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: 5
This union binding pocket(no: 1) in the query (biounit: 2w14.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 2FV5 541 35.1485
2 1BKC INN 35.6436
3 1BKC INN 35.6436
4 1BKC INN 35.6436
5 1BKC INN 35.6436
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