Receptor
PDB id Resolution Class Description Source Keywords
3ZGJ 1.95 Å EC: 1.13.11.46 S221M V223F Y359A MUTANT OF 4-HYDROXYMANDELATE SYNTHASE FROM STREPTOMYCES COELICOLOR STREPTOMYCES COELICOLOR OXIDOREDUCTASE DIOXYGENASE NON-HEME IRON OXYGENASE BENZYLHYDROXYLATION
Ref.: INVERSION OF ENANTIOSELECTIVITY OF A MONONUCLEAR NO IRON(II)-DEPENDENT HYDROXYLASE BY TUNING THE INTERP METAL CENTER GEOMETRY AND PROTEIN STRUCTURE ANGEW.CHEM.INT.ED.ENGL. V. 52 9677 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO B:1368;
A:1368;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
RMN B:1369;
A:1369;
Valid;
Valid;
none;
none;
submit data
152.147 C8 H8 O3 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3ZGJ 1.95 Å EC: 1.13.11.46 S221M V223F Y359A MUTANT OF 4-HYDROXYMANDELATE SYNTHASE FROM STREPTOMYCES COELICOLOR STREPTOMYCES COELICOLOR OXIDOREDUCTASE DIOXYGENASE NON-HEME IRON OXYGENASE BENZYLHYDROXYLATION
Ref.: INVERSION OF ENANTIOSELECTIVITY OF A MONONUCLEAR NO IRON(II)-DEPENDENT HYDROXYLASE BY TUNING THE INTERP METAL CENTER GEOMETRY AND PROTEIN STRUCTURE ANGEW.CHEM.INT.ED.ENGL. V. 52 9677 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZGJ - RMN C8 H8 O3 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 2 families.
1 3ZGJ - RMN C8 H8 O3 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 1 families.
1 2R5V - HHH C8 H8 O4 c1cc(ccc1[....
2 3ZGJ - RMN C8 H8 O3 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RMN; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 RMN 1 1
2 SMN 1 1
3 791 0.53125 0.6
4 M74 0.514286 0.833333
5 GRO 0.5 0.625
6 HHH 0.5 0.789474
7 M72 0.45 0.75
8 9F5 0.425532 0.681818
9 56D 0.421053 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3ZGJ; Ligand: RMN; 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: 3zgj.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3ZGJ; Ligand: RMN; 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: 3zgj.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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