Receptor
PDB id Resolution Class Description Source Keywords
3R9C 2.14 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS CYP164A2 WITH E BOUND MYCOBACTERIUM SMEGMATIS CYTOCHROME P450 MONOOXYGENASE OXIDOREDUCTASE
Ref.: AN ENLARGED, ADAPTABLE ACTIVE SITE IN CYP164 FAMILY ENZYMES, THE SOLE P450 IN MYCOBACTERIUM LEPRAE. ANTIMICROB.AGENTS CHEMOTHER. V. 56 391 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ECL A:451;
A:452;
 Valid;
Valid;
 none;
none;
 Kd = 0.098 uM
381.684 C18 H15 Cl3 N2 O c1cc(...
EDO A:419;
A:420;
A:421;
A:422;
A:423;
A:424;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
HEM A:450;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
NA A:425;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R9C 2.14 Å EC: 1.14.-.- CRYSTAL STRUCTURE OF MYCOBACTERIUM SMEGMATIS CYP164A2 WITH E BOUND MYCOBACTERIUM SMEGMATIS CYTOCHROME P450 MONOOXYGENASE OXIDOREDUCTASE
Ref.: AN ENLARGED, ADAPTABLE ACTIVE SITE IN CYP164 FAMILY ENZYMES, THE SOLE P450 IN MYCOBACTERIUM LEPRAE. ANTIMICROB.AGENTS CHEMOTHER. V. 56 391 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 3R9C Kd = 0.098 uM ECL C18 H15 Cl3 N2 O c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ECL; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 ECN 1 1
2 ECL 1 1
3 X89 0.701493 0.97619
4 FJQ 0.643836 0.909091
5 EKO 0.493333 0.680851
Similar Ligands (3D)
Ligand no: 1; Ligand: ECL; Similar ligands found: 1
No: Ligand Similarity coefficient
1 XMS 0.8702
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R9C; Ligand: ECL; 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: 3r9c.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R9C; Ligand: ECL; 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: 3r9c.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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