› 2fdw

X-ray diffraction
2.05Å resolution

Crystal Structure Of Human Microsomal P450 2A6 with the inhibitor (5-(Pyridin-3-yl)furan-2-yl)methanamine bound

Released:
DOI: 10.2210/pdb2fdw/pdb
PDB entry 2fdw coloured by chain, front view.
PDB entry 2fdw coloured by chain, side view.
PDB entry 2fdw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthetic inhibitors of cytochrome P-450 2A6: inhibitory activity, difference spectra, mechanism of inhibition, and protein cocrystallization.
Yano JK, Denton TT, Cerny MA, Zhang X, Johnson EF, Cashman JR
J Med Chem 49 6987-7001 (2006)
PMID: 17125252

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-145860 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 2A6 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 476 amino acids
Theoretical weight: 54.67 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11509 (Residues: 29-494; Coverage: 94%)
Gene names: CYP2A3, CYP2A6
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 4 x HEM
Ligand D3G 4 x D3G
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P21
Unit cell:
a: 69.746Å b: 157.564Å c: 103.789Å
α: 90° β: 91.88° γ: 90°
R-values:
R R work R free
0.207 0.205 0.241
Expression system: Escherichia coli

Quick links

Citations

9 review citations

Chemical inhibitors of cytochrome P450 isoforms in human liver microsomes: a re-evaluation of P450 isoform selectivity.
Khojasteh et al. (2011)
8 more

8 mentions without citation

Structural features of cytochromes P450 and ligands that affect drug metabolism as revealed by X-ray crystallography and NMR.
Gay et al. (2010)
7 more