› 3qu8

X-ray diffraction
2.8Å resolution

Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-(4-Nitrobenzyl)pyridine.

Released:
DOI: 10.2210/pdb3qu8/pdb
PDB entry 3qu8 coloured by chain, front view.
PDB entry 3qu8 coloured by chain, side view.
PDB entry 3qu8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structures of cytochrome P450 2B6 bound to 4-benzylpyridine and 4-(4-nitrobenzyl)pyridine: insight into inhibitor binding and rearrangement of active site side chains.
Shah MB, Pascual J, Zhang Q, Stout CD, Halpert JR
Mol Pharmacol 80 1047-55 (2011)
PMID: 21875942

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-149066 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 2B6 Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 476 amino acids
Theoretical weight: 54.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P20813 (Residues: 20-491; Coverage: 96%)
Gene name: CYP2B6
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

3 bound ligands:
Ligand HEM 6 x HEM
Ligand 3QU 5 x 3QU
Ligand CM5 8 x CM5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: P32
Unit cell:
a: 101.88Å b: 101.88Å c: 299.509Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.22 0.218 0.259
Expression system: Escherichia coli

Quick links

Citations

9 review citations

Cytochrome P450 enzymes in drug metabolism: regulation of gene expression, enzyme activities, and impact of genetic variation.
Zanger et al. (2013)
8 more

7 mentions without citation

Ligand Access Channels in Cytochrome P450 Enzymes: A Review.
Urban et al. (2018)
6 more