Receptor
PDB id Resolution Class Description Source Keywords
5IKI 2.4 Å EC: 1.14.99.- CYP106A2 WITH SUBSTRATE ABIETIC ACID BACILLUS MEGATERIUM MONO-OXYGENASE CYTOCHROME P450 15-BETA-HYDROXYLASE OXIDOR
Ref.: CRYSTAL STRUCTURE OF CYP106A2 IN SUBSTRATE-FREE AND SUBSTRATE-BOUND FORM. CHEMBIOCHEM V. 17 852 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A9H B:502;
Valid;
none;
Kd = 63.84 uM
302.451 C20 H30 O2 CC(C)...
HEM B:501;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5IKI 2.4 Å EC: 1.14.99.- CYP106A2 WITH SUBSTRATE ABIETIC ACID BACILLUS MEGATERIUM MONO-OXYGENASE CYTOCHROME P450 15-BETA-HYDROXYLASE OXIDOR
Ref.: CRYSTAL STRUCTURE OF CYP106A2 IN SUBSTRATE-FREE AND SUBSTRATE-BOUND FORM. CHEMBIOCHEM V. 17 852 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5IKI Kd = 63.84 uM A9H C20 H30 O2 CC(C)C1=CC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5IKI Kd = 63.84 uM A9H C20 H30 O2 CC(C)C1=CC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5IKI Kd = 63.84 uM A9H C20 H30 O2 CC(C)C1=CC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A9H; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 A9H 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: A9H; Similar ligands found: 4
No: Ligand Similarity coefficient
1 1WO 0.8956
2 WV7 0.8705
3 2WU 0.8634
4 S98 0.8626
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5IKI; Ligand: A9H; 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: 5iki.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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