› 4rrt

X-ray diffraction
2.2Å resolution

Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with (+)-3-carene

Released:
DOI: 10.2210/pdb4rrt/pdb
PDB entry 4rrt coloured by chain, front view.
PDB entry 4rrt coloured by chain, side view.
PDB entry 4rrt coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structural and biophysical characterization of human cytochromes P450 2B6 and 2A6 bound to volatile hydrocarbons: analysis and comparison.
Shah MB, Wilderman PR, Liu J, Jang HH, Zhang Q, Stout CD, Halpert JR
Mol Pharmacol 87 649-59 (2015)
PMID: 25585967

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
Molecule details ›
Chains: A, B
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

4 bound ligands:
Ligand HEM 2 x HEM
Ligand 3V4 2 x 3V4
Ligand CM5 6 x CM5
Ligand GOL 2 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P32
Unit cell:
a: 78.07Å b: 78.07Å c: 203.081Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.173 0.17 0.222
Expression system: Escherichia coli

Quick links

Citations

9 citation in other articles

Halogen-π Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
Shah et al. (2017)
8 more

1 mention without citation

Structural and biophysical characterization of human cytochromes P450 2B6 and 2A6 bound to volatile hydrocarbons: analysis and comparison.
Shah et al. (2015)