› 5uda

X-ray diffraction
1.93Å resolution

Crystal structure of CYP2B6 (Y226H/K262R) in complex with a monoterpene bornane

Released:
DOI: 10.2210/pdb5uda/pdb
PDB entry 5uda coloured by chain, front view.
PDB entry 5uda coloured by chain, side view.
PDB entry 5uda 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 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

3 bound ligands:
Ligand HEM 2 x HEM
Ligand CAE 2 x CAE
Ligand CM5 6 x CM5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P32
Unit cell:
a: 77.49Å b: 77.49Å c: 202.15Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.173 0.21
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

Development of iPSC-based clinical trial selection platform for patients with ultrarare diseases.
Sequiera et al. (2022)