› 5ufg

X-ray diffraction
1.76Å resolution

Crystal Structure of CYP2B6 (Y226H/K262R/I114V) in complex with myrtenyl bromide

Released:
DOI: 10.2210/pdb5ufg/pdb
PDB entry 5ufg coloured by chain, front view.
PDB entry 5ufg coloured by chain, side view.
PDB entry 5ufg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Halogen-π Interactions in the Cytochrome P450 Active Site: Structural Insights into Human CYP2B6 Substrate Selectivity.
Shah MB, Liu J, Zhang Q, Stout CD, Halpert JR
ACS Chem Biol 12 1204-1210 (2017)
PMID: 28368100

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 Chain: A
Molecule details ›
Chain: A
Length: 476 amino acids
Theoretical weight: 54.63 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 1 x HEM
Ligand CM5 3 x CM5
Ligand 85D 1 x 85D
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL14-1
Spacegroup: P3221
Unit cell:
a: 77.12Å b: 77.12Å c: 202.201Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.177 0.175 0.204
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Halogenase engineering and its utility in medicinal chemistry.
Fraley et al. (2018)
2 more

1 mention without citation

Cytochrome P450 and P-gp Mediated Herb-Drug Interactions and Molecular Docking Studies of Garcinol.
Bolla et al. (2021)