Receptor
PDB id Resolution Class Description Source Keywords
6BLD 2 Å NON-ENZYME: OTHER MYCOBACTERIUM MARINUM CYTOCHROME P450 CYP268A2 IN COMPLEX WI PSEUDOIONONE MYCOBACTERIUM MARINUM CYTOCHROME P450 MONOOXYGENASE HEME PROTEIN OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERISATION OF THE C P450 ENZYME CYP268A2 FROM BIOCHEM. J. V. 475 705 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXJ A:502;
 Valid;
 none;
 Kd = 3.6 uM
192.297 C13 H20 O CC(=C...
HEM A:501;
 Part of Protein;
 none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BLD 2 Å NON-ENZYME: OTHER MYCOBACTERIUM MARINUM CYTOCHROME P450 CYP268A2 IN COMPLEX WI PSEUDOIONONE MYCOBACTERIUM MARINUM CYTOCHROME P450 MONOOXYGENASE HEME PROTEIN OXIDOREDUCTASE
Ref.: STRUCTURAL AND FUNCTIONAL CHARACTERISATION OF THE C P450 ENZYME CYP268A2 FROM BIOCHEM. J. V. 475 705 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6BLD Kd = 3.6 uM DXJ C13 H20 O CC(=CCC/C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6BLD Kd = 3.6 uM DXJ C13 H20 O CC(=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: DXJ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 DXJ 1 1
2 GRQ 0.526316 0.9375
3 NS5 0.448276 0.684211
4 58X 0.428571 0.714286
5 650 0.421053 0.8125
6 0VT 0.405405 0.882353
7 SPO 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: DXJ; Similar ligands found: 15
No: Ligand Similarity coefficient
1 DKA 0.9257
2 HZZ 0.9221
3 11A 0.9008
4 GC7 0.8999
5 5D4 0.8858
6 U4G 0.8853
7 AZ1 0.8852
8 9OD 0.8846
9 M12 0.8812
10 DAO 0.8791
11 Q9C 0.8707
12 DHJ 0.8638
13 MGB 0.8638
14 20N 0.8636
15 49G 0.8592
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BLD; Ligand: DXJ; 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: 6bld.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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