› 6bdi

X-ray diffraction
2.57Å resolution

Crystal structure of human CYP3A4 bound to an inhibitor

Released:
DOI: 10.2210/pdb6bdi/pdb
PDB 6bdi coloured by chain and viewed from the front.
PDB 6bdi coloured by chain and viewed from the side.
PDB 6bdi coloured by chain and viewed from the top.
Source organism: Homo sapiens
Entry author: Sevrioukova I

Function and Biology Details

Reactions catalysed: 
Albendazole + [reduced NADPH--hemoprotein reductase] + O(2) = albendazole S-oxide + [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
Quinine + [reduced NADPH--hemoprotein reductase] + O(2) = 3-hydroxyquinine + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (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:
Ligand DEJ 1 x DEJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: I222
Unit cell:
a: 77.61Å b: 102.43Å c: 127.76Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.195 0.192 0.245
Expression system: Escherichia coli BL21(DE3)

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