6bcz

X-ray diffraction
2.23Å resolution

Crystal structure of human CYP3A4 bound to an inhibitor

Released:
Source organism: Homo sapiens
Entry author: Sevrioukova I

Function and Biology Details

Reactions catalysed:
Quinine + [reduced NADPH--hemoprotein reductase] + O(2) = 3-hydroxyquinine + [oxidized NADPH--hemoprotein reductase] + H(2)O
1,8-cineole + [reduced NADPH--hemoprotein reductase] + O(2) = 2-exo-hydroxy-1,8-cineole + [oxidized NADPH--hemoprotein reductase] + H(2)O
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
Albendazole + [reduced NADPH--hemoprotein reductase] + O(2) = albendazole S-oxide + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 3A4 Chain: A
Molecule details ›
Chain: A
Length: 487 amino acids
Theoretical weight: 55.76 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P08684 (Residues: 21-503; Coverage: 96%)
Gene names: CYP3A3, CYP3A4
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
1 bound ligand:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: I222
Unit cell:
a: 77.369Å b: 101.16Å c: 128.09Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.2 0.261
Expression system: Escherichia coli BL21(DE3)