PDBe 4i4h

X-ray diffraction
2.9Å resolution

Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir

Released:

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
monomeric (preferred)
homo tetramer
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

2 bound ligands:

No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: I222
Unit cell:
a: 77.76Å b: 100.06Å c: 131.4Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.198 0.195 0.269
Expression system: Escherichia coli BL21(DE3)