› 5a5i

X-ray diffraction
2Å resolution

Cytochrome 2C9 P450 inhibitor complex

Released:
DOI: 10.2210/pdb5a5i/pdb
PDB entry 5a5i coloured by chain, front view.
PDB entry 5a5i coloured by chain, side view.
PDB entry 5a5i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a Novel Binding Pocket for Cyp 2C9 Inhibitors: Crystallography, Pharmacophore Modelling and Inhibitor Sar.
Skerratt SE, De Groot MJ, Phillips C
Med.Chem.Comm. 7 813- (2016)

Function and Biology Details

Reactions catalysed: 
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
(S)-limonene + [reduced NADPH--hemoprotein reductase] + O(2) = (-)-trans-carveol + [oxidized NADPH--hemoprotein reductase] + H(2)O
(S)-limonene + [reduced NADPH--hemoprotein reductase] + O(2) = (-)-perillyl alcohol + [oxidized NADPH--hemoprotein reductase] + H(2)O
(+)-(R)-limonene + [reduced NADPH--hemoprotein reductase] + O(2) = (+)-trans-carveol + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145899 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 2C9 Chain: A
Molecule details ›
Chain: A
Length: 477 amino acids
Theoretical weight: 54.32 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P11712 (Residues: 23-489; Coverage: 95%)
Gene names: CYP2C10, CYP2C9
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
1 bound ligand:
Ligand XI1 1 x XI1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF
Spacegroup: R3
Unit cell:
a: 92.217Å b: 92.217Å c: 170.414Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.214 0.212 0.245
Expression system: Escherichia coli

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