Receptor
PDB id Resolution Class Description Source Keywords
2BOY 1.9 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENASE FROM RHODOCOCCUS OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENASE KEY ENZYME OF A NEW MODIFIED ORTHO-PATHWAY FROM THE GRAM-POSITIVE RHODOCOCCUS OPACUS 1CP GROWN ON 2-CHLOROPHENOL J.MOL.BIOL. V. 360 788 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BHO A:1256;
B:1256;
C:1256;
D:1256;
E:1256;
F:1256;
G:1256;
H:1256;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
137.136 C7 H7 N O2 c1ccc...
FE A:1255;
B:1255;
C:1255;
D:1255;
E:1255;
F:1255;
G:1255;
H:1255;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
LPP A:1257;
B:1257;
C:1257;
D:1257;
E:1257;
F:1257;
G:1257;
H:1257;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
648.891 C35 H69 O8 P CCCCC...
MG A:1258;
A:1259;
B:1258;
B:1259;
B:1260;
C:1258;
C:1259;
C:1260;
C:1261;
D:1258;
D:1259;
E:1258;
F:1258;
G:1258;
H:1258;
H:1259;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BOY 1.9 Å EC: 1.13.11.1 CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENASE FROM RHODOCOCCUS OPACUS 1CP RHODOCOCCUS OPACUS BETA BARREL OXIDOREDUCTASE DIOXYGENASE
Ref.: CRYSTAL STRUCTURE OF 3-CHLOROCATECHOL 1,2-DIOXYGENASE KEY ENZYME OF A NEW MODIFIED ORTHO-PATHWAY FROM THE GRAM-POSITIVE RHODOCOCCUS OPACUS 1CP GROWN ON 2-CHLOROPHENOL J.MOL.BIOL. V. 360 788 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2BOY - BHO C7 H7 N 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 2BOY - BHO C7 H7 N 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: BHO; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BHO 1 1
2 069 0.421053 0.8
3 SHA 0.405405 0.685714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 2boy.bio4) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5N53 8NB 0.01417 0.40551 1.53846
2 4X7Y SAH 0.03324 0.40808 1.5748
3 4X7G 3Y8 0.01096 0.42689 1.59363
4 1Q9I TEO 0.04402 0.41194 2.3622
5 4UWJ MYA 0.03145 0.42288 2.75591
6 4UWJ 7L5 0.03145 0.42288 2.75591
7 5U98 1KX 0.04733 0.41024 3.0303
8 1V47 ADX 0.00886 0.41209 3.14961
9 5EPA AKG 0.003244 0.4063 3.14961
10 4D4U FUC 0.02416 0.4019 3.14961
11 4WB6 ATP 0.01859 0.40448 4.72441
12 1CZA G6P 0.0105 0.40258 4.72441
13 1OYF MHN 0.01385 0.40671 4.95868
14 3LKF PC 0.006256 0.42533 5.11811
15 5J60 FAD 0.01422 0.42618 5.51181
16 3VOT ADP 0.009675 0.40426 5.90551
17 4P7X YCP 0.01207 0.40202 5.90551
18 4P7X AKG 0.01207 0.40202 5.90551
19 4IN9 SER TRP PHE PRO 0.005251 0.4304 6.0241
20 1MO9 KPC 0.04592 0.42174 8.26772
21 4DHL 0K7 0.009889 0.41163 8.26772
22 1FHX 4IP 0.01789 0.40002 11.6279
23 1KR3 113 0.02024 0.40547 13.3621
24 1EOC 4NC 0.0000008976 0.59372 27.7512
25 1TMX BEZ 0.0000003735 0.6215 45.2756
Pocket No.: 2; Query (leader) PDB : 2BOY; Ligand: BHO; 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: 2boy.bio4) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2boy.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 2boy.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JCM NAD 0.04249 0.41695 2.75591
2 5JCM ISD 0.04249 0.41695 2.75591
3 5JCM FAD 0.04148 0.41695 2.75591
4 3LAD FAD 0.04336 0.40291 3.93701
5 2F5Z FAD 0.04886 0.40101 5.11811
6 5JCA FAD 0.0137 0.42883 6.69291
7 4WH9 3M8 0.004789 0.4188 7.65027
Pocket No.: 5; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: 7
This union binding pocket(no: 5) in the query (biounit: 2boy.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4BV6 FAD 0.02284 0.4165 1.9685
2 3NT6 FAD 0.0252 0.41157 4.72441
3 5A89 FMN 0.01691 0.42323 5.76923
4 5A89 ADP 0.01691 0.42323 5.76923
5 3CGD FAD 0.04039 0.42389 7.08661
6 3CGD COA 0.04039 0.42389 7.08661
7 5E58 CPZ 0.01374 0.40511 9.05512
Pocket No.: 6; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2boy.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: 3
This union binding pocket(no: 7) in the query (biounit: 2boy.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UYK 0CX 0.02562 0.40826 3.14961
2 3UPY FOM 0.009179 0.41288 4.72441
3 5BUK FAD 0.04783 0.40229 5.51181
Pocket No.: 8; Query (leader) PDB : 2BOY; Ligand: BHO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2boy.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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