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Receptor
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
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...
IMD A:1206;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
WR2 A:1204;
Valid;
none;
ic50 = 22.2 uM
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 1 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 with APoc: 92
This union binding pocket(no: 1) in the query (biounit: 2w14.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA None
2 5NM7 GLY None
3 2GJ5 VD3 None
4 3KO0 TFP None
5 2OUA AES 1.06383
6 3GD8 GOL 1.48515
7 1IID NHM 1.9802
8 3RV5 DXC 2.24719
9 4QHP 32Q 2.47525
10 2OWZ CIT 2.47525
11 1H0A I3P 2.53165
12 2ZL4 ALA ALA ALA ALA 2.55102
13 1RL4 BRR 2.65957
14 1LQY BB2 2.71739
15 4AR8 IP8 GLY PRO ALA 2.9703
16 5JF2 SF7 2.9703
17 4WOE 3S5 2.9703
18 3AQT RCO 2.9703
19 4D9C PMP 2.9703
20 4WOP CTP 2.9703
21 3TKI S25 2.9703
22 5TSU CYS 2.9703
23 3E3U NVC 3.04569
24 4JE7 BB2 3.04569
25 3UWB BB2 3.24675
26 2XYA 7L4 3.2967
27 3AHO 3A2 3.46535
28 4BXK 1IU 3.46535
29 2NV2 GLN 3.46535
30 5L44 K26 3.46535
31 4B7X NAP 3.46535
32 1YMT DR9 3.46535
33 5OSW DIU 3.46535
34 1G27 BB1 3.57143
35 2EW5 Y12 3.8674
36 4CA5 3EF 3.9604
37 1Y79 LYS TRP 3.9604
38 3M6P BB2 4.14508
39 4DR9 BB2 4.16667
40 3G5K BB2 4.37158
41 5N26 CPT 4.3956
42 1S17 GNR 4.44444
43 2YB9 HA0 4.45545
44 4B52 RDF 4.45545
45 3C88 ARG ARG GLY CYS NH2 4.45545
46 4EOX 0S5 4.9505
47 6BTN E8M 4.9505
48 5Z3I ADE 4.9505
49 2V57 PRL 5.26316
50 5ZI7 GLU 5.44554
51 2ZXG S23 5.44554
52 4TMN 0PK 5.44554
53 1EM6 NBG 5.44554
54 1QJI PKF 5.5
55 1T0S BML 5.81395
56 5MTE BB2 5.83942
57 1FBL HTA 5.94059
58 4IN9 SER TRP PHE PRO 6.0241
59 3G6N MET ALA SER 6.28272
60 1WS1 BB2 6.41026
61 4ZW3 4S9 6.43564
62 4C2C ALA ALA ALA 6.43564
63 4MRP GSH 6.43564
64 1MMQ RRS 6.47059
65 3KP6 SAL 6.62252
66 4WZV E40 6.875
67 3D3X ARG ILE MET GLU NH2 6.93069
68 3BP1 GUN 6.93069
69 2TCL RO4 7.10059
70 3O5N BR0 7.14286
71 1ZVX FIN 7.36196
72 4GAA BES 7.42574
73 3ZVS MLI 7.5
74 5AB0 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 8.41584
75 4KX8 L2O VAL VAL ASP 8.41584
76 1ZED PNP 8.41584
77 2XQ0 BES 9.40594
78 1QM5 PLP 9.40594
79 4EDF UPG 9.40594
80 1Q3A NGH 10.303
81 2VJ8 HA2 10.396
82 1Q1Y BB2 10.4712
83 1HFS L04 11.25
84 5O7E 9NB 11.3861
85 4DV8 0LX 11.8812
86 3DWB RDF 12.3762
87 6GMN F4E 12.963
88 2OKL BB2 13.5135
89 5CX8 TG6 14.8515
90 2FV5 541 35.1485
91 1BKC INN 35.6436
92 4WKI 3PW 48.0198
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