Receptor
PDB id Resolution Class Description Source Keywords
1S9A 2.47 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENASE FROM R OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENA THE CHLOROPHENOL-UTILIZING GRAM-POSITIVE RHODOCOCCU 1CP. J.BIOL.CHEM. V. 279 27646 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:306;
B:307;
Valid;
Valid;
none;
none;
submit data
122.121 C7 H6 O2 c1ccc...
FE A:300;
B:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
55.845 Fe [Fe+3...
HGP A:304;
B:303;
Invalid;
Invalid;
none;
none;
submit data
706.994 C38 H77 N O8 P CCCCC...
TAM A:305;
Invalid;
none;
submit data
163.215 C7 H17 N O3 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1S9A 2.47 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENASE FROM R OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENA THE CHLOROPHENOL-UTILIZING GRAM-POSITIVE RHODOCOCCU 1CP. J.BIOL.CHEM. V. 279 27646 2004
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1S9A - BEZ C7 H6 O2 c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1S9A - BEZ C7 H6 O2 c1ccc(cc1)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3HJQ Ki = 6.5 uM MBD C7 H8 O2 Cc1cccc(c1....
2 3HKP Ki = 310 uM DHB C7 H6 O4 c1cc(c(cc1....
3 3I4V Ki = 0.7 uM 3CE C6 H5 Cl O2 c1cc(c(c(c....
4 3HHY Ki = 3 uM CAQ C6 H6 O2 c1ccc(c(c1....
5 3HJ8 Ki = 1.5 uM 4CL C6 H5 Cl O2 c1cc(c(cc1....
6 3HGI - BEZ C7 H6 O2 c1ccc(cc1)....
7 3HJS Ki = 4 uM MCT C7 H8 O2 Cc1ccc(c(c....
8 3I4Y Ki = 0.09 uM 35C C6 H4 Cl2 O2 c1c(cc(c(c....
9 3HHX Ki = 4.5 uM PYG C6 H6 O3 c1cc(c(c(c....
10 3I51 Ki = 0.02 uM 45C C6 H4 Cl2 O2 c1c(c(cc(c....
11 2BOY - BHO C7 H7 N O2 c1ccc(cc1)....
12 1S9A - 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 : 1S9A; 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: 1s9a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1S9A; 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: 2) in the query (biounit: 1s9a.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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