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 RHODOCOCCUS OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENASE FROM THE CHLOROPHENOL-UTILIZING GRAM-POSITIVE RHODOCOCCUS OPACUS 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 RHODOCOCCUS OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 4-CHLOROCATECHOL 1,2-DIOXYGENASE FROM THE CHLOROPHENOL-UTILIZING GRAM-POSITIVE RHODOCOCCUS OPACUS 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: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 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: 14
This union binding pocket(no: 1) in the query (biounit: 1s9a.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WTX VDO 0.04454 0.40385 1.94553
2 2OMN IPH 0.004252 0.4268 2.30415
3 5N53 8NB 0.004512 0.42634 2.5641
4 1QMG DMV 0.007789 0.41695 2.72374
5 1CZA G6P 0.00537 0.41855 3.11284
6 1FHX 4IP 0.01404 0.40048 4.65116
7 3BEO UD1 0.01472 0.42023 4.66926
8 1NZY BCA 0.04271 0.42081 5.83658
9 2QCS ANP 0.0306 0.40114 6.22568
10 3UPY FOM 0.007833 0.41764 8.17121
11 1L5J TRA 0.01147 0.40478 8.94942
12 2YAJ 4HP 0.005314 0.42124 11.6279
13 1EOC 4NC 0.000003859 0.55082 29.0456
14 1TMX BEZ 0.0000002114 0.62514 48.249
Pocket No.: 2; Query (leader) PDB : 1S9A; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback