Receptor
PDB id Resolution Class Description Source Keywords
2WM4 2.11 Å EC: 1.14.15.14 X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS CYTOCHROME P45 IN COMPLEX WITH PHYTANIC ACID MYCOBACTERIUM TUBERCULOSIS METAL-BINDING OXIDOREDUCTASE OMEGA-HYDROXYLATION P450 IRFATTY ACID MONOOXYGENASE
Ref.: BIOCHEMICAL AND STRUCTURAL CHARACTERIZATION OF CYP1 METHYL-BRANCHED LIPID OMEGA-HYDROXYLASE FROM MYCOBA TUBERCULOSIS. PROC. NATL. ACAD. SCI. V. 106 20687 2009 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1430;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
HEM A:450;
Part of Protein;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
VGJ A:1429;
Valid;
none;
submit data
312.53 C20 H40 O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T0J 1.25 Å EC: 1.14.15.14 CRYSTAL STRUCTURE OF CYP124 IN COMPLEX WITH SQ109 MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV) CYTOCHROME P450 CYP OXIDOREDUCTASE SQ109 SQ 109 MMPL3TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS ANTITUBERCULOSISSUBSTRATE
Ref.: HYDROXYLATION OF ANTITUBERCULAR DRUG CANDIDATE, SQ1 MYCOBACTERIAL CYTOCHROME P450. INT J MOL SCI V. 21 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6T0J Kd = 3.4 uM RWZ C22 H38 N2 CC(=CCC/C(....
2 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
70% 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 6T0J Kd = 3.4 uM RWZ C22 H38 N2 CC(=CCC/C(....
2 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6BLD Kd = 3.6 uM DXJ C13 H20 O CC(=CCC/C(....
2 6T0J Kd = 3.4 uM RWZ C22 H38 N2 CC(=CCC/C(....
3 2WM4 - VGJ C20 H40 O2 CC(C)CCC[C....
4 3IW2 Kd = 11.7 uM EKO C18 H15 Cl3 N2 O c1cc(ccc1C....
5 3IW1 - ASD C19 H26 O2 C[C@]12CCC....
6 2X5W Kd = 1.18 uM K2B C27 H44 O CC(C)CCC[C....
7 2XC3 Kd = 1.68 uM RT8 C24 H28 N4 O2 CC1CCC(CC1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: VGJ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 VGJ 1 1
2 4XW 0.416667 0.724138
3 ER0 0.4 0.611111
Similar Ligands (3D)
Ligand no: 1; Ligand: VGJ; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6T0J; Ligand: RWZ; 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: 6t0j.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback