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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: 45
This union binding pocket(no: 1) in the query (biounit: 1ju4.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 2D24 XYS XYS XYS XYS XYS 1.6055
2 1R6D DAU 1.78042
3 1R6D NAD 1.78042
4 2GSU AMP 1.78117
5 6ECU SAH 1.89873
6 3QVV 3QV 2.0339
7 1MI3 NAD 2.17391
8 5M3Z PLP 2.26131
9 2E2R 2OH 2.86885
10 2ZBA COA 3.05011
11 1EB9 HBA 3.05344
12 2RKV COA 3.10421
13 2RKV ZBA 3.10421
14 4Q9M 2ZW 3.25203
15 4Q9M FPP 3.25203
16 3GDN FAD 3.26296
17 1LLF F23 3.37079
18 4D06 NAR 3.53357
19 3L4S NAD 3.86905
20 3L4S 3PG 3.86905
21 4ONC 40B 3.87324
22 3EJW PAV 4.12698
23 4RPO T6C 4.4843
24 5IXK 6EW 4.82456
25 6GVD FDK 5.04348
26 2WUF KEM 5.15464
27 1XRO LEU 5.46075
28 6AYI C3G 5.52764
29 1N83 CLR 5.55556
30 3T95 PAV 5.97015
31 5ICK FEZ 6.11354
32 4QC6 30N 6.14525
33 5ZUN 9JX 6.22951
34 1SR7 MOF 6.94981
35 4QOM PYG 7.53564
36 6APF CIT 7.82918
37 6EOP SER LEU ARG PHE LEU TYR GLU GLY 7.89022
38 5NN0 92H 8.12854
39 5APK 76E 8.30189
40 4WPF 3SN 8.33333
41 1TJY PAV 12.3418
42 2FJK 13P 13.1148
43 4M8X KGQ 20.202
44 5Z84 PGV 28.4404
45 1K7L 544 33.3333
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