Receptor
PDB id Resolution Class Description Source Keywords
2WL9 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CATECHOL 2,3-DIOXYGENASE RHODOCOCCUS SP. DK17 AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: SUBSTRATE-BINDING MECHANISM OF A TYPE I EXTRADIOL DIOXYGENASE. J.BIOL.CHEM. V. 285 34643 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE A:1301;
B:1300;
C:1300;
D:1301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+3...
GOL A:1303;
A:1304;
D:1302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MBD B:1301;
D:1303;
Valid;
Valid;
none;
none;
submit data
124.137 C7 H8 O2 Cc1cc...
MG A:1302;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WL9 1.9 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CATECHOL 2,3-DIOXYGENASE RHODOCOCCUS SP. DK17 AROMATIC HYDROCARBONS CATABOLISM IRON OXIDOREDUCTASE
Ref.: SUBSTRATE-BINDING MECHANISM OF A TYPE I EXTRADIOL DIOXYGENASE. J.BIOL.CHEM. V. 285 34643 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 352 families.
1 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 311 families.
1 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
8 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
9 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
10 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
11 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
12 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
13 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MBD; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 MBD 1 1
2 2MY 0.583333 0.736842
3 PYG 0.5 0.809524
4 JZ0 0.444444 0.777778
5 3FA 0.4 0.772727
6 3CE 0.4 0.772727
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WL9; Ligand: MBD; 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: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wl9.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2WL9; Ligand: MBD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2wl9.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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