Y |
YES |
A |
3.4543 |
4.3% |
alpha helix |
no hbonds |
KAF " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine |
C28 H30 N2 O6 |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
Bound ligand |
NON-POLYMER |
490.548 |
36 |
2.3009 |
5 |
5 |
14 |
3 |
209.1620046 |
135.96 |
Ki |
830 |
3900 |
Kinetics |
25 |
6.8 |
-3070 |
-4.6988 |
3BKK
|
None
|
-1.727 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.17 |
0.20199999999999999 |
0.251 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V379S |
NO |
A |
5.17258 |
26.3% |
alpha helix |
no hbonds |
KAF " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine |
C28 H30 N2 O6 |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
Bound ligand |
NON-POLYMER |
490.548 |
36 |
2.3009 |
5 |
5 |
14 |
3 |
209.1620046 |
135.96 |
Ki |
830 |
810 |
Kinetics |
25 |
6.8 |
20 |
1.0247 |
3BKK
|
None
|
-2.344 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.17 |
0.20199999999999999 |
0.251 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V380T |
YES |
A |
4.99479 |
25.3% |
alpha helix |
no hbonds |
KAF " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine |
C28 H30 N2 O6 |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
Bound ligand |
NON-POLYMER |
490.548 |
36 |
2.3009 |
5 |
5 |
14 |
3 |
209.1620046 |
135.96 |
Ki |
830 |
1900 |
Kinetics |
25 |
6.8 |
-1070 |
-2.2892 |
3BKK
|
None
|
-1.749 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.17 |
0.20199999999999999 |
0.251 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V518T |
YES |
A |
3.34706 |
5.2% |
loop or irregular |
no hbonds |
KAF " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-phenylalanine |
C28 H30 N2 O6 |
c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCC([C@H](Cc2ccccc2)NC(=O)c3ccccc3)(O)O |
Bound ligand |
NON-POLYMER |
490.548 |
36 |
2.3009 |
5 |
5 |
14 |
3 |
209.1620046 |
135.96 |
Ki |
830 |
18100 |
Kinetics |
25 |
6.8 |
-17270 |
-21.8072 |
3BKK
|
None
|
-1.742 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.17 |
0.20199999999999999 |
0.251 |
MONOMERIC (AUTHOR) |
18457420
|
Glutamate receptor 2 |
L138T |
YES |
A |
4.04713 |
No reference PDB |
No reference PDB |
No reference PDB |
KAI " |
3-(CARBOXYMETHYL)-4-ISOPROPENYLPROLINE |
C10 H15 N O4 |
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
213.23 |
15 |
0.326 |
3 |
3 |
4 |
1 |
87.7896697598 |
86.63 |
KD |
1940 |
160 |
Competition |
NR |
7.3 |
1780 |
12.1250 |
None
|
1P1N
|
NA |
Not in interface |
P19491
|
RATTUS NORVEGICUS |
MEMBRANE PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.235 |
0.252 |
DIMERIC (AUTHOR) |
12730367
|
Angiotensin-converting enzyme, somatic isoform |
D453E |
NO |
A |
5.78444 |
25.8% |
alpha helix |
unsaturated |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
618 |
Kinetics |
25 |
6.8 |
61 |
1.0987 |
3BKL
|
None
|
-0.566 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
E376D |
NO |
A |
5.955030000000001 |
32.3% |
alpha helix |
saturated |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
2330 |
Kinetics |
25 |
6.8 |
-1651 |
-3.4315 |
3BKL
|
None
|
-0.655 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
E403R |
NO |
A |
7.2218100000000005 |
46.2% |
bend |
saturated |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
240 |
Kinetics |
25 |
6.8 |
439 |
2.8292 |
3BKL
|
None
|
0.286 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
F391Y |
YES |
A |
3.34869 |
4.3% |
alpha helix |
no hbonds |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
4750 |
Kinetics |
25 |
6.8 |
-4071 |
-6.9956 |
3BKL
|
None
|
-1.921 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
S516N |
NO |
A |
5.69991 |
7.3% |
alpha helix |
no hbonds |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
497 |
Kinetics |
25 |
6.8 |
182 |
1.3662 |
3BKL
|
None
|
-0.857 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
T282S |
YES |
A |
4.1024400000000005 |
1.7% |
loop or irregular |
no hbonds |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
920 |
Kinetics |
25 |
6.8 |
-241 |
-1.3549 |
3BKL
|
None
|
-1.479 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V379S |
YES |
A |
4.05374 |
21.5% |
alpha helix |
no hbonds |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
64 |
Kinetics |
25 |
6.8 |
615 |
10.6094 |
3BKL
|
None
|
-2.367 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V379S/V380T |
YES |
A |
4.05374 |
nan |
nan |
nan |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
870 |
Kinetics |
25 |
6.8 |
-191 |
-1.2813 |
3BKL
|
None
|
NA |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V380T |
YES |
A |
4.62153 |
16.5% |
alpha helix |
no hbonds |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
2650 |
Kinetics |
25 |
6.8 |
-1971 |
-3.9028 |
3BKL
|
None
|
-1.904 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
Angiotensin-converting enzyme, somatic isoform |
V518T |
YES |
A |
3.5857300000000003 |
7.4% |
loop or irregular |
no hbonds |
KAW " |
N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}- L-tryptophan |
C30 H31 N3 O6 |
c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4 |
Bound ligand |
NON-POLYMER |
529.584 |
39 |
2.3003 |
5 |
6 |
14 |
4 |
225.052829552 |
151.75 |
Ki |
679 |
9740 |
Kinetics |
25 |
6.8 |
-9061 |
-14.3446 |
3BKL
|
None
|
-1.685 |
Not in interface |
P12821
|
HOMO SAPIENS |
HYDROLASE |
X-RAY DIFFRACTION |
2.18 |
0.2 |
0.24 |
MONOMERIC (AUTHOR) |
18457420
|
HIV-1 protease subtype B |
V82A |
YES |
A |
3.28459 |
49.8% |
bend |
no hbonds |
KI2 " |
3-benzyloxycarbonylamino-2-hydroxy-4-phenyl-butyric acid |
C18 H19 N O5 |
c1ccc(cc1)C[C@@H]([C@H](C(=O)O)O)NC(=O)OCc2ccccc2 |
Bound ligand |
NON-POLYMER |
329.347 |
24 |
1.8177 |
4 |
3 |
9 |
2 |
139.25306913 |
95.86 |
Ki |
0.180 |
0.110 |
Kinetic |
NR |
NR |
0.070 |
1.6364 |
1NH0
|
None
|
-1.157 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.03 |
0.13 |
0.165 |
TETRAMERIC (AUTHOR) |
15056001
|
Aldose reductase |
T113A |
YES |
A |
2.97327 |
0% |
loop or irregular |
no hbonds |
LDT " |
IDD594 |
C16 H12 Br F2 N O3 S |
c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.237 |
24 |
3.5041 |
3 |
2 |
7 |
2 |
150.124827707 |
58.56 |
KD |
93.050 |
703 |
ITC |
25 |
8 |
-609.950 |
-7.5551 |
1US0
|
3LQL
|
-0.712 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.66 |
0.0936 |
0.1032 |
MONOMERIC (AUTHOR) |
21185307
|
Aldose reductase |
T113C |
YES |
A |
2.97327 |
0% |
loop or irregular |
no hbonds |
LDT " |
IDD594 |
C16 H12 Br F2 N O3 S |
c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.237 |
24 |
3.5041 |
3 |
2 |
7 |
2 |
150.124827707 |
58.56 |
KD |
93.050 |
7.120 |
ITC |
25 |
8 |
85.930 |
13.0688 |
1US0
|
3LBO
|
-0.482 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.66 |
0.0936 |
0.1032 |
MONOMERIC (AUTHOR) |
21185307
|
Aldose reductase |
T113S |
YES |
A |
2.97327 |
0% |
loop or irregular |
no hbonds |
LDT " |
IDD594 |
C16 H12 Br F2 N O3 S |
c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.237 |
24 |
3.5041 |
3 |
2 |
7 |
2 |
150.124827707 |
58.56 |
KD |
93.050 |
498 |
ITC |
25 |
8 |
-404.950 |
-5.3520 |
1US0
|
3LD5
|
-1.507 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.66 |
0.0936 |
0.1032 |
MONOMERIC (AUTHOR) |
21185307
|
Aldose reductase |
T113V |
YES |
A |
2.97327 |
0% |
loop or irregular |
no hbonds |
LDT " |
IDD594 |
C16 H12 Br F2 N O3 S |
c1cc(c(cc1F)OCC(=O)O)C(=S)NCc2ccc(cc2F)Br |
Bound ligand |
NON-POLYMER |
416.237 |
24 |
3.5041 |
3 |
2 |
7 |
2 |
150.124827707 |
58.56 |
KD |
93.050 |
339 |
ITC |
25 |
8 |
-245.950 |
-3.6432 |
1US0
|
3LZ5
|
0.075 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
0.66 |
0.0936 |
0.1032 |
MONOMERIC (AUTHOR) |
21185307
|
Dodecin |
E45A |
YES |
A |
3.35322 |
40.8% |
extended strand |
unsaturated |
LFN " |
Lumiflavin |
C13 H12 N4 O2 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C |
Bound ligand |
NON-POLYMER |
256.26 |
19 |
0.25654 |
5 |
1 |
0 |
3 |
107.655620691 |
80.64 |
KD |
17.570 |
9.930 |
Fluorescence |
NR |
7.5 |
7.640 |
1.7694 |
2CCC
|
None
|
-1.434 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.184 |
0.20199999999999999 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
Q55A |
YES |
A |
2.7529 |
36.9% |
extended strand |
unsaturated |
LFN " |
Lumiflavin |
C13 H12 N4 O2 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C |
Bound ligand |
NON-POLYMER |
256.26 |
19 |
0.25654 |
5 |
1 |
0 |
3 |
107.655620691 |
80.64 |
KD |
17.570 |
3.10 |
Fluorescence |
NR |
7.5 |
14.470 |
5.6677 |
2CCC
|
None
|
-0.606 |
-0.145 |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.184 |
0.20199999999999999 |
DODECAMERIC (AUTHOR) |
16460756
|
protease |
I50V/V84I |
YES |
A |
3.32295 |
nan |
nan |
nan |
LLG " |
2-aminoethyl naphthalen-1-ylacetate |
C14 H15 N O2 |
c1ccc2c(c1)cccc2CC(=O)OCCN |
Bound ligand |
NON-POLYMER |
229.274 |
17 |
1.8842 |
3 |
1 |
5 |
2 |
100.187794135 |
52.32 |
Ki |
4500 |
41000 |
Kinetics |
NR |
5.5 |
-36500 |
-9.1111 |
3BC4
|
None
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.82 |
0.187 |
0.24100000000000002 |
DIMERIC (AUTHOR) |
18720485
|
protease |
I84V |
YES |
A |
3.8680199999999996 |
No reference PDB |
No reference PDB |
No reference PDB |
LLG " |
2-aminoethyl naphthalen-1-ylacetate |
C14 H15 N O2 |
c1ccc2c(c1)cccc2CC(=O)OCCN |
Bound ligand |
NON-POLYMER |
229.274 |
17 |
1.8842 |
3 |
1 |
5 |
2 |
100.187794135 |
52.32 |
Ki |
20000 |
4500 |
Kinetics |
NR |
5.5 |
15500 |
4.4444 |
None
|
3BC4
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.82 |
0.187 |
0.24100000000000002 |
DIMERIC (AUTHOR) |
18720485
|
Dodecin |
E45A |
YES |
A |
3.56851 |
43.8% |
extended strand |
unsaturated |
LUM " |
Lumichrome |
C12 H10 N4 O2 |
Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
242.233 |
18 |
-0.18736 |
4 |
2 |
0 |
3 |
100.726252536 |
91.5 |
KD |
9.880 |
11.130 |
Fluorescence |
NR |
7.5 |
-1.250 |
-1.1265 |
2CC7
|
None
|
-1.242 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.184 |
0.21899999999999997 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45F |
YES |
A |
3.56851 |
43.8% |
extended strand |
unsaturated |
LUM " |
Lumichrome |
C12 H10 N4 O2 |
Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
242.233 |
18 |
-0.18736 |
4 |
2 |
0 |
3 |
100.726252536 |
91.5 |
KD |
9.880 |
23 |
Fluorescence |
NR |
7.5 |
-13.120 |
-2.3279 |
2CC7
|
None
|
-1.04 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.184 |
0.21899999999999997 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45H |
YES |
A |
3.56851 |
43.8% |
extended strand |
unsaturated |
LUM " |
Lumichrome |
C12 H10 N4 O2 |
Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
242.233 |
18 |
-0.18736 |
4 |
2 |
0 |
3 |
100.726252536 |
91.5 |
KD |
9.880 |
4.60 |
Fluorescence |
NR |
7.5 |
5.280 |
2.1478 |
2CC7
|
None
|
-1.056 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.184 |
0.21899999999999997 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45N |
YES |
A |
3.56851 |
43.8% |
extended strand |
unsaturated |
LUM " |
Lumichrome |
C12 H10 N4 O2 |
Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
242.233 |
18 |
-0.18736 |
4 |
2 |
0 |
3 |
100.726252536 |
91.5 |
KD |
9.880 |
8.70 |
Fluorescence |
NR |
7.5 |
1.180 |
1.1356 |
2CC7
|
None
|
-0.936 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.184 |
0.21899999999999997 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45Q |
YES |
A |
3.56851 |
43.8% |
extended strand |
unsaturated |
LUM " |
Lumichrome |
C12 H10 N4 O2 |
Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
242.233 |
18 |
-0.18736 |
4 |
2 |
0 |
3 |
100.726252536 |
91.5 |
KD |
9.880 |
3.30 |
Fluorescence |
NR |
7.5 |
6.580 |
2.9939 |
2CC7
|
None
|
-0.7 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.184 |
0.21899999999999997 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
Q55A |
YES |
A |
2.69414 |
35% |
extended strand |
no hbonds |
LUM " |
Lumichrome |
C12 H10 N4 O2 |
Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
242.233 |
18 |
-0.18736 |
4 |
2 |
0 |
3 |
100.726252536 |
91.5 |
KD |
9.880 |
237.30 |
Fluorescence |
NR |
7.5 |
-227.420 |
-24.0182 |
2CC7
|
None
|
-0.618 |
-0.163 |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.8 |
0.184 |
0.21899999999999997 |
DODECAMERIC (AUTHOR) |
16460756
|
Phenylethanolamine N-methyltransferase |
D267A |
YES |
A |
2.82369 |
1.8% |
residue in isolated beta-bridge |
unsaturated |
LY1 " |
8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine |
C10 H11 Cl2 N |
c1cc(c(c2c1CCCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
216.107 |
13 |
2.8773 |
1 |
1 |
0 |
2 |
88.0417350609 |
12.03 |
Ki |
4.40 |
590 |
Kinetic |
30 |
8 |
-585.60 |
-134.0909 |
1N7I
|
None
|
-1.059 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.8 |
0.22699999999999998 |
0.281 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
E219A |
YES |
A |
3.7745 |
1.1% |
loop or irregular |
no hbonds |
LY1 " |
8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine |
C10 H11 Cl2 N |
c1cc(c(c2c1CCCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
216.107 |
13 |
2.8773 |
1 |
1 |
0 |
2 |
88.0417350609 |
12.03 |
Ki |
4.40 |
3120 |
Kinetic |
30 |
8 |
-3115.60 |
-709.0909 |
1N7I
|
None
|
-2.927 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.8 |
0.22699999999999998 |
0.281 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
3.53617 |
1.8% |
alpha helix |
unsaturated |
LY1 " |
8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine |
C10 H11 Cl2 N |
c1cc(c(c2c1CCCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
216.107 |
13 |
2.8773 |
1 |
1 |
0 |
2 |
88.0417350609 |
12.03 |
Ki |
4.40 |
90.60 |
Kinetic |
30 |
8 |
-86.20 |
-20.5909 |
1N7I
|
None
|
-0.688 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.8 |
0.22699999999999998 |
0.281 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
V53A |
YES |
A |
3.24064 |
0.1% |
alpha helix |
no hbonds |
LY1 " |
8,9-dichloro-2,3,4,5-tetrahydro-1h-benzo[c]azepine |
C10 H11 Cl2 N |
c1cc(c(c2c1CCCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
216.107 |
13 |
2.8773 |
1 |
1 |
0 |
2 |
88.0417350609 |
12.03 |
Ki |
4.40 |
22.50 |
Kinetic |
30 |
8 |
-18.10 |
-5.1136 |
1N7I
|
None
|
-2.191 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.8 |
0.22699999999999998 |
0.281 |
MONOMERIC (AUTHOR) |
16279783
|
Homocitrate synthase, mitochondrial |
D123N |
YES |
A |
2.5037599999999998 |
0% |
extended strand |
no hbonds |
LYS " |
Lysine |
C6 H15 N2 O2 |
C(CC[NH3+])C[C@@H](C(=O)O)N |
Amino Acid |
L-PEPTIDE LINKING |
147.195 |
10 |
-1.1895 |
2 |
3 |
5 |
0 |
60.1994988461 |
90.96 |
Ki |
3560 |
>100000000 |
Kinetic |
RT |
7.5 |
-99996440 |
-28089.8876 |
3MI3
|
None
|
-1.31 |
Not in interface |
Q9Y823
|
SCHIZOSACCHAROMYCES POMBE |
AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH |
X-RAY DIFFRACTION |
2.38 |
0.17 |
0.203 |
DIMERIC (AUTHOR) |
20089861
|
Homocitrate synthase, mitochondrial |
E222Q |
YES |
A |
3.11663 |
1.4% |
extended strand |
unsaturated |
LYS " |
Lysine |
C6 H15 N2 O2 |
C(CC[NH3+])C[C@@H](C(=O)O)N |
Amino Acid |
L-PEPTIDE LINKING |
147.195 |
10 |
-1.1895 |
2 |
3 |
5 |
0 |
60.1994988461 |
90.96 |
Ki |
3560 |
44400000 |
Kinetic |
RT |
7.5 |
-44396440 |
-12471.9101 |
3MI3
|
None
|
-1.266 |
Not in interface |
Q9Y823
|
SCHIZOSACCHAROMYCES POMBE |
AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH |
X-RAY DIFFRACTION |
2.38 |
0.17 |
0.203 |
DIMERIC (AUTHOR) |
20089861
|
Homocitrate synthase, mitochondrial |
Q364R |
YES |
A |
4.6634 |
1.6% |
alpha helix |
no hbonds |
LYS " |
Lysine |
C6 H15 N2 O2 |
C(CC[NH3+])C[C@@H](C(=O)O)N |
Amino Acid |
L-PEPTIDE LINKING |
147.195 |
10 |
-1.1895 |
2 |
3 |
5 |
0 |
60.1994988461 |
90.96 |
Ki |
3560 |
921000 |
Kinetic |
RT |
7.5 |
-917440 |
-258.7079 |
3MI3
|
None
|
-0.636 |
Not in interface |
Q9Y823
|
SCHIZOSACCHAROMYCES POMBE |
AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH |
X-RAY DIFFRACTION |
2.38 |
0.17 |
0.203 |
DIMERIC (AUTHOR) |
20089861
|
Homocitrate synthase, mitochondrial |
R288K |
NO |
A |
6.928789999999999 |
15.7% |
alpha helix |
no hbonds |
LYS " |
Lysine |
C6 H15 N2 O2 |
C(CC[NH3+])C[C@@H](C(=O)O)N |
Amino Acid |
L-PEPTIDE LINKING |
147.195 |
10 |
-1.1895 |
2 |
3 |
5 |
0 |
60.1994988461 |
90.96 |
Ki |
3560 |
558000 |
Kinetic |
RT |
7.5 |
-554440 |
-156.7416 |
3MI3
|
None
|
-1.346 |
Not in interface |
Q9Y823
|
SCHIZOSACCHAROMYCES POMBE |
AMINO-ACID BIOSYNTHESIS, LYSINE BIOSYNTH |
X-RAY DIFFRACTION |
2.38 |
0.17 |
0.203 |
DIMERIC (AUTHOR) |
20089861
|
Maltose-binding periplasmic protein |
M321A/Q325A |
NO |
A |
14.4966 |
No reference PDB |
No reference PDB |
No reference PDB |
MAL " |
MALTOSE |
C12 H22 O11 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
Saccharide |
D-SACCHARIDE |
342.296 |
23 |
-5.3972 |
11 |
8 |
4 |
2 |
130.436457685 |
189.53 |
KD |
1200 |
70 |
Fluorescence Quenching |
NR |
7.5 |
1130 |
17.1429 |
None
|
1NL5
|
NA |
Not in interface |
P0AEX9
|
ESCHERICHIA COLI |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.252 |
0.29 |
MONOMERIC (AUTHOR) |
12794084
|
Beta-amylase |
T342S |
YES |
A |
2.59528 |
No reference PDB |
No reference PDB |
No reference PDB |
MAL " |
MALTOSE |
C12 H22 O11 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
Saccharide |
D-SACCHARIDE |
342.296 |
23 |
-5.3972 |
11 |
8 |
4 |
2 |
130.436457685 |
189.53 |
KD |
8440000 |
3050000 |
Fluorescence |
37 |
5.4 |
5390000 |
2.7672 |
None
|
1WDR
|
NA |
Not in interface |
P10538
|
GLYCINE MAX |
HYDROLASE |
X-RAY DIFFRACTION |
1.35 |
0.115 |
0.168 |
MONOMERIC (AUTHOR) |
15794648
|
Beta-amylase |
T342V |
YES |
A |
2.82004 |
No reference PDB |
No reference PDB |
No reference PDB |
MAL " |
MALTOSE |
C12 H22 O11 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O |
Saccharide |
D-SACCHARIDE |
342.296 |
23 |
-5.3972 |
11 |
8 |
4 |
2 |
130.436457685 |
189.53 |
KD |
8440000 |
10450000 |
Fluorescence |
37 |
5.4 |
-2010000 |
-1.2382 |
None
|
1WDQ
|
NA |
Not in interface |
P10538
|
GLYCINE MAX |
HYDROLASE |
X-RAY DIFFRACTION |
1.28 |
0.135 |
0.174 |
MONOMERIC (AUTHOR) |
15794648
|
Xanthan lyase |
R612A |
YES |
A |
3.26937 |
21% |
loop or irregular |
no hbonds |
MAN " |
ALPHA-D-MANNOSE |
C6 H12 O6 |
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O |
Saccharide |
D-SACCHARIDE |
180.156 |
12 |
-3.2214 |
6 |
5 |
1 |
1 |
68.6428444368 |
110.38 |
KD |
837000000 |
410000000 |
Fluorescence |
NR |
5.5 |
427000000 |
2.0415 |
2E22
|
None
|
-1.066 |
Not in interface |
Q9AQS0
|
BACILLUS SP. |
LYASE |
X-RAY DIFFRACTION |
2.4 |
0.165 |
0.21 |
MONOMERIC (AUTHOR) |
17223699
|
FUCOSE-BINDING LECTIN PA-IIL |
G24N |
YES |
C |
3.82255 |
No reference PDB |
No reference PDB |
No reference PDB |
MFU " |
ALPHA-L-METHYL-FUCOSE |
C7 H14 O5 |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O |
Saccharide |
L-SACCHARIDE |
178.183 |
12 |
-1.5397 |
5 |
3 |
1 |
1 |
70.5328642763 |
79.15 |
KD |
430 |
190 |
ITC |
25 |
7.5 |
240 |
2.2632 |
None
|
2JDU
|
NA |
Not in interface |
Q9HYN5
|
PSEUDOMONAS AERUGINOSA |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.5 |
0.149 |
0.193 |
TETRAMERIC (AUTHOR) |
17540045
|
FUCOSE-BINDING LECTIN PA-IIL |
S22A |
YES |
C |
3.3798 |
No reference PDB |
No reference PDB |
No reference PDB |
MFU " |
ALPHA-L-METHYL-FUCOSE |
C7 H14 O5 |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O |
Saccharide |
L-SACCHARIDE |
178.183 |
12 |
-1.5397 |
5 |
3 |
1 |
1 |
70.5328642763 |
79.15 |
KD |
430 |
3960 |
ITC |
25 |
7.5 |
-3530 |
-9.2093 |
None
|
2JDM
|
NA |
Not in interface |
Q9HYN5
|
PSEUDOMONAS AERUGINOSA |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.174 |
0.223 |
TETRAMERIC (AUTHOR) |
17540045
|
FUCOSE-BINDING LECTIN PA-IIL |
S23A |
YES |
C |
2.81219 |
No reference PDB |
No reference PDB |
No reference PDB |
MFU " |
ALPHA-L-METHYL-FUCOSE |
C7 H14 O5 |
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O |
Saccharide |
L-SACCHARIDE |
178.183 |
12 |
-1.5397 |
5 |
3 |
1 |
1 |
70.5328642763 |
79.15 |
KD |
430 |
250 |
ITC |
25 |
7.5 |
180 |
1.720 |
None
|
2JDP
|
NA |
Not in interface |
Q9HYN5
|
PSEUDOMONAS AERUGINOSA |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.3 |
0.16899999999999998 |
0.19699999999999998 |
TETRAMERIC (AUTHOR) |
17540045
|
POLYMERASE BASIC PROTEIN 2 |
E361A |
YES |
A |
2.55262 |
0.1% |
extended strand |
no hbonds |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
>1500000 |
SPR |
25 |
7.4 |
-1323000 |
-8.4746 |
2VQZ
|
None
|
-1.545 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
POLYMERASE BASIC PROTEIN 2 |
F323A |
YES |
A |
3.4609699999999997 |
17.9% |
extended strand |
no hbonds |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
285000 |
SPR |
25 |
7.4 |
-108000 |
-1.6102 |
2VQZ
|
None
|
-2.141 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
POLYMERASE BASIC PROTEIN 2 |
F325A |
YES |
A |
3.9785 |
1.7% |
extended strand |
no hbonds |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
418000 |
SPR |
25 |
7.4 |
-241000 |
-2.3616 |
2VQZ
|
None
|
-2.091 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
POLYMERASE BASIC PROTEIN 2 |
F404A |
YES |
A |
3.3626199999999997 |
0% |
h-bonded turn |
unsaturated |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
1277000 |
SPR |
25 |
7.4 |
-1100000 |
-7.2147 |
2VQZ
|
None
|
-0.879 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
POLYMERASE BASIC PROTEIN 2 |
H357A |
YES |
A |
2.40238 |
4.4% |
extended strand |
saturated |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
831000 |
SPR |
25 |
7.4 |
-654000 |
-4.6949 |
2VQZ
|
None
|
-1.227 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
POLYMERASE BASIC PROTEIN 2 |
H357W |
YES |
A |
2.40238 |
4.4% |
extended strand |
saturated |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
24000 |
SPR |
25 |
7.4 |
153000 |
7.3750 |
2VQZ
|
None
|
-0.01 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
POLYMERASE BASIC PROTEIN 2 |
K376A |
YES |
A |
3.00369 |
0% |
extended strand |
no hbonds |
MGT " |
7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE |
C11 H20 N5 O14 P3 |
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
539.223 |
33 |
-3.1261 |
14 |
8 |
8 |
3 |
183.303127167 |
287.76 |
KD |
177000 |
>1500000 |
SPR |
25 |
7.4 |
-1323000 |
-8.4746 |
2VQZ
|
None
|
-2.109 |
Not in interface |
P31345
|
INFLUENZA A VIRUS |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.3 |
0.18600000000000003 |
0.235 |
PENTAMERIC (AUTHOR) |
18454157
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
D110A |
YES |
A |
2.62624 |
0% |
loop or irregular |
unsaturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
3200 |
Kinetic |
NR |
NR |
-2950 |
-12.80 |
1IYK
|
None
|
-0.589 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
D112A |
YES |
A |
3.23189 |
70.3% |
h-bonded turn |
saturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
10600 |
Kinetic |
NR |
NR |
-10350 |
-42.40 |
1IYK
|
None
|
0.041 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
D412A |
YES |
A |
2.89263 |
49.8% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
21800 |
Kinetic |
NR |
NR |
-21550 |
-87.20 |
1IYK
|
None
|
-0.06 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
F115A |
YES |
A |
4.00208 |
0% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
>50000 |
Kinetic |
NR |
NR |
-49750 |
-200 |
1IYK
|
None
|
-2.91 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
F117A |
YES |
A |
3.48584 |
1.4% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
>50000 |
Kinetic |
NR |
NR |
-49750 |
-200 |
1IYK
|
None
|
-1.873 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
F240A |
YES |
A |
3.04243 |
0% |
loop or irregular |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
>50000 |
Kinetic |
NR |
NR |
-49750 |
-200 |
1IYK
|
None
|
-2.415 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
F339A |
YES |
A |
3.72555 |
0.3% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
1800 |
Kinetic |
NR |
NR |
-1550 |
-7.20 |
1IYK
|
None
|
-2.941 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
G413A |
YES |
A |
3.06534 |
19.8% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
180 |
Kinetic |
NR |
NR |
70 |
1.3889 |
1IYK
|
None
|
-0.093 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
H227A |
YES |
A |
2.76693 |
0.2% |
extended strand |
saturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
7400 |
Kinetic |
NR |
NR |
-7150 |
-29.60 |
1IYK
|
None
|
-1.889 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
I111A |
YES |
A |
4.43701 |
77.2% |
h-bonded turn |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
350 |
Kinetic |
NR |
NR |
-100 |
-1.40 |
1IYK
|
None
|
-0.073 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
I352A |
NO |
A |
6.32001 |
0% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
1800 |
Kinetic |
NR |
NR |
-1550 |
-7.20 |
1IYK
|
None
|
-3.055 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
L350V |
NO |
A |
7.17342 |
0% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
200 |
Kinetic |
NR |
NR |
50 |
1.250 |
1IYK
|
None
|
-1.333 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
L451A |
YES |
A |
2.58386 |
8.6% |
loop or irregular |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
250 |
Kinetic |
NR |
NR |
0 |
1 |
1IYK
|
None
|
-0.661 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
L451Q |
YES |
A |
2.58386 |
8.6% |
loop or irregular |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
650 |
Kinetic |
NR |
NR |
-400 |
-2.60 |
1IYK
|
None
|
-0.753 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
N175A |
YES |
A |
3.3198 |
21.1% |
extended strand |
unsaturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
2700 |
Kinetic |
NR |
NR |
-2450 |
-10.80 |
1IYK
|
None
|
-0.937 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
P229A |
YES |
A |
3.7431 |
0% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
300 |
Kinetic |
NR |
NR |
-50 |
-1.20 |
1IYK
|
None
|
-2.08 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
S241A |
YES |
A |
4.21256 |
7.1% |
bend |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
770 |
Kinetic |
NR |
NR |
-520 |
-3.080 |
1IYK
|
None
|
-0.598 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
T114A |
YES |
A |
4.482880000000001 |
39.1% |
loop or irregular |
saturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
80 |
Kinetic |
NR |
NR |
170 |
3.1250 |
1IYK
|
None
|
-1.262 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
T211A |
YES |
A |
3.08914 |
1.9% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
270 |
Kinetic |
NR |
NR |
-20 |
-1.080 |
1IYK
|
None
|
-0.557 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
V108A |
YES |
A |
3.37754 |
6% |
loop or irregular |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
150 |
Kinetic |
NR |
NR |
100 |
1.6667 |
1IYK
|
None
|
-1.469 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
W232A |
NO |
A |
5.32754 |
0.9% |
alpha helix |
saturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
840 |
Kinetic |
NR |
NR |
-590 |
-3.360 |
1IYK
|
None
|
-3.253 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
Y107A |
YES |
A |
4.65076 |
0.9% |
loop or irregular |
saturated |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
2000 |
Kinetic |
NR |
NR |
-1750 |
-8 |
1IYK
|
None
|
-2.367 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
Y119A |
YES |
A |
3.6976199999999997 |
0.5% |
loop or irregular |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
1500 |
Kinetic |
NR |
NR |
-1250 |
-6 |
1IYK
|
None
|
-0.528 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
Y225A |
YES |
A |
3.4500300000000004 |
3.7% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
>50000 |
Kinetic |
NR |
NR |
-49750 |
-200 |
1IYK
|
None
|
-3.474 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
Y256A |
YES |
A |
3.6004400000000003 |
10.7% |
alpha helix |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
>50000 |
Kinetic |
NR |
NR |
-49750 |
-200 |
1IYK
|
None
|
-2.874 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
MYRISTOYL-COA:PROTEIN N-MYRISTOYLTRANSFERASE |
Y354A |
NO |
A |
5.80371 |
9% |
extended strand |
no hbonds |
MIM " |
[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-IMIDAZOLYL- BUTYL]PHENYL]ACETYL]-SERYL]-LYSINYL]-AMINE |
C33 H52 N6 O4 |
Cc1nccn1CCCCc2ccc(cc2)CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3 |
Bound ligand |
NON-POLYMER |
596.804 |
43 |
2.93442 |
7 |
5 |
22 |
3 |
256.148334106 |
151.37 |
Ki |
250 |
2200 |
Kinetic |
NR |
NR |
-1950 |
-8.80 |
1IYK
|
None
|
-2.622 |
Not in interface |
P30418
|
CANDIDA ALBICANS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.3 |
0.192 |
0.244 |
MONOMERIC (AUTHOR) |
12401496
|
HIV-1 Subtype B Protease |
D30N |
YES |
A |
3.70143 |
36.1% |
bend |
saturated |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
9.40 |
Kinetic |
37 |
4.7 |
-7.60 |
-5.2222 |
2BPX
|
None
|
-0.284 |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N |
YES |
A |
3.92294 |
37.7% |
bend |
unsaturated |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
10.40 |
Kinetic |
37 |
4.7 |
-7.10 |
-3.1515 |
2R5P
|
None
|
-0.287 |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/L90M |
YES |
A |
3.70143 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
10 |
Kinetic |
37 |
4.7 |
-8.20 |
-5.5556 |
2BPX
|
None
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N/L90M |
YES |
A |
3.92294 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
4.80 |
Kinetic |
37 |
4.7 |
-1.50 |
-1.4545 |
2R5P
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/N88D |
YES |
A |
3.70143 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
6.90 |
Kinetic |
37 |
4.7 |
-5.10 |
-3.8333 |
2BPX
|
None
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N/N88D |
YES |
A |
3.92294 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
5.80 |
Kinetic |
37 |
4.7 |
-2.50 |
-1.7576 |
2R5P
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
D30N/N88D/L90M |
YES |
A |
3.70143 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
5 |
Kinetic |
37 |
4.7 |
-3.20 |
-2.7778 |
2BPX
|
None
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
D30N/N88D/L90M |
YES |
A |
3.92294 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
8.10 |
Kinetic |
37 |
4.7 |
-4.80 |
-2.4545 |
2R5P
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
protease RETROPEPSIN |
L90M |
NO |
A |
9.308639999999999 |
6.1% |
alpha helix |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
0.540 |
0.0860 |
Kinetics |
NR |
5 |
0.4540 |
6.2791 |
1SDT
|
1SDU
|
-1.438 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.3 |
0.155 |
0.19 |
DIMERIC (AUTHOR) |
15066177
|
HIV-1 Subtype B Protease |
L90M |
NO |
A |
9.59637 |
5.1% |
alpha helix |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
5 |
Kinetic |
37 |
4.7 |
-3.20 |
-2.7778 |
2BPX
|
None
|
-1.558 |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
L90M |
NO |
A |
9.60736 |
4.7% |
alpha helix |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
4.60 |
Kinetic |
37 |
4.7 |
-1.30 |
-1.3939 |
2R5P
|
None
|
-1.618 |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 protease (subtype B) |
M46I |
NO |
A |
7.376339999999999 |
58.4% |
extended strand |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
4235 |
2914 |
kinetic |
37 |
4.7 |
1321 |
1.4533 |
1SGU
|
None
|
-0.073 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.22 |
0.264 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 Subtype B Protease |
N88D |
NO |
A |
7.878260000000001 |
44% |
alpha helix |
unsaturated |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
9.90 |
Kinetic |
37 |
4.7 |
-8.10 |
-5.50 |
2BPX
|
None
|
-1.717 |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
N88D |
NO |
A |
8.09211 |
33.4% |
alpha helix |
saturated |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
24 |
Kinetic |
37 |
4.7 |
-20.70 |
-7.2727 |
2R5P
|
None
|
-1.989 |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype B Protease |
N88D/L90M |
NO |
A |
7.878260000000001 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
1.80 |
17.70 |
Kinetic |
37 |
4.7 |
-15.90 |
-9.8333 |
2BPX
|
None
|
NA |
Not in interface |
P04587
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.8 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 Subtype C Protease |
N88D/L90M |
NO |
A |
8.09211 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
3.30 |
50 |
Kinetic |
37 |
4.7 |
-46.70 |
-15.1515 |
2R5P
|
None
|
NA |
Not in interface |
O12158
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.212 |
0.23800000000000002 |
DIMERIC (AUTHOR) |
18092815
|
HIV-1 protease (subtype B) |
V54I |
NO |
A |
5.70253 |
44.2% |
extended strand |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
4235 |
298 |
kinetic |
37 |
4.7 |
3937 |
14.2114 |
1SGU
|
None
|
0.085 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.22 |
0.264 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I/M46I |
NO |
A |
5.70253 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
4235 |
62 |
kinetic |
37 |
4.7 |
4173 |
68.3065 |
1SGU
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.22 |
0.264 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I/V84I |
YES |
A |
4.34259 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
4235 |
69 |
kinetic |
37 |
4.7 |
4166 |
61.3768 |
1SGU
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.22 |
0.264 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I/V84I/M46I |
YES |
A |
4.34259 |
nan |
nan |
nan |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
4235 |
1963 |
kinetic |
37 |
4.7 |
2272 |
2.1574 |
1SGU
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.22 |
0.264 |
DIMERIC (AUTHOR) |
15379553
|
protease RETROPEPSIN |
V82A |
YES |
A |
3.7822699999999996 |
43.1% |
bend |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
0.540 |
1.810 |
Kinetics |
NR |
5 |
-1.270 |
-3.3519 |
1SDT
|
1SDV
|
-1.278 |
-0.883 |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.3 |
0.155 |
0.19 |
DIMERIC (AUTHOR) |
15066177
|
HIV-1 protease (subtype B) |
V84I |
YES |
A |
4.34259 |
15.4% |
extended strand |
no hbonds |
MK1 " |
Indinavir |
C36 H47 N5 O4 |
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5 |
Bound ligand |
NON-POLYMER |
613.789 |
45 |
2.3906 |
7 |
4 |
14 |
5 |
266.218380791 |
118.03 |
Ki |
4235 |
398 |
kinetic |
37 |
4.7 |
3837 |
10.6407 |
1SGU
|
None
|
-0.635 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.22 |
0.264 |
DIMERIC (AUTHOR) |
15379553
|
FUCOSE-BINDING LECTIN PA-IIL |
G24N |
YES |
A |
3.20024 |
No reference PDB |
No reference PDB |
No reference PDB |
MMA " |
O1-METHYL-MANNOSE |
C7 H14 O6 |
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
194.182 |
13 |
-2.5673 |
6 |
4 |
2 |
1 |
75.3270980285 |
99.38 |
KD |
230 |
42900 |
ITC |
25 |
7.5 |
-42670 |
-186.5217 |
None
|
2JDY
|
NA |
Not in interface |
Q9HYN5
|
PSEUDOMONAS AERUGINOSA |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.142 |
0.17300000000000001 |
TETRAMERIC (AUTHOR) |
17540045
|
FUCOSE-BINDING LECTIN PA-IIL |
S22A |
NO |
A |
33.8716 |
No reference PDB |
No reference PDB |
No reference PDB |
MMA " |
O1-METHYL-MANNOSE |
C7 H14 O6 |
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
194.182 |
13 |
-2.5673 |
6 |
4 |
2 |
1 |
75.3270980285 |
99.38 |
KD |
230 |
2780 |
ITC |
25 |
7.5 |
-2550 |
-12.0870 |
None
|
2JDN
|
NA |
Not in interface |
Q9HYN5
|
PSEUDOMONAS AERUGINOSA |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.3 |
0.138 |
0.155 |
TETRAMERIC (AUTHOR) |
17540045
|
FUCOSE-BINDING LECTIN PA-IIL |
S23A/A22S |
NO |
A |
33.8716 |
nan |
nan |
nan |
MMA " |
O1-METHYL-MANNOSE |
C7 H14 O6 |
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
Saccharide |
SACCHARIDE |
194.182 |
13 |
-2.5673 |
6 |
4 |
2 |
1 |
75.3270980285 |
99.38 |
KD |
2780 |
54000 |
ITC |
25 |
7.5 |
-51220 |
-19.4245 |
2JDN
|
None
|
NA |
Not in interface |
Q9HYN5
|
PSEUDOMONAS AERUGINOSA |
SUGAR BINDING PROTEIN |
X-RAY DIFFRACTION |
1.3 |
0.138 |
0.155 |
TETRAMERIC (AUTHOR) |
17540045
|
THYMIDYLATE SYNTHASE |
E60D |
NO |
A |
7.1546199999999995 |
16.1% |
alpha helix |
unsaturated |
MR2 " |
3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN- 1-ONE |
C24 H15 N O6 |
c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-] |
Bound ligand |
NON-POLYMER |
413.379 |
31 |
4.3721 |
6 |
2 |
3 |
5 |
175.467819695 |
109.9 |
Ki |
1000 |
400 |
Kinetic |
NR |
7.4 |
600 |
2.50 |
1TSM
|
None
|
-0.957 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
3.0 |
0.175 |
0.222 |
DIMERIC (AUTHOR) |
9931028
|
THYMIDYLATE SYNTHASE |
V316A |
NO |
A |
6.19904 |
27.5% |
loop or irregular |
no hbonds |
MR2 " |
3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN- 1-ONE |
C24 H15 N O6 |
c1cc2c(ccc3c2c(c1)C(=O)OC3(c4ccc(cc4)O)c5ccc(cc5)O)[N+](=O)[O-] |
Bound ligand |
NON-POLYMER |
413.379 |
31 |
4.3721 |
6 |
2 |
3 |
5 |
175.467819695 |
109.9 |
Ki |
1000 |
13000 |
Kinetic |
NR |
7.4 |
-12000 |
-13 |
1TSM
|
None
|
-0.91 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
3.0 |
0.175 |
0.222 |
DIMERIC (AUTHOR) |
9931028
|
Dihydrofolate reductase |
E35Q |
YES |
A |
3.14018 |
26.3% |
alpha helix |
unsaturated |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
21 |
1.10 |
Kinetic |
23 |
7.6 |
19.90 |
19.0909 |
3EIG
|
None
|
-0.896 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.7 |
0.174 |
0.223 |
MONOMERIC (AUTHOR) |
19478082
|
Dihydrofolate reductase |
F31R/Q35E |
YES |
A |
3.14018 |
No reference PDB |
No reference PDB |
No reference PDB |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
0.0310 |
21 |
Kinetic |
23 |
7.6 |
-20.9690 |
-677.4194 |
None
|
3EIG
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.7 |
0.174 |
0.223 |
MONOMERIC (AUTHOR) |
19478082
|
DIHYDROFOLATE REDUCTASE |
L22F |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
3.40 |
546 |
Kinetics |
20 |
7.65 |
-542.60 |
-160.5882 |
1U72
|
None
|
-1.552 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22F |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
KD |
1.20 |
8.630 |
Titration of protein fluorescence |
20 |
7.65 |
-7.430 |
-7.1917 |
1U72
|
None
|
-1.552 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22R |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
3.40 |
4570 |
Kinetics |
20 |
7.65 |
-4566.60 |
-1344.1176 |
1U72
|
1U70
|
-0.56 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22R |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
KD |
1.20 |
145 |
Titration of protein fluorescence |
20 |
7.65 |
-143.80 |
-120.8333 |
1U72
|
1U70
|
-0.56 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22W |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
3.40 |
4310 |
Kinetics |
20 |
7.65 |
-4306.60 |
-1267.6471 |
1U72
|
None
|
-1.48 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22W |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
KD |
1.20 |
11.70 |
Titration of protein fluorescence |
20 |
7.65 |
-10.50 |
-9.750 |
1U72
|
None
|
-1.48 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22Y |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
3.40 |
10900 |
Kinetics |
20 |
7.65 |
-10896.60 |
-3205.8824 |
1U72
|
1DLS
|
-1.335 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22Y |
YES |
A |
3.62782 |
6.2% |
loop or irregular |
no hbonds |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
KD |
1.20 |
5.040 |
Titration of protein fluorescence |
20 |
7.65 |
-3.840 |
-4.20 |
1U72
|
1DLS
|
-1.335 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.159 |
0.213 |
MONOMERIC (AUTHOR) |
7890613
|
Dihydrofolate reductase |
R31F |
YES |
A |
3.45385 |
14.9% |
alpha helix |
unsaturated |
MTX " |
METHOTREXATE |
C20 H22 N8 O5 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
Bound ligand |
NON-POLYMER |
454.439 |
33 |
0.1165 |
10 |
5 |
10 |
3 |
187.030801749 |
210.54 |
Ki |
21 |
0.0480 |
Kinetic |
23 |
7.6 |
20.9520 |
437.50 |
3EIG
|
None
|
-0.572 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.7 |
0.174 |
0.223 |
MONOMERIC (AUTHOR) |
19478082
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
3.8001199999999997 |
nan |
nan |
nan |
MU0 " |
(5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROXY-4-{[(2S)- 3-METHYL-2-(2-OXOTETRAHYDROPYRIMIDIN-1(2H)- YL)BUTANOYL]AMINO}-5-PHENYLPENTYL]-2-OXO- 3-PHENYL-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C37 H45 N5 O6 |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4ccccc4)O)N5CCCNC5=O |
Bound ligand |
NON-POLYMER |
655.783 |
48 |
3.6577 |
6 |
4 |
16 |
5 |
281.190950671 |
140.31 |
Ki |
2.040 |
13.90 |
FRET |
30 |
5 |
-11.860 |
-6.8137 |
2Q55
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.175 |
0.235 |
DIMERIC (AUTHOR) |
17696512
|
Protease |
D30N/N88D |
YES |
A |
3.94363 |
nan |
nan |
nan |
MU1 " |
N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3- ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)- 1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE |
C37 H44 N4 O7 |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C |
Bound ligand |
NON-POLYMER |
656.768 |
48 |
3.5811 |
7 |
4 |
18 |
4 |
280.598470255 |
154.14 |
Ki |
0.980 |
1.670 |
FRET |
30 |
5 |
-0.690 |
-1.7041 |
2Q54
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.85 |
0.174 |
0.22399999999999998 |
DIMERIC (AUTHOR) |
17696512
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
3.70856 |
nan |
nan |
nan |
MU1 " |
N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3- ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)- 1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE |
C37 H44 N4 O7 |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C |
Bound ligand |
NON-POLYMER |
656.768 |
48 |
3.5811 |
7 |
4 |
18 |
4 |
280.598470255 |
154.14 |
Ki |
0.980 |
122 |
FRET |
30 |
5 |
-121.020 |
-124.4898 |
2Q54
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.85 |
0.174 |
0.22399999999999998 |
DIMERIC (AUTHOR) |
17696512
|
Protease |
L10I/G48V/I54V/V82A |
YES |
A |
3.05763 |
nan |
nan |
nan |
MU1 " |
N~2~-ACETYL-N-[(1S,3S,4S)-4-({[(5S)-3-(3- ACETYLPHENYL)-2-OXO-1,3-OXAZOLIDIN-5-YL]CARBONYL}AMINO)- 1-BENZYL-3-HYDROXY-5-PHENYLPENTYL]-L-VALINAMIDE |
C37 H44 N4 O7 |
CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C[C@@H]([C@H](Cc2ccccc2)NC(=O)[C@@H]3CN(C(=O)O3)c4cccc(c4)C(=O)C)O)NC(=O)C |
Bound ligand |
NON-POLYMER |
656.768 |
48 |
3.5811 |
7 |
4 |
18 |
4 |
280.598470255 |
154.14 |
Ki |
0.980 |
82.30 |
FRET |
30 |
5 |
-81.320 |
-83.9796 |
2Q54
|
None
|
NA |
Not in interface |
O38710
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.85 |
0.174 |
0.22399999999999998 |
DIMERIC (AUTHOR) |
17696512
|
Protease |
D30N/N88D |
YES |
A |
4.81294 |
nan |
nan |
nan |
MUI " |
(5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C33 H39 N3 O8 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC |
Bound ligand |
NON-POLYMER |
637.743 |
45 |
4.7391 |
8 |
2 |
15 |
4 |
263.350088022 |
142.55 |
Ki |
0.0040 |
0.1790 |
FRET |
30 |
4.7 |
-0.1750 |
-44.750 |
2I0A
|
None
|
NA |
Not in interface |
O38731
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.16 |
0.185 |
DIMERIC (AUTHOR) |
17149864
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
4.06861 |
nan |
nan |
nan |
MUI " |
(5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C33 H39 N3 O8 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC |
Bound ligand |
NON-POLYMER |
637.743 |
45 |
4.7391 |
8 |
2 |
15 |
4 |
263.350088022 |
142.55 |
Ki |
0.0040 |
1.940 |
FRET |
30 |
4.7 |
-1.9360 |
-485 |
2I0A
|
None
|
NA |
Not in interface |
O38731
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.16 |
0.185 |
DIMERIC (AUTHOR) |
17149864
|
Protease |
L10I/G48V/I54V/V82A |
YES |
A |
3.17467 |
nan |
nan |
nan |
MUI " |
(5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C33 H39 N3 O8 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3ccc(cc3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC |
Bound ligand |
NON-POLYMER |
637.743 |
45 |
4.7391 |
8 |
2 |
15 |
4 |
263.350088022 |
142.55 |
Ki |
0.0040 |
0.780 |
FRET |
30 |
4.7 |
-0.7760 |
-195 |
2I0A
|
None
|
NA |
Not in interface |
O38731
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.8 |
0.16 |
0.185 |
DIMERIC (AUTHOR) |
17149864
|
Protease |
D30N/N88D |
YES |
A |
4.86639 |
nan |
nan |
nan |
MUT " |
(5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C33 H39 N3 O8 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC |
Bound ligand |
NON-POLYMER |
637.743 |
45 |
4.7391 |
8 |
2 |
15 |
4 |
263.350088022 |
142.55 |
Ki |
0.0008 |
0.0390 |
FRET |
30 |
4.7 |
-0.0382 |
-48.750 |
2I0D
|
None
|
NA |
Not in interface |
O38731
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21600000000000003 |
DIMERIC (AUTHOR) |
17149864
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
3.96654 |
nan |
nan |
nan |
MUT " |
(5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C33 H39 N3 O8 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC |
Bound ligand |
NON-POLYMER |
637.743 |
45 |
4.7391 |
8 |
2 |
15 |
4 |
263.350088022 |
142.55 |
Ki |
0.0008 |
3.360 |
FRET |
30 |
4.7 |
-3.3592 |
-4200 |
2I0D
|
None
|
NA |
Not in interface |
O38731
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21600000000000003 |
DIMERIC (AUTHOR) |
17149864
|
Protease |
L10I/G48V/I54V/V82A |
YES |
A |
3.03171 |
nan |
nan |
nan |
MUT " |
(5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL- 2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]- 2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE |
C33 H39 N3 O8 S |
CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]2CN(C(=O)O2)c3cccc(c3)C(=O)C)O)S(=O)(=O)c4ccc(cc4)OC |
Bound ligand |
NON-POLYMER |
637.743 |
45 |
4.7391 |
8 |
2 |
15 |
4 |
263.350088022 |
142.55 |
Ki |
0.0008 |
0.160 |
FRET |
30 |
4.7 |
-0.1592 |
-200 |
2I0D
|
None
|
NA |
Not in interface |
O38731
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.95 |
0.166 |
0.21600000000000003 |
DIMERIC (AUTHOR) |
17149864
|
Protease |
D30N/N88D |
YES |
A |
3.2284 |
nan |
nan |
nan |
MUU " |
N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3- METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]- N'-METHYLSUCCINAMIDE |
C26 H35 N3 O6 S |
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O |
Bound ligand |
NON-POLYMER |
517.638 |
36 |
2.7913 |
6 |
3 |
16 |
3 |
212.443012885 |
125.04 |
Ki |
24 |
63 |
FRET |
30 |
4.7 |
-39 |
-2.6250 |
2PSU
|
None
|
NA |
Not in interface |
O38723
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.161 |
0.198 |
DIMERIC (AUTHOR) |
17539822
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
3.94455 |
nan |
nan |
nan |
MUU " |
N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3- METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]- N'-METHYLSUCCINAMIDE |
C26 H35 N3 O6 S |
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O |
Bound ligand |
NON-POLYMER |
517.638 |
36 |
2.7913 |
6 |
3 |
16 |
3 |
212.443012885 |
125.04 |
Ki |
24 |
372 |
FRET |
30 |
4.7 |
-348 |
-15.50 |
2PSU
|
None
|
NA |
Not in interface |
O38723
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.161 |
0.198 |
DIMERIC (AUTHOR) |
17539822
|
Protease |
L10I/G48V/I54V/V82A |
YES |
A |
2.95361 |
nan |
nan |
nan |
MUU " |
N-[(1S,2R)-1-BENZYL-3-{(CYCLOPROPYLMETHYL)[(3- METHOXYPHENYL)SULFONYL]AMINO}-2-HYDROXYPROPYL]- N'-METHYLSUCCINAMIDE |
C26 H35 N3 O6 S |
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3cccc(c3)OC)O |
Bound ligand |
NON-POLYMER |
517.638 |
36 |
2.7913 |
6 |
3 |
16 |
3 |
212.443012885 |
125.04 |
Ki |
24 |
360 |
FRET |
30 |
4.7 |
-336 |
-15 |
2PSU
|
None
|
NA |
Not in interface |
O38723
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.93 |
0.161 |
0.198 |
DIMERIC (AUTHOR) |
17539822
|
Protease |
D30N/N88D |
YES |
A |
3.4620800000000003 |
nan |
nan |
nan |
MUV " |
N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2- FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'- METHYLSUCCINAMIDE |
C23 H31 N3 O6 S |
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O |
Bound ligand |
NON-POLYMER |
477.574 |
33 |
2.3757 |
6 |
3 |
15 |
3 |
193.758854805 |
128.95 |
Ki |
58 |
130 |
FRET |
30 |
4.7 |
-72 |
-2.2414 |
2PSV
|
None
|
NA |
Not in interface |
O38723
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.75 |
0.165 |
0.20800000000000002 |
DIMERIC (AUTHOR) |
17539822
|
Protease |
L10I/A71V/G73S/I84V/L90M |
YES |
A |
4.07314 |
nan |
nan |
nan |
MUV " |
N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2- FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'- METHYLSUCCINAMIDE |
C23 H31 N3 O6 S |
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O |
Bound ligand |
NON-POLYMER |
477.574 |
33 |
2.3757 |
6 |
3 |
15 |
3 |
193.758854805 |
128.95 |
Ki |
58 |
2900 |
FRET |
30 |
4.7 |
-2842 |
-50 |
2PSV
|
None
|
NA |
Not in interface |
O38723
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.75 |
0.165 |
0.20800000000000002 |
DIMERIC (AUTHOR) |
17539822
|
Protease |
L10I/G48V/I54V/V82A |
YES |
A |
3.01648 |
nan |
nan |
nan |
MUV " |
N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2- FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'- METHYLSUCCINAMIDE |
C23 H31 N3 O6 S |
CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC2CC2)S(=O)(=O)c3ccco3)O |
Bound ligand |
NON-POLYMER |
477.574 |
33 |
2.3757 |
6 |
3 |
15 |
3 |
193.758854805 |
128.95 |
Ki |
58 |
1300 |
FRET |
30 |
4.7 |
-1242 |
-22.4138 |
2PSV
|
None
|
NA |
Not in interface |
O38723
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.75 |
0.165 |
0.20800000000000002 |
DIMERIC (AUTHOR) |
17539822
|
DIHYDROFOLATE REDUCTASE |
F22W |
YES |
A |
2.9563200000000003 |
13.1% |
loop or irregular |
no hbonds |
MXA " |
PIRITREXIM |
C17 H19 N5 O2 |
Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC |
Bound ligand |
NON-POLYMER |
325.365 |
24 |
2.10562 |
7 |
2 |
4 |
3 |
139.195746111 |
109.17 |
Ki |
569 |
350 |
Kinetics |
20 |
7.65 |
219 |
1.6257 |
1DLR
|
None
|
-0.372 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
F22Y |
YES |
A |
2.9563200000000003 |
13.1% |
loop or irregular |
no hbonds |
MXA " |
PIRITREXIM |
C17 H19 N5 O2 |
Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC |
Bound ligand |
NON-POLYMER |
325.365 |
24 |
2.10562 |
7 |
2 |
4 |
3 |
139.195746111 |
109.17 |
Ki |
569 |
16400 |
Kinetics |
20 |
7.65 |
-15831 |
-28.8225 |
1DLR
|
None
|
-0.477 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22F |
YES |
A |
2.9563200000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
MXA " |
PIRITREXIM |
C17 H19 N5 O2 |
Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC |
Bound ligand |
NON-POLYMER |
325.365 |
24 |
2.10562 |
7 |
2 |
4 |
3 |
139.195746111 |
109.17 |
Ki |
7.70 |
569 |
Kinetics |
20 |
7.65 |
-561.30 |
-73.8961 |
None
|
1DLR
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
7890613
|
DIHYDROFOLATE REDUCTASE |
L22R |
YES |
A |
3.1631099999999996 |
No reference PDB |
No reference PDB |
No reference PDB |
MXA " |
PIRITREXIM |
C17 H19 N5 O2 |
Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OC |
Bound ligand |
NON-POLYMER |
325.365 |
24 |
2.10562 |
7 |
2 |
4 |
3 |
139.195746111 |
109.17 |
Ki |
7.70 |
3260000 |
Kinetics |
20 |
7.65 |
-3259992.30 |
-423376.6234 |
None
|
1U71
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.21100000000000002 |
0.23600000000000002 |
MONOMERIC (AUTHOR) |
7890613
|
Dihydrofolate reductase |
H30N/F98Y |
YES |
X |
3.26357 |
No reference PDB |
No reference PDB |
No reference PDB |
N22 " |
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]- 6-ethylpyrimidine-2,4-diamine |
C17 H20 N4 O2 |
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC |
Bound ligand |
NON-POLYMER |
312.366 |
23 |
1.8148 |
6 |
2 |
4 |
2 |
135.388485333 |
96.28 |
Ki |
9.90 |
120 |
Kinetic |
25 |
7 |
-110.10 |
-12.1212 |
None
|
3I8A
|
NA |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.41 |
0.20600000000000002 |
0.261 |
MONOMERIC (AUTHOR) |
20026215
|
Dihydrofolate reductase |
N30H |
YES |
X |
4.4705699999999995 |
27.3% |
alpha helix |
no hbonds |
N22 " |
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]- 6-ethylpyrimidine-2,4-diamine |
C17 H20 N4 O2 |
CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC |
Bound ligand |
NON-POLYMER |
312.366 |
23 |
1.8148 |
6 |
2 |
4 |
2 |
135.388485333 |
96.28 |
Ki |
120 |
49 |
Kinetic |
25 |
7 |
71 |
2.4490 |
3I8A
|
None
|
-1.138 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.41 |
0.20600000000000002 |
0.261 |
MONOMERIC (AUTHOR) |
20026215
|
Cytochrome P450 2A6 |
G369S |
YES |
A |
4.90062 |
1.7% |
loop or irregular |
no hbonds |
N4E " |
N-(4-ethoxyphenyl)acetamide |
C10 H13 N O2 |
CCOc1ccc(cc1)NC(=O)C |
Bound ligand |
NON-POLYMER |
179.216 |
13 |
2.0437 |
2 |
1 |
4 |
1 |
77.7161010902 |
38.33 |
KD |
21000 |
63000 |
Optical Titration |
NR |
NR |
-42000 |
-3 |
3EBS
|
None
|
-1.529 |
Not in interface |
P11509
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.15 |
0.21100000000000002 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
18779312
|
Cytochrome P450 2A6 |
S208I |
NO |
A |
6.14928 |
0% |
alpha helix |
saturated |
N4E " |
N-(4-ethoxyphenyl)acetamide |
C10 H13 N O2 |
CCOc1ccc(cc1)NC(=O)C |
Bound ligand |
NON-POLYMER |
179.216 |
13 |
2.0437 |
2 |
1 |
4 |
1 |
77.7161010902 |
38.33 |
KD |
21000 |
13000 |
Optical Titration |
NR |
NR |
8000 |
1.6154 |
3EBS
|
None
|
0.664 |
Not in interface |
P11509
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.15 |
0.21100000000000002 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
18779312
|
Cytochrome P450 2A6 |
S208I/G369S |
YES |
A |
4.90062 |
nan |
nan |
nan |
N4E " |
N-(4-ethoxyphenyl)acetamide |
C10 H13 N O2 |
CCOc1ccc(cc1)NC(=O)C |
Bound ligand |
NON-POLYMER |
179.216 |
13 |
2.0437 |
2 |
1 |
4 |
1 |
77.7161010902 |
38.33 |
KD |
21000 |
103000 |
Optical Titration |
NR |
NR |
-82000 |
-4.9048 |
3EBS
|
None
|
NA |
Not in interface |
P11509
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.15 |
0.21100000000000002 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
18779312
|
Citrate synthase |
H110A/L109R |
YES |
A |
2.7187900000000003 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
5200 |
Fluorescence |
NR |
7.8 |
-4040 |
-4.4828 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
H110A/L109R |
YES |
A |
2.7187900000000003 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
121000 |
Kinetic |
NR |
7.8 |
-119300 |
-71.1765 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
K167A/L109R |
YES |
A |
2.99199 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
4100 |
Fluorescence |
NR |
7.8 |
-2940 |
-3.5345 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
K167A/L109R |
YES |
A |
2.99199 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
630000 |
Kinetic |
NR |
7.8 |
-628300 |
-370.5882 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
N189A/L109R |
YES |
A |
2.94457 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
6900 |
Fluorescence |
NR |
7.8 |
-5740 |
-5.9483 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
N189A/L109R |
YES |
A |
2.94457 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
242000 |
Kinetic |
NR |
7.8 |
-240300 |
-142.3529 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
MONO-ADP-RIBOSYLTRANSFERASE C3 |
Q182A |
NO |
A |
5.55335 |
60.7% |
alpha helix |
unsaturated |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
60000 |
75000 |
SPR |
25 |
7.4 |
-15000 |
-1.250 |
1GZF
|
None
|
-0.03 |
Not in interface |
P15879
|
CLOSTRIDIUM BOTULINUM |
TRANSFERASE |
X-RAY DIFFRACTION |
1.95 |
0.23399999999999999 |
0.27699999999999997 |
MONOMERIC (AUTHOR) |
12029083
|
Citrate synthase |
Q182A/L109R |
YES |
A |
3.11615 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
6100 |
Fluorescence |
NR |
7.8 |
-4940 |
-5.2586 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
Q182A/L109R |
YES |
A |
3.11615 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
18000 |
Kinetic |
NR |
7.8 |
-16300 |
-10.5882 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
MONO-ADP-RIBOSYLTRANSFERASE C3 |
Q212A |
YES |
A |
3.2971699999999995 |
3.1% |
loop or irregular |
saturated |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
60000 |
146000 |
SPR |
25 |
7.4 |
-86000 |
-2.4333 |
1GZF
|
None
|
-1.016 |
Not in interface |
P15879
|
CLOSTRIDIUM BOTULINUM |
TRANSFERASE |
X-RAY DIFFRACTION |
1.95 |
0.23399999999999999 |
0.27699999999999997 |
MONOMERIC (AUTHOR) |
12029083
|
Citrate synthase |
R109L |
YES |
A |
3.5632900000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1600 |
1160 |
Fluorescence |
NR |
7.8 |
440 |
1.3793 |
None
|
1OWB
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
R109L |
YES |
A |
3.5632900000000003 |
No reference PDB |
No reference PDB |
No reference PDB |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
2800 |
1700 |
Kinetic |
NR |
7.8 |
1100 |
1.6471 |
None
|
1OWB
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
R163L/L109R |
YES |
A |
2.9758 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
5810 |
Fluorescence |
NR |
7.8 |
-4650 |
-5.0086 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
R163L/L109R |
YES |
A |
2.9758 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
400000 |
Kinetic |
NR |
7.8 |
-398300 |
-235.2941 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
T111A/L109R |
YES |
A |
2.91965 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
6600 |
Fluorescence |
NR |
7.8 |
-5440 |
-5.6897 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
T111A/L109R |
YES |
A |
2.91965 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
80000 |
Kinetic |
NR |
7.8 |
-78300 |
-47.0588 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
FERREDOXIN-NADP REDUCTASE |
T155G/A160T/L263P/Y303S |
YES |
A |
2.77378 |
No reference PDB |
No reference PDB |
No reference PDB |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
550000 |
1341000 |
Optical Titration |
8 |
25 |
-791000 |
-2.4382 |
None
|
2VZL
|
NA |
Not in interface |
P21890
|
NOSTOC SP. |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.93 |
0.16899999999999998 |
0.195 |
MONOMERIC (AUTHOR) |
19219975
|
Citrate synthase |
T204A/L109R |
YES |
A |
3.5632900000000003 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
10200 |
Fluorescence |
NR |
7.8 |
-9040 |
-8.7931 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
T204A/L109R |
YES |
A |
3.5632900000000003 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
165000 |
Kinetic |
NR |
7.8 |
-163300 |
-97.0588 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
ALCOHOL DEHYDROGENASE |
V292S |
NO |
A |
6.62253 |
No reference PDB |
No reference PDB |
No reference PDB |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
31000 |
1640000 |
Kinetics |
25 |
8 |
-1609000 |
-52.9032 |
None
|
1JU9
|
NA |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.196 |
0.23199999999999998 |
DIMERIC (AUTHOR) |
11601993
|
Citrate synthase |
Y145A/L109R |
YES |
A |
2.63332 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
KD |
1160 |
>100000 |
Fluorescence |
NR |
7.8 |
-98840 |
-86.2069 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
Citrate synthase |
Y145A/L109R |
YES |
A |
2.63332 |
nan |
nan |
nan |
NAD " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-4.2967 |
18 |
7 |
11 |
5 |
245.95421163 |
321.09 |
Ki |
1700 |
790000 |
Kinetic |
NR |
7.8 |
-788300 |
-464.7059 |
1OWB
|
None
|
NA |
Not in interface |
P0ABH7
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.162 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
12824188
|
NAD(P) transhydrogenase |
D135N |
YES |
A |
3.3077 |
1.8% |
loop or irregular |
saturated |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
16000 |
Calorimetry |
20 |
8 |
2000 |
1.1250 |
1L7E
|
None
|
-0.271 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
D135N |
YES |
A |
3.3077 |
1.8% |
loop or irregular |
saturated |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
20000 |
Tryptophan fluorescence |
20 |
NR |
-2000 |
-1.1111 |
1L7E
|
None
|
-0.271 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
Q132N |
YES |
A |
3.18065 |
60.7% |
310 helix |
saturated |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
25000 |
Calorimetry |
20 |
8 |
-7000 |
-1.3889 |
1L7E
|
None
|
-0.109 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
Q132N |
YES |
A |
3.18065 |
60.7% |
310 helix |
saturated |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
20000 |
Tryptophan fluorescence |
20 |
NR |
-2000 |
-1.1111 |
1L7E
|
None
|
-0.109 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
R127A |
YES |
A |
2.89797 |
22.6% |
loop or irregular |
unsaturated |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
700000 |
Calorimetry |
20 |
8 |
-682000 |
-38.8889 |
1L7E
|
None
|
-0.244 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
R127M |
YES |
A |
2.89797 |
22.6% |
loop or irregular |
unsaturated |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
700000 |
Calorimetry |
20 |
8 |
-682000 |
-38.8889 |
1L7E
|
None
|
-0.347 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
S138A |
YES |
A |
3.24808 |
24.4% |
alpha helix |
no hbonds |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
24000 |
Calorimetry |
20 |
8 |
-6000 |
-1.3333 |
1L7E
|
None
|
-0.362 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
NAD(P) transhydrogenase |
S138A |
YES |
A |
3.24808 |
24.4% |
alpha helix |
no hbonds |
NAI " |
NADH |
C21 H29 N7 O14 P2 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
665.441 |
44 |
-3.0108 |
18 |
8 |
11 |
5 |
246.667004981 |
317.62 |
KD |
18000 |
23000 |
Tryptophan fluorescence |
20 |
NR |
-5000 |
-1.2778 |
1L7E
|
None
|
-0.362 |
Not in interface |
Q2RSB2
|
RHODOSPIRILLUM RUBRUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.251 |
0.282 |
DIMERIC (AUTHOR) |
16533815
|
Alcohol Dehydrogenase E chain |
T178S |
YES |
A |
3.52244 |
0.1% |
alpha helix |
no hbonds |
NAJ " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-5.9915 |
18 |
6 |
11 |
5 |
245.95421163 |
325.17 |
Ki |
31000 |
14000 |
Kinetic |
25 |
8 |
17000 |
2.2143 |
1N92
|
None
|
-1.692 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.151 |
0.183 |
DIMERIC (AUTHOR) |
12627956
|
Alcohol Dehydrogenase E chain |
T178V |
YES |
A |
3.52244 |
0.1% |
alpha helix |
no hbonds |
NAJ " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-5.9915 |
18 |
6 |
11 |
5 |
245.95421163 |
325.17 |
Ki |
31000 |
260000 |
Kinetic |
25 |
8 |
-229000 |
-8.3871 |
1N92
|
None
|
-0.793 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.151 |
0.183 |
DIMERIC (AUTHOR) |
12627956
|
Alcohol Dehydrogenase E chain |
V203A |
YES |
A |
2.98408 |
0% |
alpha helix |
no hbonds |
NAJ " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-5.9915 |
18 |
6 |
11 |
5 |
245.95421163 |
325.17 |
Ki |
31000 |
29000 |
Kinetic |
25 |
8 |
2000 |
1.0690 |
1N92
|
None
|
-1.373 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.151 |
0.183 |
DIMERIC (AUTHOR) |
12627956
|
Alcohol Dehydrogenase E chain |
V292A |
YES |
A |
2.93458 |
0.3% |
loop or irregular |
no hbonds |
NAJ " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-5.9915 |
18 |
6 |
11 |
5 |
245.95421163 |
325.17 |
Ki |
31000 |
1100000 |
Kinetic |
25 |
8 |
-1069000 |
-35.4839 |
1N92
|
None
|
-2.097 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.151 |
0.183 |
DIMERIC (AUTHOR) |
12627956
|
Alcohol Dehydrogenase E chain |
V292S |
YES |
A |
2.93458 |
0.3% |
loop or irregular |
no hbonds |
NAJ " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-5.9915 |
18 |
6 |
11 |
5 |
245.95421163 |
325.17 |
Ki |
31000 |
1600000 |
Kinetic |
25 |
8 |
-1569000 |
-51.6129 |
1N92
|
None
|
-2.279 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.151 |
0.183 |
DIMERIC (AUTHOR) |
12627956
|
Alcohol Dehydrogenase E chain |
V292T |
YES |
A |
2.93458 |
0.3% |
loop or irregular |
no hbonds |
NAJ " |
NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM) |
C21 H27 N7 O14 P2 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4nc[nH+]c5N)O)O)O)O)C( |
Bound ligand |
NON-POLYMER |
663.425 |
44 |
-5.9915 |
18 |
6 |
11 |
5 |
245.95421163 |
325.17 |
Ki |
31000 |
930000 |
Kinetic |
25 |
8 |
-899000 |
-30 |
1N92
|
1N8K
|
-1.955 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.47 |
0.151 |
0.183 |
DIMERIC (AUTHOR) |
12627956
|
Aldehyde dehydrogenase 1 family, member L1 |
C707A |
YES |
A |
2.71683 |
0% |
h-bonded turn |
saturated |
NAP " |
NADP |
C21 H28 N7 O17 P3 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
743.405 |
48 |
-4.1797 |
19 |
8 |
13 |
5 |
267.411601286 |
367.62 |
KD |
910 |
9200 |
Fluorescence |
NR |
7.5 |
-8290 |
-10.1099 |
2O2Q
|
3RHQ
|
-2.35 |
Not in interface |
P28037
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.168 |
0.19 |
TETRAMERIC (AUTHOR) |
21540484
|
Aldehyde dehydrogenase 1 family, member L1 |
E673A |
YES |
A |
3.17469 |
1.8% |
extended strand |
no hbonds |
NAP " |
NADP |
C21 H28 N7 O17 P3 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
743.405 |
48 |
-4.1797 |
19 |
8 |
13 |
5 |
267.411601286 |
367.62 |
KD |
910 |
7.30 |
Fluorescence |
NR |
7.5 |
902.70 |
124.6575 |
2O2Q
|
3RHJ
|
-1.041 |
Not in interface |
P28037
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.168 |
0.19 |
TETRAMERIC (AUTHOR) |
21540484
|
Aldehyde dehydrogenase 1 family, member L1 |
E673Q |
YES |
A |
3.17469 |
1.8% |
extended strand |
no hbonds |
NAP " |
NADP |
C21 H28 N7 O17 P3 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
743.405 |
48 |
-4.1797 |
19 |
8 |
13 |
5 |
267.411601286 |
367.62 |
KD |
910 |
260 |
Fluorescence |
NR |
7.5 |
650 |
3.50 |
2O2Q
|
3RHO
|
-0.549 |
Not in interface |
P28037
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.168 |
0.19 |
TETRAMERIC (AUTHOR) |
21540484
|
Dihydrofolate reductase type 2 |
Q67H |
YES |
A |
2.95129 |
No reference PDB |
No reference PDB |
No reference PDB |
NAP " |
NADP |
C21 H28 N7 O17 P3 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
743.405 |
48 |
-4.1797 |
19 |
8 |
13 |
5 |
267.411601286 |
367.62 |
KD |
99000 |
3400 |
ITC |
28 |
8 |
95600 |
29.1176 |
None
|
2P4T
|
NA |
Not in interface |
P00383
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.15 |
0.19 |
0.215 |
TETRAMERIC (AUTHOR) |
9543003
|
Aldo-keto reductase family 1 member C2 |
R301L |
NO |
A |
14.9864 |
47.5% |
loop or irregular |
no hbonds |
NAP " |
NADP |
C21 H28 N7 O17 P3 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
743.405 |
48 |
-4.1797 |
19 |
8 |
13 |
5 |
267.411601286 |
367.62 |
KD |
880 |
840 |
Fluorescence |
25 |
7.5 |
40 |
1.0476 |
1XJB
|
None
|
0.01 |
Not in interface |
P52895
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.174 |
0.19899999999999998 |
DIMERIC (AUTHOR) |
15929998
|
Aldo-keto reductase family 1 member C2 |
R304L |
NO |
A |
9.1919 |
19% |
loop or irregular |
no hbonds |
NAP " |
NADP |
C21 H28 N7 O17 P3 |
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
743.405 |
48 |
-4.1797 |
19 |
8 |
13 |
5 |
267.411601286 |
367.62 |
KD |
880 |
1740 |
Fluorescence |
25 |
7.5 |
-860 |
-1.9773 |
1XJB
|
None
|
-0.043 |
Not in interface |
P52895
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.174 |
0.19899999999999998 |
DIMERIC (AUTHOR) |
15929998
|
Aldehyde dehydrogenase 1 family, member L1 |
C707A |
NO |
A |
6.823169999999999 |
6.7% |
h-bonded turn |
saturated |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
KD |
29200 |
5700 |
Fluorescence |
NR |
7.5 |
23500 |
5.1228 |
2O2R
|
3RHR
|
-2.368 |
Not in interface |
P28037
|
RATTUS NORVEGICUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.18 |
0.20199999999999999 |
TETRAMERIC (AUTHOR) |
21540484
|
Dihydrofolate reductase |
N64F |
NO |
A |
12.909 |
51.1% |
310 helix |
saturated |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
7500 |
Kinetic |
37 |
7.4 |
-3000 |
-1.6667 |
2W3A
|
None
|
-0.523 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
N64S |
NO |
A |
12.909 |
51.1% |
310 helix |
saturated |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
6300 |
Kinetic |
37 |
7.4 |
-1800 |
-1.40 |
2W3A
|
None
|
-0.252 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35K |
NO |
A |
10.93 |
38.6% |
alpha helix |
saturated |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
12500 |
Kinetic |
37 |
7.4 |
-8000 |
-2.7778 |
2W3A
|
None
|
0.012 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35K/N64F |
NO |
A |
10.93 |
nan |
nan |
nan |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
5700 |
Kinetic |
37 |
7.4 |
-1200 |
-1.2667 |
2W3A
|
None
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35K/N64S |
NO |
A |
10.93 |
nan |
nan |
nan |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
6600 |
Kinetic |
37 |
7.4 |
-2100 |
-1.4667 |
2W3A
|
None
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35S |
NO |
A |
10.93 |
38.6% |
alpha helix |
saturated |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
3800 |
Kinetic |
37 |
7.4 |
700 |
1.1842 |
2W3A
|
None
|
-1.252 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35S/N64F |
NO |
A |
10.93 |
nan |
nan |
nan |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
5600 |
Kinetic |
37 |
7.4 |
-1100 |
-1.2444 |
2W3A
|
None
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35S/N64S |
NO |
A |
10.93 |
nan |
nan |
nan |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
Km |
4500 |
5300 |
Kinetic |
37 |
7.4 |
-800 |
-1.1778 |
2W3A
|
None
|
NA |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003 |
Y98F/A43G |
YES |
A |
3.3260400000000003 |
nan |
nan |
nan |
NDP " |
NADPH |
C21 H30 N7 O17 P3 |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O |
Bound ligand |
NON-POLYMER |
745.421 |
48 |
-2.8938 |
19 |
9 |
13 |
5 |
268.124394637 |
364.15 |
KD |
2370 |
14 |
ITC |
4 |
7.2 |
2356 |
169.2857 |
2W9S
|
None
|
NA |
Not in interface |
P13955
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.20197 |
0.23664000000000002 |
MONOMERIC (AUTHOR) |
19280600
|
Main hemagglutinin component |
F179I |
NO |
A |
21.4206 |
47.6% |
loop or irregular |
no hbonds |
NGA " |
N-ACETYL-D-GALACTOSAMINE |
C8 H15 N O6 |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O |
Saccharide |
D-SACCHARIDE |
221.208 |
15 |
-3.0776 |
6 |
5 |
3 |
1 |
86.289879197 |
119.25 |
KD |
29900000 |
51500000 |
ITC |
30 |
7.4 |
-21600000 |
-1.7224 |
3AJ5
|
3AJ6
|
-1.029 |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.8 |
0.165 |
0.20199999999999999 |
MONOMERIC (AUTHOR) |
21640703
|
Main hemagglutinin component |
W176A |
NO |
A |
14.7466 |
40.9% |
extended strand |
no hbonds |
NGA " |
N-ACETYL-D-GALACTOSAMINE |
C8 H15 N O6 |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O |
Saccharide |
D-SACCHARIDE |
221.208 |
15 |
-3.0776 |
6 |
5 |
3 |
1 |
86.289879197 |
119.25 |
KD |
29900000 |
61300000 |
ITC |
30 |
7.4 |
-31400000 |
-2.0502 |
3AJ5
|
None
|
-2.897 |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.8 |
0.165 |
0.20199999999999999 |
MONOMERIC (AUTHOR) |
21640703
|
Main hemagglutinin component |
W176A/D271F |
YES |
A |
3.2042599999999997 |
nan |
nan |
nan |
NGA " |
N-ACETYL-D-GALACTOSAMINE |
C8 H15 N O6 |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O |
Saccharide |
D-SACCHARIDE |
221.208 |
15 |
-3.0776 |
6 |
5 |
3 |
1 |
86.289879197 |
119.25 |
KD |
29900000 |
1200000 |
ITC |
30 |
7.4 |
28700000 |
24.9167 |
3AJ5
|
None
|
NA |
Not in interface |
P46084
|
CLOSTRIDIUM BOTULINUM |
TOXIN |
X-RAY DIFFRACTION |
1.8 |
0.165 |
0.20199999999999999 |
MONOMERIC (AUTHOR) |
21640703
|
Anti-tumor lectin |
E66A |
YES |
A |
4.12176 |
44.5% |
310 helix |
no hbonds |
NPO / A2G / GAL " |
p-Nitrophenyl Thomsen-Friedenreich disaccharide |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
86210 |
37450 |
ITC |
25 |
NR |
48760 |
2.3020 |
3M3C
|
3M3E
|
-0.265 |
Not in interface |
Q6WY08
|
AGROCYBE AEGERITA |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.188 |
0.221 |
DIMERIC (AUTHOR) |
20530247
|
Anti-tumor lectin |
R85A |
YES |
A |
3.44004 |
32.3% |
extended strand |
saturated |
NPO / A2G / GAL " |
p-Nitrophenyl Thomsen-Friedenreich disaccharide |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
86210 |
250630 |
ITC |
25 |
NR |
-164420 |
-2.9072 |
3M3C
|
3M3O
|
-1.071 |
Not in interface |
Q6WY08
|
AGROCYBE AEGERITA |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.188 |
0.221 |
DIMERIC (AUTHOR) |
20530247
|
CYTOCHROME P450 MONOOXYGENASE |
D50N |
YES |
A |
4.5774300000000006 |
No reference PDB |
No reference PDB |
No reference PDB |
NRB " |
NARBOMYCIN |
C28 H47 N O7 |
CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
509.675 |
36 |
3.398 |
8 |
1 |
4 |
2 |
216.270692188 |
102.37 |
KD |
234500 |
171900 |
Equilibrium Binding |
NR |
7.3 |
62600 |
1.3642 |
None
|
2VZM
|
NA |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.16512000000000002 |
0.21079 |
MONOMERIC (AUTHOR) |
19124459
|
CYTOCHROME P450 MONOOXYGENASE |
E85Q |
YES |
A |
3.72393 |
19.4% |
alpha helix |
unsaturated |
NRB " |
NARBOMYCIN |
C28 H47 N O7 |
CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
509.675 |
36 |
3.398 |
8 |
1 |
4 |
2 |
216.270692188 |
102.37 |
KD |
171900 |
459000 |
Equilibrium Binding |
NR |
7.3 |
-287100 |
-2.6702 |
2VZM
|
None
|
-1.172 |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.16512000000000002 |
0.21079 |
MONOMERIC (AUTHOR) |
19124459
|
CYTOCHROME P450 MONOOXYGENASE |
E85Q/N50D |
YES |
A |
3.72393 |
nan |
nan |
nan |
NRB " |
NARBOMYCIN |
C28 H47 N O7 |
CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
509.675 |
36 |
3.398 |
8 |
1 |
4 |
2 |
216.270692188 |
102.37 |
KD |
171900 |
351600 |
Equilibrium Binding |
NR |
7.3 |
-179700 |
-2.0454 |
2VZM
|
None
|
NA |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.16512000000000002 |
0.21079 |
MONOMERIC (AUTHOR) |
19124459
|
CYTOCHROME P450 MONOOXYGENASE |
E94Q |
YES |
A |
4.22996 |
17.9% |
310 helix |
unsaturated |
NRB " |
NARBOMYCIN |
C28 H47 N O7 |
CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
509.675 |
36 |
3.398 |
8 |
1 |
4 |
2 |
216.270692188 |
102.37 |
KD |
171900 |
861000 |
Equilibrium Binding |
NR |
7.3 |
-689100 |
-5.0087 |
2VZM
|
None
|
-1.263 |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.16512000000000002 |
0.21079 |
MONOMERIC (AUTHOR) |
19124459
|
CYTOCHROME P450 MONOOXYGENASE |
E94Q/N50D |
YES |
A |
4.22996 |
nan |
nan |
nan |
NRB " |
NARBOMYCIN |
C28 H47 N O7 |
CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
509.675 |
36 |
3.398 |
8 |
1 |
4 |
2 |
216.270692188 |
102.37 |
KD |
171900 |
1056800 |
Equilibrium Binding |
NR |
7.3 |
-884900 |
-6.1478 |
2VZM
|
None
|
NA |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.16512000000000002 |
0.21079 |
MONOMERIC (AUTHOR) |
19124459
|
Aldose reductase |
C298A |
YES |
A |
4.24686 |
1.1% |
loop or irregular |
saturated |
OHP " |
(2-hydroxyphenyl)acetic acid |
C8 H8 O3 |
c1ccc(c(c1)CC(=O)O)O |
Bound ligand |
NON-POLYMER |
152.147 |
11 |
1.0193 |
2 |
2 |
2 |
1 |
63.9112769527 |
57.53 |
Ki |
3500 |
18100 |
Kinetic |
25 |
7 |
-14600 |
-5.1714 |
2INZ
|
None
|
-1.857 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.228 |
0.259 |
MONOMERIC (AUTHOR) |
17083960
|
Aldose reductase |
C298A/W219Y |
YES |
A |
4.24686 |
nan |
nan |
nan |
OHP " |
(2-hydroxyphenyl)acetic acid |
C8 H8 O3 |
c1ccc(c(c1)CC(=O)O)O |
Bound ligand |
NON-POLYMER |
152.147 |
11 |
1.0193 |
2 |
2 |
2 |
1 |
63.9112769527 |
57.53 |
Ki |
3500 |
32000 |
Kinetic |
25 |
7 |
-28500 |
-9.1429 |
2INZ
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.228 |
0.259 |
MONOMERIC (AUTHOR) |
17083960
|
Adipocyte lipid-binding protein (ALBP) |
I73E/A75V/D77G |
YES |
A |
3.4574199999999995 |
No reference PDB |
No reference PDB |
No reference PDB |
OLA " |
Oleic Acid |
C18 H34 O2 |
CCCCCCCCC=C/CCCCCCCC(=O)O |
Bound ligand |
NON-POLYMER |
282.461 |
20 |
6.1085 |
1 |
1 |
15 |
0 |
125.209419793 |
37.3 |
Ki |
1800 |
300 |
Fluorescence |
25 |
7.2 |
1500 |
6 |
None
|
1G74
|
NA |
Not in interface |
P04117
|
MUS MUSCULUS |
LIPID BINDING PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.20800000000000002 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
14594993
|
DIHYDROOROTATE DEHYDROGENASE A |
K136E |
NO |
A |
10.0004 |
50.2% |
loop or irregular |
unsaturated |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
7600 |
Competition |
NR |
NR |
21400 |
3.8158 |
2DOR
|
1OVD
|
-0.02 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
K213E |
NO |
A |
8.62275 |
28.2% |
310 helix |
unsaturated |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
117000 |
Competition |
NR |
NR |
-88000 |
-4.0345 |
2DOR
|
1JQV
|
-0.059 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
N127A |
YES |
A |
2.91983 |
0% |
extended strand |
saturated |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
394000 |
Competition |
NR |
NR |
-365000 |
-13.5862 |
2DOR
|
None
|
-0.318 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
N193A |
YES |
A |
2.8496 |
0.3% |
loop or irregular |
no hbonds |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
11600000 |
Competition |
NR |
NR |
-11571000 |
-400 |
2DOR
|
None
|
-0.408 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
N67A |
YES |
A |
3.18887 |
1% |
extended strand |
saturated |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
44000 |
Competition |
NR |
NR |
-15000 |
-1.5172 |
2DOR
|
1JRC
|
-1.022 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
P131A |
YES |
A |
3.5731800000000002 |
1.7% |
loop or irregular |
no hbonds |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
40000 |
Competition |
NR |
NR |
-11000 |
-1.3793 |
2DOR
|
None
|
-0.367 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
P56A |
NO |
A |
10.7174 |
61.7% |
loop or irregular |
no hbonds |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
1450000 |
Competition |
NR |
NR |
-1421000 |
-50 |
2DOR
|
1JRB
|
-1.452 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
R50E |
NO |
A |
7.5267100000000005 |
28.7% |
residue in isolated beta-bridge |
saturated |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
92000 |
Competition |
NR |
NR |
-63000 |
-3.1724 |
2DOR
|
None
|
-0.437 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
R57A |
NO |
A |
6.90508 |
18.4% |
loop or irregular |
saturated |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
95000 |
Competition |
NR |
NR |
-66000 |
-3.2759 |
2DOR
|
1JQX
|
-1.589 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
DIHYDROOROTATE DEHYDROGENASE A |
S129A |
YES |
A |
4.044169999999999 |
0.1% |
loop or irregular |
no hbonds |
ORO " |
OROTIC ACID |
C5 H4 N2 O4 |
C1=C(NC(=O)NC1=O)C(=O)O |
Bound ligand |
NON-POLYMER |
156.096 |
11 |
-2.2024 |
3 |
3 |
1 |
1 |
59.5144412481 |
103.02 |
KD |
29000 |
91000 |
Competition |
NR |
NR |
-62000 |
-3.1379 |
2DOR
|
None
|
-0.318 |
Not in interface |
A2RJT9
|
LACTOCOCCUS LACTIS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.161 |
0.187 |
DIMERIC (AUTHOR) |
12732650
|
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] |
A467G |
YES |
A |
3.7936300000000003 |
2.4% |
bend |
no hbonds |
OXL " |
Oxalate |
C2 O4 |
C(=O)(C(=O)[O-])[O-] |
Bound ligand |
NON-POLYMER |
88.019 |
6 |
-3.5138 |
4 |
0 |
1 |
0 |
33.0157048467 |
80.26 |
KD |
106000 |
860000 |
Fluorescence Quenching |
15 |
7.5 |
-754000 |
-8.1132 |
3DT4
|
3MOF
|
-1.44 |
Not in interface |
P07379
|
RATTUS NORVEGICUS |
LYASE |
X-RAY DIFFRACTION |
1.45 |
0.175 |
0.203 |
DIMERIC (AUTHOR) |
20476774
|
Aldose reductase |
C298A |
YES |
A |
4.79893 |
4.6% |
loop or irregular |
saturated |
PAC " |
2-phenylacetic acid |
C8 H8 O2 |
c1ccc(cc1)CC(=O)O |
Bound ligand |
NON-POLYMER |
136.148 |
10 |
1.3137 |
1 |
1 |
2 |
1 |
59.1170432005 |
37.3 |
Ki |
96000 |
303000 |
Kinetic |
25 |
7 |
-207000 |
-3.1562 |
2INE
|
None
|
-1.352 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.17800000000000002 |
0.226 |
MONOMERIC (AUTHOR) |
17083960
|
Aldose reductase |
C298A/W219Y |
YES |
A |
4.17479 |
nan |
nan |
nan |
PAC " |
2-phenylacetic acid |
C8 H8 O2 |
c1ccc(cc1)CC(=O)O |
Bound ligand |
NON-POLYMER |
136.148 |
10 |
1.3137 |
1 |
1 |
2 |
1 |
59.1170432005 |
37.3 |
Ki |
96000 |
360000 |
Kinetic |
25 |
7 |
-264000 |
-3.750 |
2INE
|
2ISF
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.9 |
0.17800000000000002 |
0.226 |
MONOMERIC (AUTHOR) |
17083960
|
Phosphoethanolamine N-methyltransferase |
H132A |
YES |
A |
4.78083 |
14.1% |
310 helix |
no hbonds |
PC " |
pCho |
C5 H15 N O4 P |
C[N+](C)(C)CCOP(=O)(O)O |
Bound ligand |
NON-POLYMER |
184.151 |
11 |
-0.1981 |
2 |
2 |
4 |
0 |
66.4204480506 |
66.76 |
KD |
23400 |
26000 |
ITC |
20 |
NR |
-2600 |
-1.1111 |
3UJ9
|
3UJC
|
-1.764 |
Not in interface |
Q6T755
|
PLASMODIUM FALCIPARUM |
TRANSFERASE |
X-RAY DIFFRACTION |
1.24 |
0.147 |
0.17300000000000001 |
MONOMERIC (AUTHOR) |
22117061
|
Phosphoethanolamine N-methyltransferase |
Y19F |
YES |
A |
3.24637 |
4.7% |
h-bonded turn |
saturated |
PC " |
pCho |
C5 H15 N O4 P |
C[N+](C)(C)CCOP(=O)(O)O |
Bound ligand |
NON-POLYMER |
184.151 |
11 |
-0.1981 |
2 |
2 |
4 |
0 |
66.4204480506 |
66.76 |
KD |
23400 |
20200 |
ITC |
20 |
NR |
3200 |
1.1584 |
3UJ9
|
3UJD
|
-1.068 |
Not in interface |
Q6T755
|
PLASMODIUM FALCIPARUM |
TRANSFERASE |
X-RAY DIFFRACTION |
1.24 |
0.147 |
0.17300000000000001 |
MONOMERIC (AUTHOR) |
22117061
|
FAB FRAGMENT OF CATALYTIC ANTIBODY 15A9 |
K96A |
YES |
B |
3.39511 |
18.3% |
extended strand |
unsaturated |
PDD " |
N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE |
C11 H17 N2 O7 P |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O |
Bound ligand |
D-PEPTIDE LINKING |
320.236 |
21 |
-0.03618 |
6 |
5 |
7 |
1 |
120.392178983 |
149.21 |
KD |
2400 |
27100 |
Fluorescence Quenching |
25 |
7.5 |
-24700 |
-11.2917 |
2BMK
|
None
|
-1.16 |
Not in interface |
nan
|
MUS MUSCULUS |
IMMUNE SYSTEM |
X-RAY DIFFRACTION |
2.3 |
0.2097 |
0.2725 |
DIMERIC (AUTHOR) |
16790434
|
FAB FRAGMENT OF CATALYTIC ANTIBODY 15A9 |
Y100BF |
NO |
B |
7.1979999999999995 |
74.7% |
310 helix |
no hbonds |
PDD " |
N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE |
C11 H17 N2 O7 P |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O |
Bound ligand |
D-PEPTIDE LINKING |
320.236 |
21 |
-0.03618 |
6 |
5 |
7 |
1 |
120.392178983 |
149.21 |
KD |
2400 |
1800 |
Fluorescence Quenching |
25 |
7.5 |
600 |
1.3333 |
2BMK
|
None
|
-0.443 |
Not in interface |
nan
|
MUS MUSCULUS |
IMMUNE SYSTEM |
X-RAY DIFFRACTION |
2.3 |
0.2097 |
0.2725 |
DIMERIC (AUTHOR) |
16790434
|
FAB FRAGMENT OF CATALYTIC ANTIBODY 15A9 |
Y100BK |
NO |
B |
7.1979999999999995 |
74.7% |
310 helix |
no hbonds |
PDD " |
N-(5'-PHOSPHOPYRIDOXYL)-D-ALANINE |
C11 H17 N2 O7 P |
Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](C)C(=O)O)O |
Bound ligand |
D-PEPTIDE LINKING |
320.236 |
21 |
-0.03618 |
6 |
5 |
7 |
1 |
120.392178983 |
149.21 |
KD |
2400 |
3400 |
Fluorescence Quenching |
25 |
7.5 |
-1000 |
-1.4167 |
2BMK
|
None
|
-0.459 |
Not in interface |
nan
|
MUS MUSCULUS |
IMMUNE SYSTEM |
X-RAY DIFFRACTION |
2.3 |
0.2097 |
0.2725 |
DIMERIC (AUTHOR) |
16790434
|
Alcohol Dehydrogenase E chain |
F93A |
YES |
A |
3.3879099999999998 |
0.3% |
bend |
no hbonds |
PFB " |
Pentafluorobenzyl alcohol |
C7 H3 F5 O |
C(c1c(c(c(c(c1F)F)F)F)F)O |
Bound ligand |
NON-POLYMER |
198.09 |
13 |
1.7225 |
1 |
1 |
1 |
1 |
69.4182560007 |
20.23 |
Ki |
3000 |
51000 |
Steady-state kinetic |
25 |
8 |
-48000 |
-17 |
1HLD
|
1MGO
|
-3.074 |
Not in interface |
P00327
|
EQUUS CABALLUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.1 |
0.183 |
0.0 |
DIMERIC (AUTHOR) |
12501206
|
TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL |
A178L |
NO |
A |
9.198789999999999 |
No reference PDB |
No reference PDB |
No reference PDB |
PGA " |
2-phosphoglycolate |
C2 H5 O6 P |
C(C(=O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
156.031 |
9 |
-0.8197 |
3 |
3 |
3 |
0 |
50.3115724028 |
104.06 |
Ki |
50000 |
390000 |
Kinetics |
24.85 |
7.6 |
-340000 |
-7.80 |
None
|
2V2C
|
NA |
Not in interface |
P04789
|
TRYPANOSOMA BRUCEI BRUCEI |
ISOMERASE |
X-RAY DIFFRACTION |
1.89 |
0.139 |
0.182 |
DIMERIC (AUTHOR) |
18219118
|
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] |
A467G |
YES |
A |
4.25657 |
2.2% |
h-bonded turn |
no hbonds |
PGA " |
2-phosphoglycolate |
C2 H5 O6 P |
C(C(=O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
156.031 |
9 |
-0.8197 |
3 |
3 |
3 |
0 |
50.3115724028 |
104.06 |
KD |
2530000 |
1460000 |
Fluorescence Quenching |
15 |
7.5 |
1070000 |
1.7329 |
3DTB
|
3MOH
|
-1.519 |
Not in interface |
P07379
|
RATTUS NORVEGICUS |
LYASE |
X-RAY DIFFRACTION |
1.3 |
0.168 |
0.193 |
DIMERIC (AUTHOR) |
20476774
|
TRIOSE PHOSPHATE ISOMERASE |
E65Q |
NO |
A |
8.95133 |
25.2% |
bend |
no hbonds |
PGA " |
2-phosphoglycolate |
C2 H5 O6 P |
C(C(=O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
156.031 |
9 |
-0.8197 |
3 |
3 |
3 |
0 |
50.3115724028 |
104.06 |
Ki |
50000 |
48000 |
Kinetic |
25 |
NR |
2000 |
1.0417 |
1AMK
|
1QDS
|
-1.313 |
-2.259 |
P48499
|
LEISHMANIA MEXICANA |
GLUCONEOGENESIS |
X-RAY DIFFRACTION |
1.83 |
0.107 |
0.0 |
DIMERIC (AUTHOR) |
10235625
|
Methylglyoxal synthase |
H98N |
YES |
A |
2.90238 |
12.9% |
loop or irregular |
saturated |
PGA " |
2-phosphoglycolate |
C2 H5 O6 P |
C(C(=O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
156.031 |
9 |
-0.8197 |
3 |
3 |
3 |
0 |
50.3115724028 |
104.06 |
Ki |
2000 |
5800 |
Kinetics |
NR |
7 |
-3800 |
-2.90 |
1EGH
|
1S89
|
-0.99 |
Not in interface |
P0A731
|
ESCHERICHIA COLI |
LYASE |
X-RAY DIFFRACTION |
2.0 |
0.187 |
0.21899999999999997 |
HEXAMERIC (AUTHOR) |
15049687
|
TRIOSEPHOSPHATE ISOMERASE GLYCOSOMAL |
P168A |
NO |
A |
5.72471 |
No reference PDB |
No reference PDB |
No reference PDB |
PGA " |
2-phosphoglycolate |
C2 H5 O6 P |
C(C(=O)O)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
156.031 |
9 |
-0.8197 |
3 |
3 |
3 |
0 |
50.3115724028 |
104.06 |
Ki |
50000 |
200000 |
Kinetics |
25 |
NR |
-150000 |
-4 |
None
|
2J27
|
NA |
Not in interface |
P04789
|
TRYPANOSOMA BRUCEI BRUCEI |
ISOMERASE |
X-RAY DIFFRACTION |
1.15 |
0.1417 |
0.1895 |
DIMERIC (AUTHOR) |
17176070
|
TRIOSEPHOSPHATE ISOMERASE |
S96P |
NO |
1 |
6.11802 |
14.9% |
alpha helix |
saturated |
PGH " |
PHOSPHOGLYCOLOHYDROXAMIC ACID |
C2 H6 N O6 P |
C(C(=O)NO)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
171.046 |
10 |
-1.3989 |
4 |
4 |
4 |
0 |
55.8154730859 |
116.09 |
Ki |
500 |
7100 |
FTIR Spectroscopy |
8 |
7.6 |
-6600 |
-14.20 |
1TPH
|
1TPW
|
-0.01 |
-0.204 |
P00940
|
GALLUS GALLUS |
ISOMERASE |
X-RAY DIFFRACTION |
1.8 |
0.0 |
0.0 |
DIMERIC (AUTHOR) |
10194358
|
P-HYDROXYBENZOATE HYDROXYLASE |
K42S |
NO |
A |
9.74338 |
30.4% |
loop or irregular |
unsaturated |
PHB " |
P-HYDROXYBENZOIC ACID |
C7 H6 O3 |
c1cc(ccc1C(=O)O)O |
Bound ligand |
NON-POLYMER |
138.121 |
10 |
1.0904 |
2 |
2 |
1 |
1 |
57.5463348383 |
57.53 |
KD |
120000 |
100000 |
Fluorometric titration |
25 |
7 |
20000 |
1.20 |
1BF3
|
None
|
-1.08 |
Not in interface |
P00438
|
PSEUDOMONAS FLUORESCENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
9578477
|
P-HYDROXYBENZOATE HYDROXYLASE |
K42S |
NO |
A |
9.74338 |
30.4% |
loop or irregular |
unsaturated |
PHB " |
P-HYDROXYBENZOIC ACID |
C7 H6 O3 |
c1cc(ccc1C(=O)O)O |
Bound ligand |
NON-POLYMER |
138.121 |
10 |
1.0904 |
2 |
2 |
1 |
1 |
57.5463348383 |
57.53 |
KD |
120000 |
100000 |
Fluorometric titration |
25 |
8 |
20000 |
1.20 |
1BF3
|
None
|
-1.08 |
Not in interface |
P00438
|
PSEUDOMONAS FLUORESCENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
9578477
|
P-HYDROXYBENZOATE HYDROXYLASE |
R42K |
NO |
A |
9.74338 |
No reference PDB |
No reference PDB |
No reference PDB |
PHB " |
P-HYDROXYBENZOIC ACID |
C7 H6 O3 |
c1cc(ccc1C(=O)O)O |
Bound ligand |
NON-POLYMER |
138.121 |
10 |
1.0904 |
2 |
2 |
1 |
1 |
57.5463348383 |
57.53 |
KD |
30000 |
120000 |
Fluorometric titration |
25 |
7 |
-90000 |
-4 |
None
|
1BF3
|
NA |
Not in interface |
P00438
|
PSEUDOMONAS FLUORESCENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
9578477
|
P-HYDROXYBENZOATE HYDROXYLASE |
R42K |
NO |
A |
9.74338 |
No reference PDB |
No reference PDB |
No reference PDB |
PHB " |
P-HYDROXYBENZOIC ACID |
C7 H6 O3 |
c1cc(ccc1C(=O)O)O |
Bound ligand |
NON-POLYMER |
138.121 |
10 |
1.0904 |
2 |
2 |
1 |
1 |
57.5463348383 |
57.53 |
KD |
40000 |
120000 |
Fluorometric titration |
25 |
8 |
-80000 |
-3 |
None
|
1BF3
|
NA |
Not in interface |
P00438
|
PSEUDOMONAS FLUORESCENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.175 |
0.0 |
DIMERIC (AUTHOR) |
9578477
|
pyruvate phosphate dikinase |
D620N |
NO |
A |
5.1517599999999995 |
12.9% |
loop or irregular |
unsaturated |
PPR " |
PHOSPHONOPYRUVATE |
C3 H5 O6 P |
C(C(=O)C(=O)O)P(=O)(O)O |
Bound ligand |
NON-POLYMER |
168.042 |
10 |
-0.7639 |
3 |
3 |
3 |
0 |
55.6378211296 |
111.9 |
Ki |
5000 |
14000 |
Kinetics |
25 |
6.8 |
-9000 |
-2.80 |
1KC7
|
None
|
-1.312 |
Not in interface |
P22983
|
CLOSTRIDIUM SYMBIOSUM |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.198 |
0.26899999999999996 |
DIMERIC (AUTHOR) |
11790099
|
Proline dehydrogenase |
S540A |
YES |
A |
3.40804 |
0.5% |
extended strand |
no hbonds |
PRO " |
PROLINE |
C5 H9 N O2 |
C1C[C@H](NC1)C(=O)O |
Amino Acid |
L-PEPTIDE LINKING |
115.13 |
8 |
-0.177 |
2 |
2 |
1 |
1 |
47.6988063677 |
49.33 |
Km |
100000000 |
520000000 |
Kinetic |
25 |
NR |
-420000000 |
-5.20 |
3E2S
|
None
|
-0.839 |
Not in interface |
P09546
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.214 |
0.251 |
MONOMERIC (AUTHOR) |
19140736
|
Proline dehydrogenase |
Y540S |
YES |
A |
3.40804 |
No reference PDB |
No reference PDB |
No reference PDB |
PRO " |
PROLINE |
C5 H9 N O2 |
C1C[C@H](NC1)C(=O)O |
Amino Acid |
L-PEPTIDE LINKING |
115.13 |
8 |
-0.177 |
2 |
2 |
1 |
1 |
47.6988063677 |
49.33 |
Km |
59000000 |
100000000 |
Kinetic |
25 |
NR |
-41000000 |
-1.6949 |
None
|
3E2S
|
NA |
Not in interface |
P09546
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.214 |
0.251 |
MONOMERIC (AUTHOR) |
19140736
|
HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE |
D150A |
YES |
A |
2.90307 |
0.5% |
bend |
no hbonds |
PRP " |
ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC ACID |
C5 H13 O14 P3 |
C([C@@H]1[C@H]([C@H]([C@H](O1)O[P@@](=O)(O)OP(=O)(O)O)O)O)OP(=O)(O)O |
Saccharide |
SACCHARIDE |
390.07 |
22 |
-2.2313 |
9 |
7 |
7 |
1 |
121.855837539 |
229.74 |
Km |
146000 |
19900 |
Kinetic |
37 |
8 |
126100 |
7.3367 |
1FSG
|
None
|
-0.653 |
Not in interface |
Q26997
|
TOXOPLASMA GONDII |
TRANSFERASE |
X-RAY DIFFRACTION |
1.05 |
0.122 |
0.154 |
TETRAMERIC (AUTHOR) |
10545171
|
Major urinary protein 1 |
Y120F |
YES |
A |
2.54477 |
0.7% |
extended strand |
no hbonds |
PRZ " |
2-isobutyl-3-methoxypyrazine |
C9 H14 N2 O |
CC(C)Cc1c(nccn1)OC |
Bound ligand |
NON-POLYMER |
166.22 |
12 |
1.6837 |
3 |
0 |
3 |
1 |
72.8089548829 |
35.01 |
KD |
300 |
1990 |
ITC |
35 |
7.4 |
-1690 |
-6.6333 |
1QY1
|
1YP6
|
-0.739 |
Not in interface |
P11588
|
MUS MUSCULUS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.7 |
0.18100000000000002 |
0.21 |
MONOMERIC (AUTHOR) |
16104761
|
ADENOSINE DEAMINASE |
D295E |
YES |
A |
3.00657 |
No reference PDB |
No reference PDB |
No reference PDB |
PUR " |
PURINE RIBOSIDE |
C10 H13 N4 O4 |
c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Bound ligand |
NON-POLYMER |
253.235 |
18 |
-2.9494 |
7 |
3 |
2 |
3 |
101.506269406 |
114.77 |
Ki |
9000 |
9000 |
Kinetic |
30 |
7.2 |
0 |
1 |
None
|
1FKW
|
NA |
Not in interface |
P03958
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.4 |
0.17600000000000002 |
0.0 |
MONOMERIC (AUTHOR) |
8672487
|
ADENOSINE DEAMINASE |
D296A/E295D |
YES |
A |
2.73127 |
nan |
nan |
nan |
PUR " |
PURINE RIBOSIDE |
C10 H13 N4 O4 |
c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Bound ligand |
NON-POLYMER |
253.235 |
18 |
-2.9494 |
7 |
3 |
2 |
3 |
101.506269406 |
114.77 |
Ki |
9000 |
6000000 |
Kinetic |
30 |
7.2 |
-5991000 |
-666.6667 |
1FKW
|
None
|
NA |
Not in interface |
P03958
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.4 |
0.17600000000000002 |
0.0 |
MONOMERIC (AUTHOR) |
8672487
|
ADENOSINE DEAMINASE |
D296N/E295D |
YES |
A |
2.73127 |
nan |
nan |
nan |
PUR " |
PURINE RIBOSIDE |
C10 H13 N4 O4 |
c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Bound ligand |
NON-POLYMER |
253.235 |
18 |
-2.9494 |
7 |
3 |
2 |
3 |
101.506269406 |
114.77 |
Ki |
9000 |
1440000 |
Kinetic |
30 |
7.2 |
-1431000 |
-160 |
1FKW
|
None
|
NA |
Not in interface |
P03958
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.4 |
0.17600000000000002 |
0.0 |
MONOMERIC (AUTHOR) |
8672487
|
ADENOSINE DEAMINASE |
H238A/E295D |
YES |
A |
3.00657 |
nan |
nan |
nan |
PUR " |
PURINE RIBOSIDE |
C10 H13 N4 O4 |
c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Bound ligand |
NON-POLYMER |
253.235 |
18 |
-2.9494 |
7 |
3 |
2 |
3 |
101.506269406 |
114.77 |
Ki |
9000 |
50000 |
Kinetic |
30 |
7.2 |
-41000 |
-5.5556 |
1FKW
|
None
|
NA |
Not in interface |
P03958
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.4 |
0.17600000000000002 |
0.0 |
MONOMERIC (AUTHOR) |
8942668
|
ADENOSINE DEAMINASE |
H238R/E295D |
YES |
A |
3.00657 |
nan |
nan |
nan |
PUR " |
PURINE RIBOSIDE |
C10 H13 N4 O4 |
c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O |
Bound ligand |
NON-POLYMER |
253.235 |
18 |
-2.9494 |
7 |
3 |
2 |
3 |
101.506269406 |
114.77 |
Ki |
9000 |
19000 |
Kinetic |
30 |
7.2 |
-10000 |
-2.1111 |
1FKW
|
None
|
NA |
Not in interface |
P03958
|
MUS MUSCULUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.4 |
0.17600000000000002 |
0.0 |
MONOMERIC (AUTHOR) |
8942668
|
CYTOCHROME P450 MONOOXYGENASE |
D50N |
NO |
A |
11.013 |
No reference PDB |
No reference PDB |
No reference PDB |
PXI " |
4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO- 2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC- 9-ENE-2,8-DIONE |
C25 H43 N O6 |
CC[C@@H]1[C@@H](C=CC(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
453.612 |
32 |
3.1928 |
7 |
1 |
4 |
2 |
193.014343745 |
85.3 |
KD |
98900 |
27200 |
Equilibrium Binding |
NR |
7.3 |
71700 |
3.6360 |
None
|
2VZ7
|
NA |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
3.2 |
0.179 |
0.26 |
MONOMERIC (AUTHOR) |
19124459
|
CYTOCHROME P450 MONOOXYGENASE |
E85Q |
YES |
A |
3.4902699999999998 |
19.3% |
alpha helix |
saturated |
PXI " |
4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO- 2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC- 9-ENE-2,8-DIONE |
C25 H43 N O6 |
CC[C@@H]1[C@@H](C=CC(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
453.612 |
32 |
3.1928 |
7 |
1 |
4 |
2 |
193.014343745 |
85.3 |
KD |
27200 |
289600 |
Equilibrium Binding |
NR |
7.3 |
-262400 |
-10.6471 |
2VZ7
|
None
|
-1.241 |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
3.2 |
0.179 |
0.26 |
MONOMERIC (AUTHOR) |
19124459
|
CYTOCHROME P450 MONOOXYGENASE |
E85Q/N50D |
YES |
A |
3.4902699999999998 |
nan |
nan |
nan |
PXI " |
4-{[4-(DIMETHYLAMINO)-3-HYDROXY-6-METHYLTETRAHYDRO- 2H-PYRAN-2-YL]OXY}-12-ETHYL-3,5,7,11-TETRAMETHYLOXACYCLODODEC- 9-ENE-2,8-DIONE |
C25 H43 N O6 |
CC[C@@H]1[C@@H](C=CC(=O)[C@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C |
Bound ligand |
NON-POLYMER |
453.612 |
32 |
3.1928 |
7 |
1 |
4 |
2 |
193.014343745 |
85.3 |
KD |
27200 |
340300 |
Equilibrium Binding |
NR |
7.3 |
-313100 |
-12.5110 |
2VZ7
|
None
|
NA |
Not in interface |
O87605
|
STREPTOMYCES VENEZUELAE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
3.2 |
0.179 |
0.26 |
MONOMERIC (AUTHOR) |
19124459
|
Malate synthase G |
R338K |
YES |
A |
2.9043799999999997 |
0% |
extended strand |
no hbonds |
PYR " |
PYRUVIC ACID |
C3 H4 O3 |
CC(=O)C(=O)O |
Bound ligand |
NON-POLYMER |
88.062 |
6 |
-0.34 |
2 |
1 |
1 |
0 |
34.5864132089 |
54.37 |
Ki |
1000000 |
1600000 |
Kinetic |
37 |
8 |
-600000 |
-1.60 |
1P7T
|
None
|
-1.628 |
Not in interface |
P37330
|
ESCHERICHIA COLI STR. K12 SUBSTR. |
LYASE |
X-RAY DIFFRACTION |
1.95 |
0.19399999999999998 |
0.294 |
MONOMERIC (AUTHOR) |
12930982
|
Glutamate receptor 2 |
L138T |
YES |
A |
4.39274 |
No reference PDB |
No reference PDB |
No reference PDB |
QUS " |
(S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN- 2-YL)-PROPIONIC ACID |
C5 H7 N3 O5 |
C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1 |
Bound ligand |
NON-POLYMER |
189.126 |
13 |
-2.9404 |
6 |
3 |
3 |
1 |
70.5398732304 |
131.32 |
KD |
10 |
1740 |
Competition |
NR |
7.3 |
-1730 |
-174 |
None
|
1P1O
|
NA |
Not in interface |
P19491
|
RATTUS NORVEGICUS |
MEMBRANE PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.204 |
0.235 |
DIMERIC (AUTHOR) |
12730367
|
Dodecin |
E45A |
YES |
A |
2.7237400000000003 |
42.3% |
extended strand |
no hbonds |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
53.30 |
Fluorescence |
NR |
7.5 |
-17.540 |
-1.4905 |
2CCB
|
None
|
-1.276 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45F |
YES |
A |
2.7237400000000003 |
42.3% |
extended strand |
no hbonds |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
6.10 |
Fluorescence |
NR |
7.5 |
29.660 |
5.8623 |
2CCB
|
None
|
-1.041 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45H |
YES |
A |
2.7237400000000003 |
42.3% |
extended strand |
no hbonds |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
19.10 |
Fluorescence |
NR |
7.5 |
16.660 |
1.8723 |
2CCB
|
None
|
-1.051 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45N |
YES |
A |
2.7237400000000003 |
42.3% |
extended strand |
no hbonds |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
162 |
Fluorescence |
NR |
7.5 |
-126.240 |
-4.5302 |
2CCB
|
None
|
-1.045 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45Q |
YES |
A |
2.7237400000000003 |
42.3% |
extended strand |
no hbonds |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
220 |
Fluorescence |
NR |
7.5 |
-184.240 |
-6.1521 |
2CCB
|
None
|
-0.781 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
E45T |
YES |
A |
2.7237400000000003 |
42.3% |
extended strand |
no hbonds |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
1.20 |
Fluorescence |
NR |
7.5 |
34.560 |
29.80 |
2CCB
|
None
|
-1.074 |
Not in interface |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Dodecin |
Q55A |
YES |
A |
3.64011 |
37.6% |
extended strand |
unsaturated |
RBF " |
Riboflavin |
C17 H20 N4 O6 |
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
Bound ligand |
NON-POLYMER |
376.364 |
27 |
-2.20546 |
9 |
5 |
5 |
3 |
152.292324157 |
161.56 |
KD |
35.760 |
7.30 |
Fluorescence |
NR |
7.5 |
28.460 |
4.8986 |
2CCB
|
None
|
-0.416 |
-0.192 |
Q9HPW4
|
HALOBACTERIUM SALINARUM |
FLAVOPROTEIN |
X-RAY DIFFRACTION |
1.65 |
0.19399999999999998 |
0.214 |
DODECAMERIC (AUTHOR) |
16460756
|
Bacterial regulatory proteins, tetR family (RolR) |
D94A |
NO |
A |
5.09315 |
0% |
alpha helix |
saturated |
RCO " |
Resorcinol |
C6 H6 O2 |
c1cc(cc(c1)O)O |
Bound ligand |
NON-POLYMER |
110.111 |
8 |
1.0978 |
2 |
2 |
0 |
1 |
47.0198706239 |
40.46 |
KD |
190 |
3700 |
ITC |
25 |
NR |
-3510 |
-19.4737 |
3AQT
|
None
|
-0.348 |
Not in interface |
Q8NR95
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.5 |
0.212 |
0.245 |
DIMERIC (AUTHOR) |
21559286
|
Bacterial regulatory proteins, tetR family (RolR) |
R145A |
YES |
A |
3.50916 |
0% |
alpha helix |
unsaturated |
RCO " |
Resorcinol |
C6 H6 O2 |
c1cc(cc(c1)O)O |
Bound ligand |
NON-POLYMER |
110.111 |
8 |
1.0978 |
2 |
2 |
0 |
1 |
47.0198706239 |
40.46 |
KD |
190 |
6700 |
ITC |
25 |
NR |
-6510 |
-35.2632 |
3AQT
|
None
|
-1.338 |
Not in interface |
Q8NR95
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.5 |
0.212 |
0.245 |
DIMERIC (AUTHOR) |
21559286
|
Bacterial regulatory proteins, tetR family (RolR) |
R148A |
YES |
A |
4.72141 |
0% |
alpha helix |
no hbonds |
RCO " |
Resorcinol |
C6 H6 O2 |
c1cc(cc(c1)O)O |
Bound ligand |
NON-POLYMER |
110.111 |
8 |
1.0978 |
2 |
2 |
0 |
1 |
47.0198706239 |
40.46 |
KD |
190 |
2200 |
ITC |
25 |
NR |
-2010 |
-11.5789 |
3AQT
|
None
|
-0.614 |
Not in interface |
Q8NR95
|
CORYNEBACTERIUM GLUTAMICUM |
TRANSCRIPTION |
X-RAY DIFFRACTION |
2.5 |
0.212 |
0.245 |
DIMERIC (AUTHOR) |
21559286
|
Cellular retinoic acid-binding protein 2 |
L111R/E121L/V54T |
YES |
A |
2.5573200000000003 |
nan |
nan |
nan |
REA " |
RETINOIC ACID |
C20 H28 O2 |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C |
Bound ligand |
NON-POLYMER |
300.435 |
22 |
5.6026 |
1 |
1 |
5 |
1 |
134.175060739 |
37.3 |
KD |
250 |
100 |
Competitive Binding |
NR |
NR |
150 |
2.50 |
3CWK
|
None
|
NA |
Not in interface |
P29373
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.12 |
0.16699999999999998 |
MONOMERIC (AUTHOR) |
8999826
|
Cellular retinoic acid-binding protein 2 |
T54V/Y134F |
YES |
A |
3.48949 |
No reference PDB |
No reference PDB |
No reference PDB |
REA " |
RETINOIC ACID |
C20 H28 O2 |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C |
Bound ligand |
NON-POLYMER |
300.435 |
22 |
5.6026 |
1 |
1 |
5 |
1 |
134.175060739 |
37.3 |
KD |
1000 |
250 |
Competitive Binding |
NR |
NR |
750 |
4 |
None
|
3CWK
|
NA |
Not in interface |
P29373
|
HOMO SAPIENS |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
1.6 |
0.12 |
0.16699999999999998 |
MONOMERIC (AUTHOR) |
8999826
|
HIV-1 protease subtype B |
D25N/V82A |
YES |
A |
2.4938599999999997 |
No reference PDB |
No reference PDB |
No reference PDB |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
0.0150 |
0.120 |
Kinetic |
NR |
NR |
-0.1050 |
-8 |
None
|
1N49
|
NA |
Not in interface |
P03369
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.2 |
0.223 |
0.284 |
DIMERIC (AUTHOR) |
15056001
|
HIV-1 protease (subtype B) |
M46I |
NO |
A |
7.156460000000001 |
52.1% |
extended strand |
no hbonds |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
932 |
624 |
kinetic |
37 |
4.7 |
308 |
1.4936 |
1SH9
|
None
|
-0.194 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.213 |
0.27899999999999997 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I |
NO |
A |
7.60188 |
41.2% |
extended strand |
no hbonds |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
932 |
165 |
kinetic |
37 |
4.7 |
767 |
5.6485 |
1SH9
|
None
|
-0.08 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.213 |
0.27899999999999997 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I/M46I |
NO |
A |
7.156460000000001 |
nan |
nan |
nan |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
932 |
345 |
kinetic |
37 |
4.7 |
587 |
2.7014 |
1SH9
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.213 |
0.27899999999999997 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I/V84I |
YES |
A |
4.27546 |
nan |
nan |
nan |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
932 |
30 |
kinetic |
37 |
4.7 |
902 |
31.0667 |
1SH9
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.213 |
0.27899999999999997 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V54I/V84I/M46I |
YES |
A |
4.27546 |
nan |
nan |
nan |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
932 |
65 |
kinetic |
37 |
4.7 |
867 |
14.3385 |
1SH9
|
None
|
NA |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.213 |
0.27899999999999997 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 protease (subtype B) |
V84I |
YES |
A |
4.27546 |
18.8% |
extended strand |
no hbonds |
RIT " |
Ritonavir |
C37 H48 N6 O5 S2 |
CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O |
Bound ligand |
peptide-like |
720.944 |
50 |
5.6014 |
9 |
4 |
22 |
4 |
302.058373917 |
145.78 |
Ki |
932 |
109 |
kinetic |
37 |
4.7 |
823 |
8.5505 |
1SH9
|
None
|
-0.721 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.5 |
0.213 |
0.27899999999999997 |
DIMERIC (AUTHOR) |
15379553
|
HIV-1 Protease PR |
G48V |
YES |
A |
3.18105 |
3.1% |
extended strand |
no hbonds |
ROC " |
Saquinavir |
C38 H50 N6 O5 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
Bound ligand |
peptide-like |
670.841 |
49 |
3.0924 |
7 |
5 |
16 |
5 |
287.961449233 |
166.75 |
Ki |
0.420 |
36 |
Kinetic |
26 |
5.6 |
-35.580 |
-85.7143 |
3OXC
|
None
|
0.166 |
Not in interface |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.16 |
0.13699999999999998 |
0.17800000000000002 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I50V |
YES |
A |
3.36016 |
71.5% |
h-bonded turn |
no hbonds |
ROC " |
Saquinavir |
C38 H50 N6 O5 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
Bound ligand |
peptide-like |
670.841 |
49 |
3.0924 |
7 |
5 |
16 |
5 |
287.961449233 |
166.75 |
Ki |
0.420 |
10 |
Kinetic |
26 |
5.6 |
-9.580 |
-23.8095 |
3OXC
|
3CYX
|
-0.653 |
-0.428 |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.16 |
0.13699999999999998 |
0.17800000000000002 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I54M |
NO |
A |
7.533930000000001 |
47.1% |
extended strand |
no hbonds |
ROC " |
Saquinavir |
C38 H50 N6 O5 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
Bound ligand |
peptide-like |
670.841 |
49 |
3.0924 |
7 |
5 |
16 |
5 |
287.961449233 |
166.75 |
Ki |
0.420 |
2.20 |
Kinetic |
26 |
5.6 |
-1.780 |
-5.2381 |
3OXC
|
3D1X
|
-0.465 |
Not in interface |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.16 |
0.13699999999999998 |
0.17800000000000002 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I54V |
NO |
A |
7.533930000000001 |
47.1% |
extended strand |
no hbonds |
ROC " |
Saquinavir |
C38 H50 N6 O5 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
Bound ligand |
peptide-like |
670.841 |
49 |
3.0924 |
7 |
5 |
16 |
5 |
287.961449233 |
166.75 |
Ki |
0.420 |
6 |
Kinetic |
26 |
5.6 |
-5.580 |
-14.2857 |
3OXC
|
3D1Y
|
-0.655 |
Not in interface |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.16 |
0.13699999999999998 |
0.17800000000000002 |
DIMERIC (AUTHOR) |
18597780
|
HIV-1 Protease PR |
I84V |
YES |
A |
3.27046 |
6.5% |
extended strand |
no hbonds |
ROC " |
Saquinavir |
C38 H50 N6 O5 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
Bound ligand |
peptide-like |
670.841 |
49 |
3.0924 |
7 |
5 |
16 |
5 |
287.961449233 |
166.75 |
Ki |
3.90 |
4.30 |
Kinetic |
37 |
5.6 |
-0.40 |
-1.1026 |
3OXC
|
2NNP
|
-1.491 |
Not in interface |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.16 |
0.13699999999999998 |
0.17800000000000002 |
DIMERIC (AUTHOR) |
17243183
|
HIV-1 Protease PR |
V82A |
YES |
A |
4.256880000000001 |
31.4% |
bend |
no hbonds |
ROC " |
Saquinavir |
C38 H50 N6 O5 |
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O |
Bound ligand |
peptide-like |
670.841 |
49 |
3.0924 |
7 |
5 |
16 |
5 |
287.961449233 |
166.75 |
Ki |
3.90 |
4.30 |
Kinetic |
37 |
5.6 |
-0.40 |
-1.1026 |
3OXC
|
2NMZ
|
-1.196 |
-0.498 |
Q7SSI0
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.16 |
0.13699999999999998 |
0.17800000000000002 |
DIMERIC (AUTHOR) |
17243183
|
Acetyl-coenzyme A carboxylase |
E477R |
YES |
A |
4.3318 |
25% |
extended strand |
unsaturated |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
2 |
24.70 |
Radioactive |
25 |
7 |
-22.70 |
-12.350 |
1W96
|
None
|
0.444 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
E477R |
YES |
A |
4.3318 |
25% |
extended strand |
unsaturated |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
3.90 |
274 |
Tryptophan fluorescence |
NR |
8 |
-270.10 |
-70.2564 |
1W96
|
None
|
0.444 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
F510I |
YES |
A |
3.46844 |
1.2% |
extended strand |
no hbonds |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
2 |
5.70 |
Radioactive |
25 |
7 |
-3.70 |
-2.850 |
1W96
|
None
|
-1.321 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
F510I |
YES |
A |
3.46844 |
1.2% |
extended strand |
no hbonds |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
3.90 |
10.60 |
Tryptophan fluorescence |
NR |
8 |
-6.70 |
-2.7179 |
1W96
|
None
|
-1.321 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
I69E |
YES |
A |
3.7909699999999997 |
15.5% |
alpha helix |
no hbonds |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
3.90 |
104 |
Tryptophan fluorescence |
NR |
8 |
-100.10 |
-26.6667 |
1W96
|
None
|
-1.216 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
K73R |
YES |
A |
3.09259 |
2.9% |
alpha helix |
unsaturated |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
3.90 |
2006 |
Tryptophan fluorescence |
NR |
8 |
-2002.10 |
-514.3590 |
1W96
|
None
|
-1.117 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
N485G |
YES |
A |
3.8349300000000004 |
50% |
loop or irregular |
unsaturated |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
2 |
2.70 |
Radioactive |
25 |
7 |
-0.70 |
-1.350 |
1W96
|
None
|
-1.094 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Acetyl-coenzyme A carboxylase |
N485G |
YES |
A |
3.8349300000000004 |
50% |
loop or irregular |
unsaturated |
S1A " |
Soraphen A |
C29 H44 O8 |
C[C@H]1C=C[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)c3ccccc3)OC)OC |
Bound ligand |
NON-POLYMER |
520.655 |
37 |
3.4783 |
8 |
2 |
4 |
3 |
220.441522163 |
103.68 |
KD |
3.90 |
55 |
Tryptophan fluorescence |
NR |
8 |
-51.10 |
-14.1026 |
1W96
|
None
|
-1.094 |
Not in interface |
Q00955
|
SACCHAROMYCES CEREVISIAE |
LIGASE |
X-RAY DIFFRACTION |
1.8 |
0.195 |
0.23 |
MONOMERIC (AUTHOR) |
15610732
|
Arginase-01 |
A135S |
YES |
A |
4.03308 |
1.5% |
loop or irregular |
no hbonds |
S2C " |
S-2-(BORONOETHYL)-L-CYSTEINE |
C5 H13 B N O5 S |
[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O |
Amino Acid |
L-PEPTIDE LINKING |
210.036 |
13 |
-1.9527 |
6 |
5 |
6 |
0 |
79.7634906362 |
124.01 |
Ki |
4500 |
125 |
Kinetic |
NR |
9 |
4375 |
36 |
3E9B
|
None
|
-1.065 |
Not in interface |
P07824
|
RATTUS NORVEGICUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.15 |
0.21600000000000003 |
0.27399999999999997 |
TRIMERIC (AUTHOR) |
19093830
|
Arginase-01 |
A135T/N130A |
YES |
A |
2.7044799999999998 |
nan |
nan |
nan |
S2C " |
S-2-(BORONOETHYL)-L-CYSTEINE |
C5 H13 B N O5 S |
[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O |
Amino Acid |
L-PEPTIDE LINKING |
210.036 |
13 |
-1.9527 |
6 |
5 |
6 |
0 |
79.7634906362 |
124.01 |
Ki |
4500 |
13000 |
Kinetic |
NR |
9 |
-8500 |
-2.8889 |
3E9B
|
None
|
NA |
Not in interface |
P07824
|
RATTUS NORVEGICUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.15 |
0.21600000000000003 |
0.27399999999999997 |
TRIMERIC (AUTHOR) |
19093830
|
Arginase-01 |
T135A |
YES |
A |
4.03308 |
No reference PDB |
No reference PDB |
No reference PDB |
S2C " |
S-2-(BORONOETHYL)-L-CYSTEINE |
C5 H13 B N O5 S |
[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O |
Amino Acid |
L-PEPTIDE LINKING |
210.036 |
13 |
-1.9527 |
6 |
5 |
6 |
0 |
79.7634906362 |
124.01 |
Ki |
400 |
4500 |
Kinetic |
NR |
9 |
-4100 |
-11.250 |
None
|
3E9B
|
NA |
Not in interface |
P07824
|
RATTUS NORVEGICUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.15 |
0.21600000000000003 |
0.27399999999999997 |
TRIMERIC (AUTHOR) |
19093830
|
3-phosphoshikimate 1-carboxyvinyltransferase |
P101L |
NO |
A |
5.9938199999999995 |
No reference PDB |
No reference PDB |
No reference PDB |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
60000 |
100000 |
Kinetic |
25 |
7.5 |
-40000 |
-1.6667 |
None
|
2QFQ
|
NA |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.5 |
0.16399999999999998 |
0.182 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
P101S |
NO |
A |
7.04546 |
4.5% |
alpha helix |
no hbonds |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
48000 |
71000 |
Kinetic |
NR |
7.5 |
-23000 |
-1.4792 |
1G6T
|
2QFS
|
-2.744 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.155 |
0.185 |
MONOMERIC (AUTHOR) |
19211556
|
3-phosphoshikimate 1-carboxyvinyltransferase |
P101S |
NO |
A |
6.77982 |
No reference PDB |
No reference PDB |
No reference PDB |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
60000 |
80000 |
Kinetic |
25 |
7.5 |
-20000 |
-1.3333 |
None
|
2QFS
|
NA |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.55 |
0.159 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
S101A |
NO |
A |
6.77982 |
6.8% |
alpha helix |
no hbonds |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
80000 |
60000 |
Kinetic |
25 |
7.5 |
20000 |
1.3333 |
2QFS
|
None
|
-0.36 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.55 |
0.159 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
S101G |
NO |
A |
6.77982 |
6.8% |
alpha helix |
no hbonds |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
80000 |
60000 |
Kinetic |
25 |
7.5 |
20000 |
1.3333 |
2QFS
|
None
|
-1.074 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.55 |
0.159 |
0.18100000000000002 |
MONOMERIC (AUTHOR) |
17855366
|
3-phosphoshikimate 1-carboxyvinyltransferase |
T97I |
YES |
A |
3.4310099999999997 |
3.2% |
alpha helix |
no hbonds |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
48000 |
77000 |
Kinetic |
NR |
7.5 |
-29000 |
-1.6042 |
1G6T
|
3FJX
|
0.452 |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.155 |
0.185 |
MONOMERIC (AUTHOR) |
19211556
|
3-phosphoshikimate 1-carboxyvinyltransferase |
T97I/P101S |
YES |
A |
3.4310099999999997 |
nan |
nan |
nan |
S3P " |
S3P |
C7 H11 O8 P |
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O |
Bound ligand |
NON-POLYMER |
254.131 |
16 |
-1.3992 |
5 |
5 |
3 |
1 |
90.0293162935 |
144.52 |
Km |
48000 |
71000 |
Kinetic |
NR |
7.5 |
-23000 |
-1.4792 |
1G6T
|
3FK0
|
NA |
Not in interface |
P0A6D3
|
ESCHERICHIA COLI |
TRANSFERASE |
X-RAY DIFFRACTION |
1.6 |
0.155 |
0.185 |
MONOMERIC (AUTHOR) |
19211556
|
Phosphoethanolamine N-methyltransferase |
H132A |
YES |
A |
3.58869 |
4.6% |
310 helix |
no hbonds |
SAH " |
AdoCys |
C14 H20 N6 O5 S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N |
Bound ligand |
L-PEPTIDE LINKING |
384.411 |
26 |
-1.7615 |
11 |
5 |
7 |
3 |
151.930451383 |
182.63 |
KD |
7900 |
12200 |
ITC |
20 |
NR |
-4300 |
-1.5443 |
3UJB
|
None
|
-1.803 |
Not in interface |
Q6T755
|
PLASMODIUM FALCIPARUM |
TRANSFERASE |
X-RAY DIFFRACTION |
1.52 |
0.172 |
0.19699999999999998 |
MONOMERIC (AUTHOR) |
22117061
|
Phosphoethanolamine N-methyltransferase |
Y19F |
YES |
A |
3.4790400000000004 |
0% |
h-bonded turn |
saturated |
SAH " |
AdoCys |
C14 H20 N6 O5 S |
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N |
Bound ligand |
L-PEPTIDE LINKING |
384.411 |
26 |
-1.7615 |
11 |
5 |
7 |
3 |
151.930451383 |
182.63 |
KD |
7900 |
12000 |
ITC |
20 |
NR |
-4100 |
-1.5190 |
3UJB
|
None
|
-1.02 |
Not in interface |
Q6T755
|
PLASMODIUM FALCIPARUM |
TRANSFERASE |
X-RAY DIFFRACTION |
1.52 |
0.172 |
0.19699999999999998 |
MONOMERIC (AUTHOR) |
22117061
|
Aldose reductase |
L300P/M301L |
YES |
A |
4.1521099999999995 |
nan |
nan |
nan |
SBI " |
Sorbinil |
C11 H9 F N2 O3 |
c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
236.199 |
17 |
0.5345 |
3 |
2 |
0 |
3 |
95.9463005842 |
67.43 |
KD |
253 |
156 |
ITC |
24.85 |
8 |
97 |
1.6218 |
2PDK
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.55 |
0.159 |
0.201 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L301M |
NO |
A |
7.03671 |
No reference PDB |
No reference PDB |
No reference PDB |
SBI " |
Sorbinil |
C11 H9 F N2 O3 |
c1cc2c(cc1F)[C@@]3(CCO2)C(=O)NC(=O)N3 |
Bound ligand |
NON-POLYMER |
236.199 |
17 |
0.5345 |
3 |
2 |
0 |
3 |
95.9463005842 |
67.43 |
KD |
215 |
253 |
ITC |
24.85 |
8 |
-38 |
-1.1767 |
None
|
2PDK
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.55 |
0.159 |
0.201 |
MONOMERIC (AUTHOR) |
18495158
|
Phenylethanolamine N-methyltransferase |
D267A |
YES |
A |
3.61078 |
1.5% |
residue in isolated beta-bridge |
unsaturated |
SKA " |
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline |
C9 H9 Cl2 N |
c1cc(c(c2c1CCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
202.08 |
12 |
2.4872 |
1 |
1 |
0 |
2 |
81.6767929465 |
12.03 |
Ki |
1.550 |
999 |
Kinetic |
30 |
8 |
-997.450 |
-644.5161 |
1YZ3
|
None
|
-0.961 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.214 |
0.243 |
DIMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
E219A |
YES |
A |
2.7733 |
0.9% |
loop or irregular |
unsaturated |
SKA " |
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline |
C9 H9 Cl2 N |
c1cc(c(c2c1CCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
202.08 |
12 |
2.4872 |
1 |
1 |
0 |
2 |
81.6767929465 |
12.03 |
Ki |
1.550 |
1375 |
Kinetic |
30 |
8 |
-1373.450 |
-887.0968 |
1YZ3
|
None
|
-3.171 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.214 |
0.243 |
DIMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
3.54711 |
1.1% |
alpha helix |
unsaturated |
SKA " |
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline |
C9 H9 Cl2 N |
c1cc(c(c2c1CCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
202.08 |
12 |
2.4872 |
1 |
1 |
0 |
2 |
81.6767929465 |
12.03 |
Ki |
1.550 |
26.50 |
Kinetic |
30 |
8 |
-24.950 |
-17.0968 |
1YZ3
|
None
|
-0.87 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.214 |
0.243 |
DIMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
V53A |
YES |
A |
3.4484800000000004 |
1.3% |
alpha helix |
no hbonds |
SKA " |
7,8-dichloro-1,2,3,4-tetrahydroisoquinoline |
C9 H9 Cl2 N |
c1cc(c(c2c1CCNC2)Cl)Cl |
Bound ligand |
NON-POLYMER |
202.08 |
12 |
2.4872 |
1 |
1 |
0 |
2 |
81.6767929465 |
12.03 |
Ki |
1.550 |
19 |
Kinetic |
30 |
8 |
-17.450 |
-12.2581 |
1YZ3
|
None
|
-2.185 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.214 |
0.243 |
DIMERIC (AUTHOR) |
16279783
|
cAMP-dependent protein kinase catalytic subunit alpha |
K47R/L95Q/M120L/V123A/Q181K/T183A |
YES |
A |
2.80931 |
No reference PDB |
No reference PDB |
No reference PDB |
SKE " |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15 H12 F2 N6 O3 S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
Bound ligand |
NON-POLYMER |
394.356 |
27 |
2.2988 |
8 |
3 |
5 |
3 |
151.22042746 |
145.99 |
Ki |
6100 |
297 |
Kinetic |
NR |
6.8 |
5803 |
20.5387 |
None
|
3AMA
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.75 |
0.196 |
0.223 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
Q95L/L120M/A123V |
YES |
A |
2.80931 |
nan |
nan |
nan |
SKE " |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15 H12 F2 N6 O3 S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
Bound ligand |
NON-POLYMER |
394.356 |
27 |
2.2988 |
8 |
3 |
5 |
3 |
151.22042746 |
145.99 |
Ki |
297 |
600 |
Kinetic |
NR |
6.8 |
-303 |
-2.0202 |
3AMA
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.75 |
0.196 |
0.223 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/L120M/A123V |
YES |
A |
2.80931 |
nan |
nan |
nan |
SKE " |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15 H12 F2 N6 O3 S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
Bound ligand |
NON-POLYMER |
394.356 |
27 |
2.2988 |
8 |
3 |
5 |
3 |
151.22042746 |
145.99 |
Ki |
297 |
1200 |
Kinetic |
NR |
6.8 |
-903 |
-4.0404 |
3AMA
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.75 |
0.196 |
0.223 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/Q95L/A123V |
YES |
A |
2.80931 |
nan |
nan |
nan |
SKE " |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15 H12 F2 N6 O3 S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
Bound ligand |
NON-POLYMER |
394.356 |
27 |
2.2988 |
8 |
3 |
5 |
3 |
151.22042746 |
145.99 |
Ki |
297 |
600 |
Kinetic |
NR |
6.8 |
-303 |
-2.0202 |
3AMA
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.75 |
0.196 |
0.223 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/Q95L/L120M |
YES |
A |
3.62036 |
nan |
nan |
nan |
SKE " |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15 H12 F2 N6 O3 S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
Bound ligand |
NON-POLYMER |
394.356 |
27 |
2.2988 |
8 |
3 |
5 |
3 |
151.22042746 |
145.99 |
Ki |
297 |
1300 |
Kinetic |
NR |
6.8 |
-1003 |
-4.3771 |
3AMA
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.75 |
0.196 |
0.223 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/Q95L/L120M/A123V |
YES |
A |
2.80931 |
nan |
nan |
nan |
SKE " |
4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]- 1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide |
C15 H12 F2 N6 O3 S |
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F |
Bound ligand |
NON-POLYMER |
394.356 |
27 |
2.2988 |
8 |
3 |
5 |
3 |
151.22042746 |
145.99 |
Ki |
297 |
1000 |
Kinetic |
NR |
6.8 |
-703 |
-3.3670 |
3AMA
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
1.75 |
0.196 |
0.223 |
DIMERIC (AUTHOR) |
21774789
|
Phenylethanolamine N-methyltransferase |
D267A |
YES |
A |
3.2853199999999996 |
1.6% |
residue in isolated beta-bridge |
unsaturated |
SKF " |
1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide |
C9 H12 N2 O2 S |
c1cc2c(cc1S(=O)(=O)N)CNCC2 |
Bound ligand |
NON-POLYMER |
212.269 |
14 |
0.9086 |
3 |
2 |
1 |
2 |
83.1709270822 |
72.19 |
Ki |
120 |
321000 |
Kinetic |
30 |
8 |
-320880 |
-2675 |
1HNN
|
None
|
-0.775 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.23 |
0.273 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
E219A |
YES |
A |
2.8184099999999996 |
2.5% |
loop or irregular |
unsaturated |
SKF " |
1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide |
C9 H12 N2 O2 S |
c1cc2c(cc1S(=O)(=O)N)CNCC2 |
Bound ligand |
NON-POLYMER |
212.269 |
14 |
0.9086 |
3 |
2 |
1 |
2 |
83.1709270822 |
72.19 |
Ki |
120 |
189000 |
Kinetic |
30 |
8 |
-188880 |
-1575 |
1HNN
|
None
|
-3.098 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.23 |
0.273 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
2.5678400000000003 |
0.5% |
alpha helix |
unsaturated |
SKF " |
1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide |
C9 H12 N2 O2 S |
c1cc2c(cc1S(=O)(=O)N)CNCC2 |
Bound ligand |
NON-POLYMER |
212.269 |
14 |
0.9086 |
3 |
2 |
1 |
2 |
83.1709270822 |
72.19 |
Ki |
120 |
6900 |
Kinetic |
30 |
8 |
-6780 |
-57.50 |
1HNN
|
None
|
-1.209 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.23 |
0.273 |
MONOMERIC (AUTHOR) |
16279783
|
Phenylethanolamine N-methyltransferase |
V53A |
YES |
A |
3.31521 |
0.3% |
alpha helix |
no hbonds |
SKF " |
1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid amide |
C9 H12 N2 O2 S |
c1cc2c(cc1S(=O)(=O)N)CNCC2 |
Bound ligand |
NON-POLYMER |
212.269 |
14 |
0.9086 |
3 |
2 |
1 |
2 |
83.1709270822 |
72.19 |
Ki |
120 |
620 |
Kinetic |
30 |
8 |
-500 |
-5.1667 |
1HNN
|
None
|
-2.188 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.23 |
0.273 |
MONOMERIC (AUTHOR) |
16279783
|
Phosphoenolpyruvate carboxykinase, cytosolic [GTP] |
A467G |
YES |
A |
3.37848 |
1.6% |
bend |
no hbonds |
SPV " |
Beta-sulfopyruvate |
C3 H4 O6 S |
C(C(=O)C(=O)O)S(=O)(=O)O |
Bound ligand |
NON-POLYMER |
168.125 |
10 |
-0.3913 |
4 |
2 |
3 |
0 |
56.2150492189 |
108.74 |
KD |
26000 |
50000 |
Fluorescence Quenching |
15 |
7.5 |
-24000 |
-1.9231 |
3DT7
|
3MOE
|
-1.164 |
Not in interface |
P07379
|
RATTUS NORVEGICUS |
LYASE |
X-RAY DIFFRACTION |
1.5 |
0.174 |
0.209 |
DIMERIC (AUTHOR) |
20476774
|
D7R4 Protein |
D111L |
YES |
A |
2.8136400000000004 |
12.3% |
alpha helix |
unsaturated |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
270 |
ITC |
30 |
7.4 |
-267.60 |
-112.50 |
2QEH
|
None
|
2.808 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
D139L |
YES |
A |
4.7565 |
20% |
alpha helix |
saturated |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
270 |
ITC |
30 |
7.4 |
-267.60 |
-112.50 |
2QEH
|
None
|
0.869 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
E114L |
YES |
A |
2.73222 |
3.5% |
alpha helix |
unsaturated |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
7800 |
ITC |
30 |
7.4 |
-7797.60 |
-3250 |
2QEH
|
None
|
1.953 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
E7L |
YES |
A |
2.71425 |
8.2% |
alpha helix |
unsaturated |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
84 |
ITC |
30 |
7.4 |
-81.60 |
-35 |
2QEH
|
None
|
1.045 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
E7L/H35L |
YES |
A |
2.71425 |
nan |
nan |
nan |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
360 |
ITC |
30 |
7.4 |
-357.60 |
-150 |
2QEH
|
None
|
NA |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
H35L |
YES |
A |
2.90988 |
6.4% |
alpha helix |
no hbonds |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
0.10 |
ITC |
30 |
7.4 |
2.30 |
24 |
2QEH
|
None
|
-0.002 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
Y94L |
YES |
A |
3.10725 |
1.7% |
alpha helix |
no hbonds |
SRO " |
Serotonin |
C10 H12 N2 O |
c1cc2c(cc1O)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
176.215 |
13 |
0.8928 |
2 |
3 |
2 |
2 |
76.1862367502 |
62.04 |
KD |
2.40 |
6.40 |
ITC |
30 |
7.4 |
-4 |
-2.6667 |
2QEH
|
None
|
-0.805 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
LIGAND BINDING PROTEIN |
X-RAY DIFFRACTION |
2.1 |
0.193 |
0.23800000000000002 |
MONOMERIC (AUTHOR) |
17928288
|
SERUM ALBUMIN |
R218H |
YES |
A |
3.01811 |
9.6% |
alpha helix |
no hbonds |
T44 " |
3,5,3',5'-TETRAIODO-L-THYRONINE |
C15 H11 I4 N O4 |
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
776.87 |
24 |
4.5573 |
4 |
3 |
5 |
2 |
192.834101684 |
92.78 |
KD |
2300 |
170 |
Tryptophan fluorescence |
NR |
7.4 |
2130 |
13.5294 |
1HK1
|
1HK2
|
-1.953 |
Not in interface |
P02768
|
HOMO SAPIENS |
PLASMA PROTEIN |
X-RAY DIFFRACTION |
2.65 |
0.2 |
0.252 |
MONOMERIC (AUTHOR) |
12743361
|
SERUM ALBUMIN |
R218P |
YES |
A |
3.01811 |
9.6% |
alpha helix |
no hbonds |
T44 " |
3,5,3',5'-TETRAIODO-L-THYRONINE |
C15 H11 I4 N O4 |
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
776.87 |
24 |
4.5573 |
4 |
3 |
5 |
2 |
192.834101684 |
92.78 |
KD |
2300 |
260 |
Tryptophan fluorescence |
NR |
7.4 |
2040 |
8.8462 |
1HK1
|
1HK3
|
-1.238 |
Not in interface |
P02768
|
HOMO SAPIENS |
PLASMA PROTEIN |
X-RAY DIFFRACTION |
2.65 |
0.2 |
0.252 |
MONOMERIC (AUTHOR) |
12743361
|
SERUM ALBUMIN |
R218H |
NO |
A |
8.921660000000001 |
13.7% |
alpha helix |
unsaturated |
T44 " |
3,5,3',5'-TETRAIODO-L-THYRONINE in presence of MYRISTIC ACID |
C15 H11 I4 N O4 |
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N |
Bound ligand |
NON-POLYMER |
776.87 |
24 |
4.5573 |
4 |
3 |
5 |
2 |
192.834101684 |
92.78 |
KD |
4900 |
5720 |
Tryptophan fluorescence |
NR |
7.4 |
-820 |
-1.1673 |
1HK4
|
1HK5
|
-2.114 |
Not in interface |
P02768
|
HOMO SAPIENS |
PLASMA PROTEIN |
X-RAY DIFFRACTION |
2.4 |
0.21600000000000003 |
0.267 |
MONOMERIC (AUTHOR) |
12743361
|
Enoyl-ACP reductase (A372M) |
M372A/K316A |
YES |
A |
4.52607 |
nan |
nan |
nan |
TCL " |
Triclosan |
C12 H7 Cl3 O2 |
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl |
Bound ligand |
NON-POLYMER |
289.542 |
17 |
5.1447 |
2 |
1 |
2 |
2 |
113.306074988 |
29.46 |
Ki |
28 |
38 |
Kinetic |
NR |
7.5 |
-10 |
-1.3571 |
3AM3
|
3AM5
|
NA |
Not in interface |
Q9BJJ9
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.5 |
0.18100000000000002 |
0.24 |
TETRAMERIC (AUTHOR) |
21280175
|
Enoyl-ACP reductase (A372M) |
M372V |
YES |
A |
4.52607 |
20% |
alpha helix |
no hbonds |
TCL " |
Triclosan |
C12 H7 Cl3 O2 |
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl |
Bound ligand |
NON-POLYMER |
289.542 |
17 |
5.1447 |
2 |
1 |
2 |
2 |
113.306074988 |
29.46 |
Ki |
28 |
18 |
Kinetic |
NR |
7.5 |
10 |
1.5556 |
3AM3
|
None
|
-0.22 |
Not in interface |
Q9BJJ9
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.5 |
0.18100000000000002 |
0.24 |
TETRAMERIC (AUTHOR) |
21280175
|
2-OXOISOVALERATE DEHYDROGENASE ALPHA SUBUNIT |
R287A |
NO |
A |
5.85802 |
No reference PDB |
No reference PDB |
No reference PDB |
TDP " |
THIAMIN DIPHOSPHATE |
C12 H18 N4 O7 P2 S |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] |
Bound ligand |
NON-POLYMER |
424.306 |
26 |
0.20974 |
9 |
3 |
8 |
2 |
152.871390359 |
171.8 |
KD |
1600 |
104800 |
Tryptophan fluorescence |
25 |
7.5 |
-103200 |
-65.50 |
None
|
1V11
|
NA |
Not in interface |
P12694
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.95 |
0.138 |
0.171 |
TETRAMERIC (AUTHOR) |
15166214
|
2-oxoisovalerate dehydrogenase alpha subunit |
S292D |
NO |
A |
7.224360000000001 |
5.2% |
loop or irregular |
no hbonds |
TDP " |
THIAMIN DIPHOSPHATE |
C12 H18 N4 O7 P2 S |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] |
Bound ligand |
NON-POLYMER |
424.306 |
26 |
0.20974 |
9 |
3 |
8 |
2 |
152.871390359 |
171.8 |
KD |
1600 |
40300 |
Fluorescence Quenching |
NR |
7.5 |
-38700 |
-25.1875 |
1U5B
|
1X7Z
|
-1.943 |
Not in interface |
P12694
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.83 |
0.156 |
0.193 |
TETRAMERIC (AUTHOR) |
15576032
|
2-oxoisovalerate dehydrogenase alpha subunit |
S292E |
NO |
A |
7.224360000000001 |
5.2% |
loop or irregular |
no hbonds |
TDP " |
THIAMIN DIPHOSPHATE |
C12 H18 N4 O7 P2 S |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] |
Bound ligand |
NON-POLYMER |
424.306 |
26 |
0.20974 |
9 |
3 |
8 |
2 |
152.871390359 |
171.8 |
KD |
1600 |
52600 |
Fluorescence Quenching |
NR |
7.5 |
-51000 |
-32.8750 |
1U5B
|
1X7X
|
-2.061 |
Not in interface |
P12694
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.83 |
0.156 |
0.193 |
TETRAMERIC (AUTHOR) |
15576032
|
2-oxoisovalerate dehydrogenase alpha subunit |
S292N |
NO |
A |
7.224360000000001 |
5.2% |
loop or irregular |
no hbonds |
TDP " |
THIAMIN DIPHOSPHATE |
C12 H18 N4 O7 P2 S |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] |
Bound ligand |
NON-POLYMER |
424.306 |
26 |
0.20974 |
9 |
3 |
8 |
2 |
152.871390359 |
171.8 |
KD |
1600 |
54400 |
Fluorescence Quenching |
NR |
7.5 |
-52800 |
-34 |
1U5B
|
1X7Y
|
-1.325 |
Not in interface |
P12694
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.83 |
0.156 |
0.193 |
TETRAMERIC (AUTHOR) |
15576032
|
2-oxoisovalerate dehydrogenase alpha subunit |
S292Q |
NO |
A |
7.224360000000001 |
5.2% |
loop or irregular |
no hbonds |
TDP " |
THIAMIN DIPHOSPHATE |
C12 H18 N4 O7 P2 S |
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO[P@@](=O)(O)O[P@](=O)(O)[O-] |
Bound ligand |
NON-POLYMER |
424.306 |
26 |
0.20974 |
9 |
3 |
8 |
2 |
152.871390359 |
171.8 |
KD |
1600 |
60900 |
Fluorescence Quenching |
NR |
7.5 |
-59300 |
-38.0625 |
1U5B
|
1X7W
|
-1.43 |
Not in interface |
P12694
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.83 |
0.156 |
0.193 |
TETRAMERIC (AUTHOR) |
15576032
|
Proline dehydrogenase |
S540A |
YES |
A |
4.2003699999999995 |
1.9% |
extended strand |
no hbonds |
TFB " |
TETRAHYDROFURAN-2-CARBOXYLIC ACID |
C5 H8 O3 |
C1C[C@H](OC1)C(=O)O |
Bound ligand |
NON-POLYMER |
116.115 |
8 |
0.25 |
2 |
1 |
1 |
1 |
47.2624894136 |
46.53 |
Ki |
1500000 |
7900000 |
Kinetic |
25 |
NR |
-6400000 |
-5.2667 |
3E2R
|
None
|
-0.373 |
Not in interface |
P09546
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.198 |
0.22699999999999998 |
MONOMERIC (AUTHOR) |
19140736
|
Proline dehydrogenase |
Y540S |
YES |
A |
4.2003699999999995 |
No reference PDB |
No reference PDB |
No reference PDB |
TFB " |
TETRAHYDROFURAN-2-CARBOXYLIC ACID |
C5 H8 O3 |
C1C[C@H](OC1)C(=O)O |
Bound ligand |
NON-POLYMER |
116.115 |
8 |
0.25 |
2 |
1 |
1 |
1 |
47.2624894136 |
46.53 |
Ki |
84000 |
1500000 |
Kinetic |
25 |
NR |
-1416000 |
-17.8571 |
None
|
3E2R
|
NA |
Not in interface |
P09546
|
ESCHERICHIA COLI |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.85 |
0.198 |
0.22699999999999998 |
MONOMERIC (AUTHOR) |
19140736
|
THYMIDINE KINASE |
Y101F |
YES |
A |
3.59111 |
2% |
alpha helix |
no hbonds |
TMC " |
1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX- 2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE |
C12 H16 N2 O4 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@H]2C3)CO)O |
Bound ligand |
NON-POLYMER |
252.266 |
18 |
-1.33258 |
5 |
3 |
2 |
3 |
102.900056881 |
95.32 |
Ki |
11400 |
51500 |
Kinetics |
NR |
7.2 |
-40100 |
-4.5175 |
1E2K
|
1E2L
|
-0.766 |
Not in interface |
P03176
|
HERPES SIMPLEX VIRUS (TYPE 1/ STRAIN |
TRANSFERASE |
X-RAY DIFFRACTION |
1.7 |
0.209 |
0.252 |
DIMERIC (AUTHOR) |
10924157
|
CYTOCHROME P450CAM |
F87W/Y96F/V247L |
YES |
A |
3.3898099999999998 |
No reference PDB |
No reference PDB |
No reference PDB |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
1100 |
300 |
Spectral |
30 |
7.4 |
800 |
3.6667 |
None
|
1MPW
|
NA |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
L244A |
YES |
A |
3.26294 |
0.2% |
alpha helix |
no hbonds |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
240 |
Spectral |
30 |
7.4 |
60 |
1.250 |
1MPW
|
None
|
-2.504 |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
L247V |
YES |
A |
3.45344 |
0.4% |
alpha helix |
no hbonds |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
80 |
Spectral |
30 |
7.4 |
220 |
3.750 |
1MPW
|
None
|
-1.522 |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
L247V/L244A |
YES |
A |
3.26294 |
nan |
nan |
nan |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
260 |
Spectral |
30 |
7.4 |
40 |
1.1538 |
1MPW
|
None
|
NA |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
W87A/L247V |
YES |
A |
3.3898099999999998 |
nan |
nan |
nan |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
120 |
Spectral |
30 |
7.4 |
180 |
2.50 |
1MPW
|
None
|
NA |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
W87F |
YES |
A |
3.3898099999999998 |
0.8% |
bend |
saturated |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
140 |
Spectral |
30 |
7.4 |
160 |
2.1429 |
1MPW
|
None
|
-1.56 |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
W87F/L244A |
YES |
A |
3.26294 |
nan |
nan |
nan |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
150 |
Spectral |
30 |
7.4 |
150 |
2 |
1MPW
|
None
|
NA |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
W87F/L247V |
YES |
A |
3.3898099999999998 |
nan |
nan |
nan |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
150 |
Spectral |
30 |
7.4 |
150 |
2 |
1MPW
|
None
|
NA |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
CYTOCHROME P450CAM |
W87L/L247V |
YES |
A |
3.3898099999999998 |
nan |
nan |
nan |
TMH " |
(+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE |
C10 H16 |
CC1=CC[C@@H]2C[C@H]1C2(C)C |
Bound ligand |
NON-POLYMER |
136.234 |
10 |
2.9987 |
0 |
0 |
0 |
3 |
63.3224647182 |
0.0 |
KD |
300 |
100 |
Spectral |
30 |
7.4 |
200 |
3 |
1MPW
|
None
|
NA |
Not in interface |
P00183
|
PSEUDOMONAS PUTIDA |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.34 |
0.204 |
0.26899999999999996 |
MONOMERIC (AUTHOR) |
12526670
|
Phenylethanolamine N-methyltransferase |
K57A |
YES |
A |
3.716 |
0% |
alpha helix |
no hbonds |
TMJ " |
N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE- 7-SULFONAMIDE |
C15 H15 Cl N2 O2 S |
c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl |
Bound ligand |
NON-POLYMER |
322.81 |
21 |
3.7154 |
3 |
2 |
3 |
3 |
128.741259002 |
58.2 |
Ki |
210 |
1.30 |
Kinetic |
30 |
8 |
208.70 |
161.5385 |
2ONY
|
2ONZ
|
-1.114 |
Not in interface |
P11086
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.6 |
0.223 |
0.258 |
MONOMERIC (AUTHOR) |
17845018
|
Aldose reductase |
L301M |
NO |
A |
5.61371 |
81% |
310 helix |
no hbonds |
TOL " |
Tolrestat |
C16 H14 F3 N O3 S |
CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F)(F)F)OC |
Bound ligand |
NON-POLYMER |
357.347 |
24 |
3.4507 |
3 |
1 |
6 |
2 |
140.987241546 |
49.77 |
KD |
207 |
570 |
ITC |
24.85 |
8 |
-363 |
-2.7536 |
2FZD
|
2PDL
|
-0.315 |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.08 |
0.11 |
0.13699999999999998 |
MONOMERIC (AUTHOR) |
18495158
|
Dihydrofolate reductase |
F64S |
YES |
A |
3.5279300000000005 |
38.1% |
310 helix |
no hbonds |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
617 |
429 |
Kinetic |
37 |
7.4 |
188 |
1.4382 |
3N0H
|
None
|
-1.571 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.92 |
0.198 |
0.251 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
F64S |
YES |
A |
3.56736 |
38.5% |
310 helix |
no hbonds |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
584 |
593 |
Kinetic |
37 |
7.4 |
-9 |
-1.0154 |
3S3V
|
None
|
-1.454 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.53 |
0.191 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
F98Y |
YES |
X |
4.57894 |
0% |
alpha helix |
no hbonds |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
KD |
1 |
172.410 |
ITC |
NR |
7.5 |
-171.410 |
-172.410 |
3FRE
|
3FRB
|
-0.971 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.239 |
0.28 |
MONOMERIC (AUTHOR) |
19211577
|
Dihydrofolate reductase |
F98Y |
YES |
X |
4.57894 |
0% |
alpha helix |
no hbonds |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
6 |
100 |
Kinetic |
NR |
7.5 |
-94 |
-16.6667 |
3FRE
|
3FRB
|
-0.971 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.239 |
0.28 |
MONOMERIC (AUTHOR) |
19211577
|
Dihydrofolate reductase |
K35S |
YES |
A |
3.32196 |
35.3% |
alpha helix |
unsaturated |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
584 |
617 |
Kinetic |
37 |
7.4 |
-33 |
-1.0565 |
3S3V
|
3N0H
|
-1.569 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.53 |
0.191 |
0.21899999999999997 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
N64F |
NO |
A |
5.22357 |
51.1% |
310 helix |
saturated |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
4093 |
375 |
Kinetic |
37 |
7.4 |
3718 |
10.9147 |
2W3A
|
None
|
-0.523 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
N64S |
NO |
A |
5.22357 |
51.1% |
310 helix |
saturated |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
4093 |
738 |
Kinetic |
37 |
7.4 |
3355 |
5.5461 |
2W3A
|
None
|
-0.252 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35K |
NO |
A |
5.278919999999999 |
38.6% |
alpha helix |
saturated |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
4093 |
286 |
Kinetic |
37 |
7.4 |
3807 |
14.3112 |
2W3A
|
None
|
0.012 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
Q35S |
NO |
A |
5.278919999999999 |
38.6% |
alpha helix |
saturated |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
4093 |
1355 |
Kinetic |
37 |
7.4 |
2738 |
3.0207 |
2W3A
|
None
|
-1.252 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.5 |
0.179 |
0.214 |
MONOMERIC (AUTHOR) |
21684339
|
Dihydrofolate reductase |
S35K |
YES |
A |
4.1911 |
49.5% |
alpha helix |
saturated |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
Ki |
617 |
584 |
Kinetic |
37 |
7.4 |
33 |
1.0565 |
3N0H
|
3S3V
|
-0.158 |
Not in interface |
P00374
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.92 |
0.198 |
0.251 |
MONOMERIC (AUTHOR) |
21684339
|
DIHYDROFOLATE REDUCTASE TYPE 1 FROM TN4003 |
Y98F/A43G |
YES |
A |
3.19354 |
nan |
nan |
nan |
TOP " |
TRIMETHOPRIM |
C14 H18 N4 O3 |
COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N |
Bound ligand |
NON-POLYMER |
290.318 |
21 |
1.2576 |
7 |
2 |
5 |
2 |
122.407978828 |
105.51 |
KD |
730 |
6.50 |
ITC |
4 |
7.2 |
723.50 |
112.3077 |
2W9S
|
None
|
NA |
Not in interface |
P13955
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.20197 |
0.23664000000000002 |
MONOMERIC (AUTHOR) |
19280600
|
D7R4 Protein |
E7L |
YES |
A |
3.9427300000000005 |
9% |
alpha helix |
no hbonds |
TSS " |
Tryptamine |
C10 H12 N2 |
c1ccc2c(c1)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
160.216 |
12 |
1.1872 |
1 |
2 |
2 |
2 |
71.3920029981 |
41.81 |
KD |
53 |
980 |
ITC |
30 |
7.4 |
-927 |
-18.4906 |
2PQL
|
None
|
1.035 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.248 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
E7L/H35L |
YES |
A |
3.57249 |
nan |
nan |
nan |
TSS " |
Tryptamine |
C10 H12 N2 |
c1ccc2c(c1)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
160.216 |
12 |
1.1872 |
1 |
2 |
2 |
2 |
71.3920029981 |
41.81 |
KD |
53 |
8.50 |
ITC |
30 |
7.4 |
44.50 |
6.2353 |
2PQL
|
None
|
NA |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.248 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
H35L |
YES |
A |
3.57249 |
3.8% |
alpha helix |
no hbonds |
TSS " |
Tryptamine |
C10 H12 N2 |
c1ccc2c(c1)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
160.216 |
12 |
1.1872 |
1 |
2 |
2 |
2 |
71.3920029981 |
41.81 |
KD |
53 |
0.60 |
ITC |
30 |
7.4 |
52.40 |
88.3333 |
2PQL
|
None
|
-0.082 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.248 |
MONOMERIC (AUTHOR) |
17928288
|
D7R4 Protein |
Y94L |
YES |
A |
2.9669 |
0.8% |
alpha helix |
no hbonds |
TSS " |
Tryptamine |
C10 H12 N2 |
c1ccc2c(c1)c(c[nH]2)CCN |
Bound ligand |
NON-POLYMER |
160.216 |
12 |
1.1872 |
1 |
2 |
2 |
2 |
71.3920029981 |
41.81 |
KD |
53 |
1700 |
ITC |
30 |
7.4 |
-1647 |
-32.0755 |
2PQL
|
None
|
-0.783 |
Not in interface |
Q9BIH3
|
ANOPHELES GAMBIAE |
TRANSPORT PROTEIN |
X-RAY DIFFRACTION |
2.2 |
0.172 |
0.248 |
MONOMERIC (AUTHOR) |
17928288
|
PROTEIN (REVERSE TRANSCRIPTASE) |
K65A |
YES |
A |
2.67393 |
17.8% |
loop or irregular |
no hbonds |
TTP " |
THYMIDINE-5'-TRIPHOSPHATE |
C10 H17 N2 O14 P3 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
482.168 |
29 |
-1.96958 |
11 |
6 |
8 |
2 |
160.661718003 |
244.14 |
Ki |
49.20 |
275 |
Kinetics |
NR |
NR |
-225.80 |
-5.5894 |
1RTD
|
None
|
-0.56 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
TRANSFERASE |
X-RAY DIFFRACTION |
3.2 |
0.22399999999999998 |
0.298 |
TETRAMERIC (AUTHOR) |
10899107
|
PROTEIN (REVERSE TRANSCRIPTASE) |
K65R |
YES |
A |
2.67393 |
17.8% |
loop or irregular |
no hbonds |
TTP " |
THYMIDINE-5'-TRIPHOSPHATE |
C10 H17 N2 O14 P3 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
482.168 |
29 |
-1.96958 |
11 |
6 |
8 |
2 |
160.661718003 |
244.14 |
Ki |
49.20 |
60 |
Kinetics |
NR |
NR |
-10.80 |
-1.2195 |
1RTD
|
None
|
-0.229 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
TRANSFERASE |
X-RAY DIFFRACTION |
3.2 |
0.22399999999999998 |
0.298 |
TETRAMERIC (AUTHOR) |
10899107
|
PROTEIN (REVERSE TRANSCRIPTASE) |
R72A |
YES |
A |
2.67123 |
8.9% |
extended strand |
saturated |
TTP " |
THYMIDINE-5'-TRIPHOSPHATE |
C10 H17 N2 O14 P3 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
482.168 |
29 |
-1.96958 |
11 |
6 |
8 |
2 |
160.661718003 |
244.14 |
Ki |
49.20 |
500 |
Kinetics |
NR |
NR |
-450.80 |
-10.1626 |
1RTD
|
None
|
-1.083 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
TRANSFERASE |
X-RAY DIFFRACTION |
3.2 |
0.22399999999999998 |
0.298 |
TETRAMERIC (AUTHOR) |
10899107
|
HIV-1 PROTEASE |
G48H |
YES |
A |
2.91296 |
27.1% |
extended strand |
no hbonds |
U0E " |
N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL- 2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]- GLUTAMINYL-ARGINYL-AMIDE |
C28 H52 N8 O6 |
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N |
Bound ligand |
NON-POLYMER |
596.762 |
42 |
-0.53163 |
7 |
9 |
23 |
1 |
248.09317304 |
255.61 |
Ki |
20 |
119 |
Kinetic |
NR |
NR |
-99 |
-5.950 |
1GNO
|
1A9M
|
-0.149 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.174 |
0.0 |
DIMERIC (AUTHOR) |
9450540
|
HIV-1 PROTEASE |
V82D |
YES |
A |
3.28654 |
53.1% |
bend |
no hbonds |
U0E " |
N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL- 2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]- GLUTAMINYL-ARGINYL-AMIDE |
C28 H52 N8 O6 |
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N |
Bound ligand |
NON-POLYMER |
596.762 |
42 |
-0.53163 |
7 |
9 |
23 |
1 |
248.09317304 |
255.61 |
Ki |
20 |
560 |
Kinetic |
NR |
NR |
-540 |
-28 |
1GNO
|
1GNM
|
-0.743 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.174 |
0.0 |
DIMERIC (AUTHOR) |
8718851
|
HIV-1 PROTEASE |
V82N |
YES |
A |
3.28654 |
53.1% |
bend |
no hbonds |
U0E " |
N-[[1-[N-ACETAMIDYL]-[1-CYCLOHEXYLMETHYL- 2-HYDROXY-4-ISOPROPYL]-BUT-4-YL]-CARBONYL]- GLUTAMINYL-ARGINYL-AMIDE |
C28 H52 N8 O6 |
CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N |
Bound ligand |
NON-POLYMER |
596.762 |
42 |
-0.53163 |
7 |
9 |
23 |
1 |
248.09317304 |
255.61 |
Ki |
20 |
2100 |
Kinetic |
NR |
NR |
-2080 |
-105 |
1GNO
|
1GNN
|
-0.702 |
Not in interface |
P03366
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.3 |
0.174 |
0.0 |
DIMERIC (AUTHOR) |
8718851
|
RIBONUCLEASE A |
K7A/R10A/K66A |
NO |
A |
6.35605 |
No reference PDB |
No reference PDB |
No reference PDB |
U3P " |
3'-URIDINEMONOPHOSPHATE |
C9 H13 N2 O9 P |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
324.181 |
21 |
-3.5412 |
8 |
5 |
4 |
2 |
116.176230329 |
171.31 |
KD |
5400 |
150000 |
ITC 100 mM NaCl |
25 |
6 |
-144600 |
-27.7778 |
None
|
4RSK
|
NA |
Not in interface |
P61823
|
BOS TAURUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
9860854
|
RIBONUCLEASE A |
K7A/R10A/K66A |
NO |
A |
6.35605 |
No reference PDB |
No reference PDB |
No reference PDB |
U3P " |
3'-URIDINEMONOPHOSPHATE |
C9 H13 N2 O9 P |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
324.181 |
21 |
-3.5412 |
8 |
5 |
4 |
2 |
116.176230329 |
171.31 |
KD |
9700 |
47000 |
ITC 10mM NaCl |
25 |
6 |
-37300 |
-4.8454 |
None
|
4RSK
|
NA |
Not in interface |
P61823
|
BOS TAURUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.1 |
0.0 |
0.0 |
MONOMERIC (AUTHOR) |
9860854
|
Pancreatic ribonuclease a |
T45G |
YES |
A |
2.79621 |
0% |
extended strand |
no hbonds |
U3P " |
3'-URIDINEMONOPHOSPHATE |
C9 H13 N2 O9 P |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
324.181 |
21 |
-3.5412 |
8 |
5 |
4 |
2 |
116.176230329 |
171.31 |
Ki |
39000 |
89000 |
Kinetic |
NR |
6 |
-50000 |
-2.2821 |
1O0N
|
None
|
-1.847 |
Not in interface |
P61823
|
BOS TAURUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.5 |
0.22 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15670155
|
Pancreatic ribonuclease a |
T45G |
YES |
A |
2.69928 |
0% |
extended strand |
no hbonds |
UA3 " |
araUMP |
C9 H13 N2 O9 P |
C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H](C(O2)CO)OP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
324.181 |
21 |
-3.5412 |
8 |
5 |
4 |
2 |
116.176230329 |
171.31 |
Ki |
6000 |
>=1000000 |
Kinetic |
NR |
6 |
-994000 |
-166.6667 |
1W4O
|
None
|
-1.791 |
Not in interface |
P61823
|
BOS TAURUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.6 |
0.23199999999999998 |
0.248 |
MONOMERIC (AUTHOR) |
15670155
|
Glucosyltransferase |
D246A |
YES |
A |
2.78285 |
0% |
loop or irregular |
no hbonds |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
400 |
Fluorescence |
25 |
7.5 |
-300 |
-4 |
2WZF
|
None
|
-0.857 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
D246A/D248A |
YES |
A |
2.78285 |
nan |
nan |
nan |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
830 |
Fluorescence |
25 |
7.5 |
-730 |
-8.30 |
2WZF
|
None
|
NA |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
D248A |
YES |
A |
3.99001 |
28.3% |
h-bonded turn |
saturated |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
990 |
Fluorescence |
25 |
7.5 |
-890 |
-9.90 |
2WZF
|
None
|
-0.608 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
E445A |
YES |
A |
4.30898 |
30.4% |
alpha helix |
unsaturated |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
41 |
Fluorescence |
25 |
7.5 |
59 |
2.4390 |
2WZF
|
None
|
-0.859 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
E446A |
NO |
A |
6.493180000000001 |
31.8% |
loop or irregular |
no hbonds |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
130 |
Fluorescence |
25 |
7.5 |
-30 |
-1.30 |
2WZF
|
None
|
-0.961 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
N293A |
YES |
A |
2.75117 |
1.6% |
extended strand |
no hbonds |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
72 |
Fluorescence |
25 |
7.5 |
28 |
1.3889 |
2WZF
|
None
|
-0.327 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
N499A |
YES |
A |
3.21388 |
6.5% |
bend |
unsaturated |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
90 |
Fluorescence |
25 |
7.5 |
10 |
1.1111 |
2WZF
|
None
|
-0.657 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
S519A |
YES |
A |
2.84289 |
48.6% |
h-bonded turn |
no hbonds |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
100 |
Fluorescence |
25 |
7.5 |
0 |
1 |
2WZF
|
None
|
-0.347 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Glucosyltransferase |
Y454A |
NO |
A |
9.99666 |
15.8% |
alpha helix |
no hbonds |
UDP / BGC " |
UDP-glucose |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
Ligand broken in structure |
KD |
100 |
60 |
Fluorescence |
25 |
7.5 |
40 |
1.6667 |
2WZF
|
None
|
-2.765 |
Not in interface |
Q5ZVS2
|
LEGIONELLA PNEUMOPHILA |
TRANSFERASE |
X-RAY DIFFRACTION |
2.1 |
0.18821 |
0.25431 |
MONOMERIC (AUTHOR) |
20030628
|
Pancreatic ribonuclease a |
T45G |
YES |
A |
2.80766 |
0.6% |
extended strand |
no hbonds |
UM3 " |
dUMP |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)OP(=O)(O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Ki |
18000 |
>=1700000 |
Kinetic |
NR |
6 |
-1682000 |
-94.4444 |
1W4P
|
None
|
-1.755 |
Not in interface |
P61823
|
BOS TAURUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.69 |
0.217 |
0.226 |
MONOMERIC (AUTHOR) |
15670155
|
Pancreatic ribonuclease a |
T45G |
YES |
A |
2.6065 |
0% |
extended strand |
no hbonds |
UMF " |
dUFMP |
C9 H12 F N2 O8 P |
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)F |
Bound ligand |
NON-POLYMER |
326.172 |
21 |
-2.564 |
7 |
4 |
4 |
2 |
115.54753198 |
151.08 |
Ki |
5500 |
181000 |
Kinetic |
NR |
6 |
-175500 |
-32.9091 |
1W4Q
|
None
|
-1.834 |
Not in interface |
P61823
|
BOS TAURUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.68 |
0.209 |
0.24100000000000002 |
MONOMERIC (AUTHOR) |
15670155
|
THYMIDYLATE SYNTHASE |
C229A |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
1700 |
Compeition |
NR |
7.4 |
-100 |
-1.0625 |
1NJB
|
None
|
-2.171 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229E |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
4500 |
Compeition |
NR |
7.4 |
-2900 |
-2.8125 |
1NJB
|
None
|
-1.344 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229E |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
67000 |
Kinetic |
20 |
7.4 |
-50000 |
-3.9412 |
1NJB
|
None
|
-1.344 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229G |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
850 |
Compeition |
NR |
7.4 |
750 |
1.8824 |
1NJB
|
None
|
-2.788 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229G |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
15000 |
Kinetic |
20 |
7.4 |
2000 |
1.1333 |
1NJB
|
None
|
-2.788 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229I |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
150000 |
Kinetic |
20 |
7.4 |
-133000 |
-8.8235 |
1NJB
|
None
|
-1.003 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229L |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
220000 |
Kinetic |
20 |
7.4 |
-203000 |
-12.9412 |
1NJB
|
None
|
-0.983 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229M |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
150000 |
Kinetic |
20 |
7.4 |
-133000 |
-8.8235 |
1NJB
|
None
|
0.242 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229Q |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
1000 |
Compeition |
NR |
7.4 |
600 |
1.60 |
1NJB
|
None
|
-1.755 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229Q |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
12000 |
Kinetic |
20 |
7.4 |
5000 |
1.4167 |
1NJB
|
None
|
-1.755 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229S |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
870 |
Compeition |
NR |
7.4 |
730 |
1.8391 |
1NJB
|
None
|
-2.625 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229T |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
81000 |
Compeition |
NR |
7.4 |
-79400 |
-50.6250 |
1NJB
|
None
|
-2.235 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229T |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
100000 |
Kinetic |
20 |
7.4 |
-83000 |
-5.8824 |
1NJB
|
None
|
-2.235 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229V |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
1600 |
62000 |
Compeition |
NR |
7.4 |
-60400 |
-38.750 |
1NJB
|
None
|
-1.185 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229V |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
91000 |
Kinetic |
20 |
7.4 |
-74000 |
-5.3529 |
1NJB
|
None
|
-1.185 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
C229W |
YES |
A |
4.92206 |
4.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
17000 |
580000 |
Kinetic |
20 |
7.4 |
-563000 |
-34.1176 |
1NJB
|
None
|
-1.793 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8369294
|
THYMIDYLATE SYNTHASE |
N229A |
YES |
A |
2.6610099999999997 |
9.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
380 |
1700 |
Kinetic |
NR |
NR |
-1320 |
-4.4737 |
1THY
|
1JMF
|
-0.594 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.9 |
0.0 |
0.0 |
DIMERIC (AUTHOR) |
9514716
|
THYMIDYLATE SYNTHASE |
N229C |
YES |
A |
4.92206 |
No reference PDB |
No reference PDB |
No reference PDB |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
380 |
1600 |
Compeition |
NR |
7.4 |
-1220 |
-4.2105 |
None
|
1NJB
|
NA |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8611496
|
THYMIDYLATE SYNTHASE |
N229C |
YES |
A |
4.92206 |
No reference PDB |
No reference PDB |
No reference PDB |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
5000 |
17000 |
Kinetic |
20 |
7.4 |
-12000 |
-3.40 |
None
|
1NJB
|
NA |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.74 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
8611496
|
THYMIDYLATE SYNTHASE |
N229C |
YES |
A |
2.6610099999999997 |
9.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
380 |
1600 |
Kinetic |
NR |
NR |
-1220 |
-4.2105 |
1THY
|
None
|
-0.064 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.9 |
0.0 |
0.0 |
DIMERIC (AUTHOR) |
9514716
|
THYMIDYLATE SYNTHASE |
N229D |
YES |
A |
2.74878 |
No reference PDB |
No reference PDB |
No reference PDB |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
380 |
2700 |
Compeition |
NR |
7.4 |
-2320 |
-7.1053 |
None
|
1NJD
|
NA |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.19399999999999998 |
0.0 |
DIMERIC (AUTHOR) |
8611496
|
THYMIDYLATE SYNTHASE |
N229D |
YES |
A |
2.74878 |
No reference PDB |
No reference PDB |
No reference PDB |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
5000 |
50000 |
Kinetic |
20 |
7.4 |
-45000 |
-10 |
None
|
1NJD
|
NA |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.2 |
0.19399999999999998 |
0.0 |
DIMERIC (AUTHOR) |
8611496
|
THYMIDYLATE SYNTHASE |
N229G |
YES |
A |
2.6610099999999997 |
9.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
380 |
850 |
Kinetic |
NR |
NR |
-470 |
-2.2368 |
1THY
|
1JMG
|
-1.349 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.9 |
0.0 |
0.0 |
DIMERIC (AUTHOR) |
9514716
|
THYMIDYLATE SYNTHASE |
N229I |
YES |
A |
2.6610099999999997 |
9.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
Km |
5000 |
149000 |
Kinetic |
NR |
NR |
-144000 |
-29.80 |
1THY
|
1JMH
|
0.716 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.9 |
0.0 |
0.0 |
DIMERIC (AUTHOR) |
9514716
|
THYMIDYLATE SYNTHASE |
N229S |
YES |
A |
2.6610099999999997 |
9.1% |
alpha helix |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
380 |
870 |
Kinetic |
NR |
NR |
-490 |
-2.2895 |
1THY
|
1JMI
|
-1.216 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.9 |
0.0 |
0.0 |
DIMERIC (AUTHOR) |
9514716
|
Thymidylate synthase |
R179A |
YES |
A |
2.88357 |
95.4% |
h-bonded turn |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
200 |
16000 |
Competitive binding assay |
NR |
NR |
-15800 |
-80 |
2TDM
|
1TSV
|
-0.964 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.55 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
9053905
|
Thymidylate synthase |
R179K |
YES |
A |
2.88357 |
95.4% |
h-bonded turn |
saturated |
UMP " |
2'-DEOXYURIDINE 5'-MONOPHOSPHATE |
C9 H13 N2 O8 P |
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O |
Bound ligand |
NON-POLYMER |
308.182 |
20 |
-2.512 |
7 |
4 |
4 |
2 |
111.381996577 |
151.08 |
KD |
200 |
11000 |
Competitive binding assay |
NR |
NR |
-10800 |
-55 |
2TDM
|
1TSY
|
-0.569 |
Not in interface |
P00469
|
LACTOBACILLUS CASEI |
TRANSFERASE |
X-RAY DIFFRACTION |
2.55 |
0.185 |
0.0 |
DIMERIC (AUTHOR) |
9053905
|
Cholesterol 24-hydroxylase |
T306A |
YES |
A |
2.82573 |
0% |
alpha helix |
no hbonds |
VOR " |
Voriconazole |
C16 H14 F3 N5 O |
C[C@@H](c1c(cncn1)F)[C@](Cn2cncn2)(c3ccc(cc3F)F)O |
Bound ligand |
NON-POLYMER |
349.31 |
25 |
2.0685 |
6 |
1 |
5 |
3 |
140.56237735 |
76.72 |
KD |
180 |
280 |
Spectral Binding |
NR |
7.2 |
-100 |
-1.5556 |
3MDT
|
None
|
-0.386 |
Not in interface |
Q9Y6A2
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.3 |
0.22899999999999998 |
0.287 |
MONOMERIC (AUTHOR) |
20667828
|
cAMP-dependent protein kinase catalytic subunit alpha |
K47R/L95Q/M120L/V123A/Q181K/T183A |
YES |
A |
2.79137 |
No reference PDB |
No reference PDB |
No reference PDB |
VX6 " |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE |
C23 H28 N8 O S |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
Bound ligand |
NON-POLYMER |
464.586 |
33 |
3.02132 |
8 |
3 |
8 |
5 |
196.923932134 |
102.07 |
Ki |
21200 |
660 |
Kinetic |
NR |
6.8 |
20540 |
32.1212 |
None
|
3AMB
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.25 |
0.212 |
0.256 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
Q95L/L120M/A123V |
YES |
A |
2.79137 |
nan |
nan |
nan |
VX6 " |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE |
C23 H28 N8 O S |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
Bound ligand |
NON-POLYMER |
464.586 |
33 |
3.02132 |
8 |
3 |
8 |
5 |
196.923932134 |
102.07 |
Ki |
660 |
3600 |
Kinetic |
NR |
6.8 |
-2940 |
-5.4545 |
3AMB
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.25 |
0.212 |
0.256 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/L120M/A123V |
YES |
A |
2.79137 |
nan |
nan |
nan |
VX6 " |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE |
C23 H28 N8 O S |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
Bound ligand |
NON-POLYMER |
464.586 |
33 |
3.02132 |
8 |
3 |
8 |
5 |
196.923932134 |
102.07 |
Ki |
660 |
3800 |
Kinetic |
NR |
6.8 |
-3140 |
-5.7576 |
3AMB
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.25 |
0.212 |
0.256 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/Q95L/A123V |
YES |
A |
2.79137 |
nan |
nan |
nan |
VX6 " |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE |
C23 H28 N8 O S |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
Bound ligand |
NON-POLYMER |
464.586 |
33 |
3.02132 |
8 |
3 |
8 |
5 |
196.923932134 |
102.07 |
Ki |
660 |
2200 |
Kinetic |
NR |
6.8 |
-1540 |
-3.3333 |
3AMB
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.25 |
0.212 |
0.256 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/Q95L/L120M |
YES |
A |
3.6274 |
nan |
nan |
nan |
VX6 " |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE |
C23 H28 N8 O S |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
Bound ligand |
NON-POLYMER |
464.586 |
33 |
3.02132 |
8 |
3 |
8 |
5 |
196.923932134 |
102.07 |
Ki |
660 |
340 |
Kinetic |
NR |
6.8 |
320 |
1.9412 |
3AMB
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.25 |
0.212 |
0.256 |
DIMERIC (AUTHOR) |
21774789
|
cAMP-dependent protein kinase catalytic subunit alpha |
R47K/Q95L/L120M/A123V |
YES |
A |
2.79137 |
nan |
nan |
nan |
VX6 " |
CYCLOPROPANECARBOXYLIC ACID {4-[4-(4-METHYL- PIPERAZIN-1-YL)-6-(5-METHYL-2H-PYRAZOL-3- YLAMINO)-PYRIMIDIN-2-YLSULFANYL]-PHENYL}- AMIDE |
C23 H28 N8 O S |
Cc1cc([nH]n1)Nc2cc(nc(n2)Sc3ccc(cc3)NC(=O)C4CC4)N5CCN(CC5)C |
Bound ligand |
NON-POLYMER |
464.586 |
33 |
3.02132 |
8 |
3 |
8 |
5 |
196.923932134 |
102.07 |
Ki |
660 |
6700 |
Kinetic |
NR |
6.8 |
-6040 |
-10.1515 |
3AMB
|
None
|
NA |
Not in interface |
P17612
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.25 |
0.212 |
0.256 |
DIMERIC (AUTHOR) |
21774789
|
Dihydrofolate reductase-thymidylate synthase |
A16C |
YES |
A |
3.90288 |
0% |
extended strand |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.80 |
Kinetic |
NR |
7 |
-0.40 |
-2 |
1J3I
|
None
|
-0.464 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16C/S108T |
YES |
A |
3.90288 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.10 |
Kinetic |
NR |
7 |
0.30 |
4 |
1J3I
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16G |
YES |
A |
3.90288 |
0% |
extended strand |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
1.10 |
Kinetic |
NR |
7 |
-0.70 |
-2.750 |
1J3I
|
None
|
-1.492 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16G/S108T |
YES |
A |
3.90288 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.20 |
Kinetic |
NR |
7 |
0.20 |
2 |
1J3I
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16S |
YES |
A |
3.90288 |
0% |
extended strand |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
4.60 |
Kinetic |
NR |
7 |
-4.20 |
-11.50 |
1J3I
|
None
|
-1.585 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16S/S108T |
YES |
A |
3.90288 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.40 |
Kinetic |
NR |
7 |
0 |
1 |
1J3I
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16T/S108T |
YES |
A |
3.90288 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.60 |
Kinetic |
NR |
7 |
-0.20 |
-1.50 |
1J3I
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
A16V/S108T |
YES |
A |
3.90288 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.70 |
Kinetic |
NR |
7 |
-0.30 |
-1.750 |
1J3I
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
C59R/S108N |
YES |
A |
4.86996 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.0110 |
0.020 |
Kinetic |
25 |
7 |
-0.0090 |
-1.8182 |
1J3I
|
None
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
12704428
|
Dihydrofolate reductase-thymidylate synthase |
N51I/C59R/S108N/I164L |
YES |
A |
2.9969200000000003 |
nan |
nan |
nan |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.0110 |
0.0370 |
Kinetic |
25 |
7 |
-0.0260 |
-3.3636 |
1J3I
|
1J3K
|
NA |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
12704428
|
Dihydrofolate reductase-thymidylate synthase |
S108N |
YES |
A |
4.86996 |
0% |
alpha helix |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
1.10 |
Kinetic |
NR |
7 |
-0.70 |
-2.750 |
1J3I
|
None
|
-0.674 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase-thymidylate synthase |
S108T |
YES |
A |
4.86996 |
0% |
alpha helix |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
0.40 |
0.10 |
Kinetic |
NR |
7 |
0.30 |
4 |
1J3I
|
None
|
-0.424 |
Not in interface |
P13922
|
PLASMODIUM FALCIPARUM |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.33 |
0.185 |
0.23600000000000002 |
TETRAMERIC (AUTHOR) |
22526319
|
Dihydrofolate reductase |
T86N |
YES |
A |
3.5207 |
0% |
alpha helix |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
1.10 |
3.90 |
Kinetic |
NR |
7 |
-2.80 |
-3.5455 |
3RG9
|
None
|
-1.031 |
Not in interface |
Q27783
|
TRYPANOSOMA BRUCEI RHODESIENSE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.183 |
0.221 |
MONOMERIC (AUTHOR) |
21650210
|
Dihydrofolate reductase |
T86S |
YES |
A |
3.5207 |
0% |
alpha helix |
no hbonds |
WRA " |
WR99210 |
C14 H18 Cl3 N5 O2 |
CC1(N=C(N=C(N1OCCCOc2cc(c(cc2Cl)Cl)Cl)N)N)C |
Bound ligand |
NON-POLYMER |
394.684 |
24 |
3.0284 |
7 |
2 |
6 |
2 |
154.666296556 |
98.46 |
Ki |
1.10 |
0.90 |
Kinetic |
NR |
7 |
0.20 |
1.2222 |
3RG9
|
None
|
-1.424 |
Not in interface |
Q27783
|
TRYPANOSOMA BRUCEI RHODESIENSE |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.0 |
0.183 |
0.221 |
MONOMERIC (AUTHOR) |
21650210
|
Dihydrofolate reductase |
F98Y |
YES |
X |
4.70005 |
0% |
alpha helix |
no hbonds |
XCF " |
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen- 5-yl]methyl]pyrimidine-2,4-diamine |
C19 H22 N4 O3 |
COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N |
Bound ligand |
NON-POLYMER |
354.403 |
26 |
2.3243 |
7 |
2 |
5 |
4 |
151.53142406 |
105.51 |
KD |
1 |
13.20 |
ITC |
NR |
7.5 |
-12.20 |
-13.20 |
3FRF
|
3FRA
|
-1.056 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.228 |
0.287 |
MONOMERIC (AUTHOR) |
19211577
|
Dihydrofolate reductase |
F98Y |
YES |
X |
4.70005 |
0% |
alpha helix |
no hbonds |
XCF " |
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen- 5-yl]methyl]pyrimidine-2,4-diamine |
C19 H22 N4 O3 |
COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N |
Bound ligand |
NON-POLYMER |
354.403 |
26 |
2.3243 |
7 |
2 |
5 |
4 |
151.53142406 |
105.51 |
Ki |
0.30 |
6 |
Kinetic |
NR |
7.5 |
-5.70 |
-20 |
3FRF
|
3FRA
|
-1.056 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.228 |
0.287 |
MONOMERIC (AUTHOR) |
19211577
|
Dihydrofolate reductase |
F98Y |
YES |
X |
4.7674 |
0% |
alpha helix |
no hbonds |
XCF " |
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen- 5-yl]methyl]pyrimidine-2,4-diamine |
C19 H22 N4 O3 |
COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N |
Bound ligand |
NON-POLYMER |
354.403 |
26 |
2.3243 |
7 |
2 |
5 |
4 |
151.53142406 |
105.51 |
Ki |
0.220 |
3.50 |
Kinetic |
NR |
7.5 |
-3.280 |
-15.9091 |
3FYV
|
3FY9
|
-0.998 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.2 |
0.221 |
0.289 |
MONOMERIC (AUTHOR) |
19622858
|
Dihydrofolate reductase |
F98Y |
YES |
X |
4.703180000000001 |
0% |
alpha helix |
no hbonds |
XCF " |
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-chroman- 5-yl]methyl]pyrimidine-2,4-diamine |
C19 H22 N4 O3 |
COc1cc(c2c(c1OC)O[C@@H](C=C2)C3CC3)Cc4cnc(nc4N)N |
Bound ligand |
NON-POLYMER |
354.403 |
26 |
2.3243 |
7 |
2 |
5 |
4 |
151.53142406 |
105.51 |
Ki |
0.230 |
0.90 |
Kinetic |
NR |
7.5 |
-0.670 |
-3.9130 |
3FYW
|
3FY8
|
-1.03 |
Not in interface |
P0A017
|
STAPHYLOCOCCUS AUREUS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
2.1 |
0.21899999999999997 |
0.263 |
MONOMERIC (AUTHOR) |
19622858
|
PROTEIN (HIV-1 PROTEASE) |
I84V |
YES |
A |
3.59036 |
No reference PDB |
No reference PDB |
No reference PDB |
XV6 " |
[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N- 2-THIAZOLYLBENZAMIDE] |
C41 H38 N6 O5 S2 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O |
Bound ligand |
NON-POLYMER |
758.908 |
54 |
6.1826 |
9 |
4 |
14 |
7 |
320.13785427 |
147.99 |
Ki |
0.10 |
0.110 |
Kinetic |
20 |
NR |
-0.010 |
-1.10 |
None
|
1BV9
|
NA |
Not in interface |
P04585
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.198 |
0.0 |
DIMERIC (AUTHOR) |
9790666
|
PROTEIN (HIV-1 PROTEASE) |
V82F |
YES |
A |
3.42136 |
No reference PDB |
No reference PDB |
No reference PDB |
XV6 " |
[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N- 2-THIAZOLYLBENZAMIDE] |
C41 H38 N6 O5 S2 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O |
Bound ligand |
NON-POLYMER |
758.908 |
54 |
6.1826 |
9 |
4 |
14 |
7 |
320.13785427 |
147.99 |
Ki |
0.10 |
0.050 |
Kinetic |
20 |
NR |
0.050 |
2 |
None
|
1BV7
|
NA |
Not in interface |
P04585
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.196 |
0.0 |
DIMERIC (AUTHOR) |
9790666
|
PROTEIN (HIV-1 PROTEASE) |
V82F |
YES |
A |
3.3971400000000003 |
27.1% |
bend |
no hbonds |
XV6 " |
[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO- 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)- 1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N- 2-THIAZOLYLBENZAMIDE] |
C41 H38 N6 O5 S2 |
c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O |
Bound ligand |
NON-POLYMER |
758.908 |
54 |
6.1826 |
9 |
4 |
14 |
7 |
320.13785427 |
147.99 |
Ki |
0.110 |
2.50 |
Kinetic |
20 |
NR |
-2.390 |
-22.7273 |
1BV9
|
1BWA
|
-1.109 |
Not in interface |
P04585
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
2.0 |
0.198 |
0.0 |
DIMERIC (AUTHOR) |
9790666
|
HIV-1 protease (subtype B) |
I50V |
YES |
A |
3.02687 |
88.6% |
h-bonded turn |
no hbonds |
YDP " |
(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)- (3-methyl-but-2-enyl)-amino]-pyrrolidine |
C28 H37 N5 O6 S2 |
CC(=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C |
Bound ligand |
NON-POLYMER |
603.753 |
41 |
4.0004 |
7 |
3 |
12 |
3 |
241.536440841 |
172.97 |
Ki |
480 |
13000 |
Kinetic |
NR |
5.5 |
-12520 |
-27.0833 |
2ZGA
|
None
|
-0.935 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.225 |
0.27399999999999997 |
DIMERIC (AUTHOR) |
21762812
|
HIV-1 protease (subtype B) |
I84V |
YES |
A |
3.7511400000000004 |
5.7% |
extended strand |
no hbonds |
YDP " |
(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)- (3-methyl-but-2-enyl)-amino]-pyrrolidine |
C28 H37 N5 O6 S2 |
CC(=CCN([C@H]1CNC[C@@H]1N(CC=C(C)C)S(=O)(=O)c2ccc(cc2)C(=O)N)S(=O)(=O)c3ccc(cc3)C(=O)N)C |
Bound ligand |
NON-POLYMER |
603.753 |
41 |
4.0004 |
7 |
3 |
12 |
3 |
241.536440841 |
172.97 |
Ki |
480 |
1900 |
Kinetic |
NR |
5.5 |
-1420 |
-3.9583 |
2ZGA
|
None
|
-1.558 |
Not in interface |
P03367
|
HUMAN IMMUNODEFICIENCY VIRUS 1 |
HYDROLASE |
X-RAY DIFFRACTION |
1.65 |
0.225 |
0.27399999999999997 |
DIMERIC (AUTHOR) |
21762812
|
Neuraminidase |
H274Y |
YES |
A |
3.85955 |
No reference PDB |
No reference PDB |
No reference PDB |
ZMR " |
ZANAMIVIR |
C12 H20 N4 O7 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Bound ligand |
NON-POLYMER |
332.31 |
23 |
-3.7855 |
7 |
7 |
7 |
1 |
130.796670602 |
200.72 |
Ki |
0.10 |
0.190 |
Kinetic |
NR |
NR |
-0.090 |
-1.90 |
None
|
3CKZ
|
NA |
Not in interface |
Q6DPL2
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.201 |
0.228 |
TETRAMERIC (AUTHOR) |
18,480,754
|
Neuraminidase |
H275Y |
NO |
A |
5.59474 |
0% |
loop or irregular |
no hbonds |
ZMR " |
ZANAMIVIR |
C12 H20 N4 O7 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Bound ligand |
NON-POLYMER |
332.31 |
23 |
-3.7855 |
7 |
7 |
7 |
1 |
130.796670602 |
200.72 |
Ki |
1.650 |
3.920 |
Kinetic |
37 |
6.4 |
-2.270 |
-2.3758 |
4B7N
|
None
|
-0.349 |
Not in interface |
C7FH46
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.84 |
0.18513 |
0.22401 |
TETRAMERIC (SOFTWARE) |
23028314
|
Neuraminidase |
H275Y/R223I |
YES |
A |
4.55649 |
nan |
nan |
nan |
ZMR " |
ZANAMIVIR |
C12 H20 N4 O7 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Bound ligand |
NON-POLYMER |
332.31 |
23 |
-3.7855 |
7 |
7 |
7 |
1 |
130.796670602 |
200.72 |
Ki |
1.650 |
0.530 |
Kinetic |
37 |
6.4 |
1.120 |
3.1132 |
4B7N
|
None
|
NA |
Not in interface |
C7FH46
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.84 |
0.18513 |
0.22401 |
TETRAMERIC (SOFTWARE) |
23028314
|
Neuraminidase |
I223R |
YES |
A |
4.55649 |
No reference PDB |
No reference PDB |
No reference PDB |
ZMR " |
ZANAMIVIR |
C12 H20 N4 O7 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Bound ligand |
NON-POLYMER |
332.31 |
23 |
-3.7855 |
7 |
7 |
7 |
1 |
130.796670602 |
200.72 |
Ki |
0.180 |
1.650 |
Kinetic |
37 |
6.4 |
-1.470 |
-9.1667 |
None
|
4B7N
|
NA |
Not in interface |
C7FH46
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
2.84 |
0.18513 |
0.22401 |
TETRAMERIC (SOFTWARE) |
23028314
|
Neuraminidase |
N294S/Y274H |
YES |
A |
3.65231 |
nan |
nan |
nan |
ZMR " |
ZANAMIVIR |
C12 H20 N4 O7 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Bound ligand |
NON-POLYMER |
332.31 |
23 |
-3.7855 |
7 |
7 |
7 |
1 |
130.796670602 |
200.72 |
Ki |
0.190 |
0.720 |
Kinetic |
NR |
NR |
-0.530 |
-3.7895 |
3CKZ
|
None
|
NA |
Not in interface |
Q6DPL2
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.201 |
0.228 |
TETRAMERIC (AUTHOR) |
18,480,754
|
Neuraminidase |
Y274H/Y252H |
YES |
A |
3.85955 |
nan |
nan |
nan |
ZMR " |
ZANAMIVIR |
C12 H20 N4 O7 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N |
Bound ligand |
NON-POLYMER |
332.31 |
23 |
-3.7855 |
7 |
7 |
7 |
1 |
130.796670602 |
200.72 |
Ki |
0.190 |
0.120 |
Kinetic |
NR |
NR |
0.070 |
1.5833 |
3CKZ
|
None
|
NA |
Not in interface |
Q6DPL2
|
INFLUENZA A VIRUS |
HYDROLASE |
X-RAY DIFFRACTION |
1.9 |
0.201 |
0.228 |
TETRAMERIC (AUTHOR) |
18,480,754
|
Aldose reductase |
C303D |
YES |
A |
4.33783 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
216 |
ITC |
24.85 |
8 |
-207.870 |
-26.5683 |
1MAR
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
F121P |
NO |
A |
7.770569999999999 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
92.280 |
ITC |
24.85 |
8 |
-84.150 |
-11.3506 |
1MAR
|
2PDB
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300A |
YES |
A |
4.097119999999999 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
50.270 |
ITC |
24.85 |
8 |
-42.140 |
-6.1833 |
1MAR
|
2PDI
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L300P |
YES |
A |
4.097119999999999 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
191 |
ITC |
24.85 |
8 |
-182.870 |
-23.4932 |
1MAR
|
2PDF
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
L301M |
NO |
A |
7.459739999999999 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
61.550 |
ITC |
24.85 |
8 |
-53.420 |
-7.5707 |
1MAR
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R |
NO |
A |
7.7231 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
381 |
ITC |
24.85 |
8 |
-372.870 |
-46.8635 |
1MAR
|
2PDM
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
S302R/C303D |
YES |
A |
4.33783 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
2262 |
ITC |
24.85 |
8 |
-2253.870 |
-278.2288 |
1MAR
|
2PDX
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
T113Y |
NO |
A |
5.023280000000001 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
1449 |
ITC |
24.85 |
8 |
-1440.870 |
-178.2288 |
1MAR
|
None
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
Aldose reductase |
V47I |
NO |
A |
5.290430000000001 |
nan |
nan |
nan |
ZST " |
Zopolrestat |
C19 H12 F3 N3 O3 S |
c1ccc2c(c1)C(=NN(C2=O)Cc3nc4cc(ccc4s3)C(F)(F)F)CC(=O)O |
Bound ligand |
NON-POLYMER |
419.377 |
29 |
3.592 |
6 |
1 |
5 |
4 |
164.403211276 |
85.08 |
KD |
8.130 |
34.920 |
ITC |
24.85 |
8 |
-26.790 |
-4.2952 |
1MAR
|
2PD5
|
NA |
Not in interface |
P15121
|
HOMO SAPIENS |
OXIDOREDUCTASE |
X-RAY DIFFRACTION |
1.8 |
0.18 |
0.0 |
MONOMERIC (AUTHOR) |
18495158
|
SERINE/THREONINE-PROTEIN KINASE 6 AURORA/IPL1-RELATED KINASE 1, BREAST TUMOR-AMPLIFIED KINASE, AURORA-A, AURORA-RELATED KINASE 1 |
L215R/R220K |
YES |
A |
4.36983 |
No reference PDB |
No reference PDB |
No reference PDB |
ZZL " |
4-{[9-CHLORO-7-(2,6-DIFLUOROPHENYL)-5H-PYRIMIDO[5,4- D][2]BENZAZEPIN-2-YL]AMINO}BENZOIC ACID |
C25 H15 Cl F2 N4 O2 |
c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F |
Bound ligand |
non-polymer |
476.862 |
34 |
5.7161 |
5 |
2 |
4 |
5 |
197.166254444 |
87.47 |
Ki |
5.20 |
1.80 |
Kinetic |
25 |
7.5 |
3.40 |
2.8889 |
None
|
2WTV
|
NA |
Not in interface |
O14965
|
HOMO SAPIENS |
TRANSFERASE |
X-RAY DIFFRACTION |
2.4 |
0.16399999999999998 |
0.21100000000000002 |
MONOMERIC (AUTHOR) |
20067443
|