› 1nr6

X-ray diffraction
2.1Å resolution

MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH DICLOFENAC

Released:
DOI: 10.2210/pdb1nr6/pdb
PDB entry 1nr6 coloured by chain, front view.
PDB entry 1nr6 coloured by chain, side view.
PDB entry 1nr6 coloured by chain, top view.
Source organism: Oryctolagus cuniculus
Primary publication:
Structure of mammalian cytochrome P450 2C5 complexed with diclofenac at 2.1 A resolution: evidence for an induced fit model of substrate binding.
Wester MR, Johnson EF, Marques-Soares C, Dijols S, Dansette PM, Mansuy D, Stout CD
Biochemistry 42 9335-45 (2003)
PMID: 12899620

Function and Biology Details

Reaction catalysed: 
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132312 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Cytochrome P450 2C5 Chain: A
Molecule details ›
Chain: A
Length: 473 amino acids
Theoretical weight: 53.88 KDa
Source organism: Oryctolagus cuniculus
Expression system: Escherichia coli
UniProt:
  • Canonical: P00179 (Residues: 27-487; Coverage: 95%)
Gene name: CYP2C5
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 1 x HEM
2 bound ligands:
Ligand SO4 2 x SO4
Ligand DIF 1 x DIF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL11-1
Spacegroup: I222
Unit cell:
a: 73.94Å b: 130.02Å c: 172.78Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.231 0.231 0.268
Expression system: Escherichia coli

Quick links

Citations

24 review citations

The Halogen Bond.
Cavallo et al. (2016)
23 more

18 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)
17 more