Receptor
PDB id Resolution Class Description Source Keywords
1JU4 1.63 Å EC: 3.1.1.1 BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT RHODOCOCCUS SP. MB1 ALPHA/BETA HYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL COCAINE ESTERASE. NAT.STRUCT.BIOL. V. 9 17 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:584;
Valid;
none;
submit data
122.121 C7 H6 O2 c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JU4 1.63 Å EC: 3.1.1.1 BACTERIAL COCAINE ESTERASE COMPLEX WITH PRODUCT RHODOCOCCUS SP. MB1 ALPHA/BETA HYDROLASE HYDROLASE
Ref.: CRYSTAL STRUCTURE OF A BACTERIAL COCAINE ESTERASE. NAT.STRUCT.BIOL. V. 9 17 2002
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1JU4 - BEZ C7 H6 O2 c1ccc(cc1)....
2 1L7Q - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1JU4 - BEZ C7 H6 O2 c1ccc(cc1)....
2 1L7Q - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1JU4 - BEZ C7 H6 O2 c1ccc(cc1)....
2 1L7Q - BEZ C7 H6 O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JU4; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1ju4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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