Receptor
PDB id Resolution Class Description Source Keywords
2W15 1.05 Å EC: 3.4.24.- HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE P-I SNAKE VENOM METALLOPROTEINASE BAP1 IN COMPLEX WITH A P EPTIDOMIMETIC: INSIGHTS INTO INHIBITOR BINDING BOTHROPS ASPER HYDROLASE INHIBITOR COMPLEX METAL-BINDING ZINC-DEPENDING METALLOPROTEASE METALLOPROTEINASE/INHIBITOR COMPLEX ZINC TOXIN SECRETED PROTEASE HYDROLASE P-I SNAKE VENOM METALLOPROTEINASE METZINCIN CHEMOTAXIS ADAMALYSIN ENDOPEPTIDASE ALPHA-BETA PROTEIN MATRIXMETALLOPROTEINASE TUMOR NECROSIS FACTOR ALPHA CONVERTING ENZYME PYRROLIDONE CARBOXYLIC ACID
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE SNAKE VENOM METALLOPROTEINASE BAP1 COMPLEXED WITH A PEPTIDOMIMETIC: INSIGHT INTO INHIBITOR BINDING. BIOCHEMISTRY V. 48 6166 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1205;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
WR2 A:1204;
Valid;
none;
submit data
455.572 C20 H33 N5 O5 S CC(C)...
ZN A:1203;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W14 1.08 Å EC: 3.4.24.- HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE P-I SNAKE VENOM METALLOPROTEINASE BAP1 IN COMPLEX WITH A P EPTIDOMIMETIC: INSIGHTS INTO INHIBITOR BINDING BOTHROPS ASPER HYDROLASE INHIBITOR COMPLEX METAL-BINDING ZINC-DEPENDING METALLOPROTEASE METALLOPROTEINASE/INHIBITOR COMPLEX ZINC TOXIN SECRETED PROTEASE HYDROLASE P-I SNAKE VENOM METALLOPROTEINASE METZINCIN CHEMOTAXIS ADAMALYSIN ENDOPEPTIDASE ALPHA-BETA PROTEIN MATRIXMETALLOPROTEINASE TUMOR NECROSIS FACTOR ALPHA CONVERTING ENZYME PYRROLIDONE CARBOXYLIC ACID
Ref.: HIGH-RESOLUTION CRYSTAL STRUCTURE OF THE SNAKE VENOM METALLOPROTEINASE BAP1 COMPLEXED WITH A PEPTIDOMIMETIC: INSIGHT INTO INHIBITOR BINDING. BIOCHEMISTRY V. 48 6166 2009
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
2 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
3 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
4 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
2 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
3 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
4 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
5 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
6 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
7 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KUI Ki = 0.169 mM PCA GLN TRP n/a n/a
2 1KUG Ki = 160 uM PCA ASN TRP n/a n/a
3 1KUK Ki = 0.124 mM PCA LYS TRP n/a n/a
4 1R55 - 097 C15 H29 N3 O5 CC(C)C[C@H....
5 1DTH ic50 = 6 nM BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
6 1ATL Ki = 0.52 uM 0QI C17 H25 N O4 S CC(C)C[C@H....
7 4DD8 - BAT C23 H31 N3 O4 S2 CC(C)C[C@H....
8 4AIG ic50 = 0.3 uM FLX C21 H26 N3 O6 P CC(C)C[C@@....
9 1YP1 - LYS ASN LEU n/a n/a
10 2W12 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
11 2W15 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
12 2W13 - WR2 C20 H33 N5 O5 S CC(C)C[C@H....
13 2W14 ic50 = 22.2 uM WR2 C20 H33 N5 O5 S CC(C)C[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: WR2; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WR2 1 1
2 097 0.44 0.66129
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W14; Ligand: WR2; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 2w14.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KO0 TFP 0.01805 0.40478 None
2 2OUA AES 0.01599 0.41475 1.06383
3 4QHP 32Q 0.002388 0.43642 2.47525
4 1H0A I3P 0.006917 0.4276 2.53165
5 2ZL4 ALA ALA ALA ALA 0.01959 0.40217 2.55102
6 1RL4 BRR 0.0001082 0.51301 2.65957
7 1LQY BB2 0.00001597 0.4983 2.71739
8 4AR8 IP8 GLY PRO ALA 0.0001457 0.47068 2.9703
9 5JF2 SF7 0.0002082 0.44517 2.9703
10 3TKI S25 0.04558 0.40398 2.9703
11 3E3U NVC 0.00001634 0.52339 3.04569
12 4JE7 BB2 0.0006245 0.42442 3.04569
13 3UWB BB2 0.0001364 0.42782 3.24675
14 3AHO 3A2 0.001345 0.45342 3.46535
15 5L44 K26 0.004297 0.40697 3.46535
16 1YMT DR9 0.01774 0.40458 3.46535
17 1G27 BB1 0.00003458 0.47598 3.57143
18 2EW5 Y12 0.0111 0.40181 3.8674
19 1Y79 LYS TRP 0.001788 0.41239 3.9604
20 3M6P BB2 0.00003296 0.51531 4.14508
21 4DR9 BB2 0.00001643 0.51067 4.16667
22 3G5K BB2 0.0001423 0.47016 4.37158
23 1S17 GNR 0.00003328 0.4771 4.44444
24 4B52 RDF 0.0007263 0.44921 4.45545
25 3SVJ 4LI 0.000238 0.48292 4.9505
26 2V57 PRL 0.002115 0.45614 5.26316
27 1EM6 NBG 0.03061 0.40746 5.44554
28 2ZXG S23 0.000156 0.40736 5.44554
29 1QJI PKF 0.001198 0.44183 5.5
30 1FBL HTA 0.0000000877 0.60188 5.94059
31 4IN9 SER TRP PHE PRO 0.000002307 0.49388 6.0241
32 3G6N MET ALA SER 0.001091 0.46294 6.28272
33 1WS1 BB2 0.00001052 0.51871 6.41026
34 4ZW3 4S9 0.0003478 0.49527 6.43564
35 4C2C ALA ALA ALA 0.002154 0.44084 6.43564
36 1MMQ RRS 0.00000001827 0.62099 6.47059
37 3KP6 SAL 0.01164 0.42351 6.62252
38 4WZV E40 0.000000385 0.50526 6.875
39 2TCL RO4 0.00000001699 0.67219 7.10059
40 1ZVX FIN 0.0000001728 0.65662 7.36196
41 4GAA BES 0.00002305 0.50459 7.42574
42 3ZVS MLI 0.0000003498 0.43755 7.5
43 4GQL R47 0.0000002451 0.43486 8.1761
44 4KX8 L2O VAL VAL ASP 0.0005653 0.46342 8.41584
45 2XQ0 BES 0.00006992 0.46978 9.40594
46 1Q3A NGH 0.000003566 0.52188 10.303
47 3DBK RDF 0.0003688 0.46978 10.396
48 1Q1Y BB2 0.0001719 0.47738 10.4712
49 1HFS L04 0.0000001237 0.65973 11.25
50 4ARF IP8 GLY PRO ALA 0.0004303 0.46199 11.3861
51 4DV8 0LX 0.00007769 0.52706 11.8812
52 3DWB RDF 0.001792 0.4254 12.3762
53 2OKL BB2 0.0001042 0.46523 13.5135
54 5CX8 TG6 0.01306 0.41245 14.8515
55 2FV5 541 0.0000000001704 0.5522 35.1485
56 1BKC INN 0.0000000002657 0.72192 35.6436
57 4WKI 3PW 0.000000004561 0.69423 48.0198
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