› 4fyz

X-ray diffraction
2.32Å resolution

Crystal Structure of Nitrosyl Cytochrome P450cin

Released:
DOI: 10.2210/pdb4fyz/pdb
PDB entry 4fyz coloured by chain, front view.
PDB entry 4fyz coloured by chain, side view.
PDB entry 4fyz coloured by chain, top view.
Source organism: Citrobacter braakii
Primary publication:
Crystal structures of substrate-free and nitrosyl cytochrome P450cin: implications for O(2) activation.
Madrona Y, Tripathi S, Li H, Poulos TL
Biochemistry 51 6623-31 (2012)
PMID: 22775403

Function and Biology Details

Reaction catalysed: 
1,8-cineole + [reduced flavodoxin] + O(2) = 2-endo-hydroxy-1,8-cineole + [oxidized flavodoxin] + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-186615 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
1,8-cineole 2-endo-monooxygenase Chains: A, B
Molecule details ›
Chains: A, B
Length: 398 amino acids
Theoretical weight: 44.79 KDa
Source organism: Citrobacter braakii
Expression system: Escherichia coli
UniProt:
  • Canonical: Q8VQF6 (Residues: 8-404; Coverage: 98%)
Gene name: cinA
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

5 bound ligands:
Ligand HEM 2 x HEM
Ligand CNL 2 x CNL
Ligand NO 2 x NO
Ligand PG4 2 x PG4
Ligand PEG 2 x PEG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P21
Unit cell:
a: 64.176Å b: 68.437Å c: 104.047Å
α: 90° β: 95.79° γ: 90°
R-values:
R R work R free
0.196 0.193 0.251
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Simulation with quantum mechanics/molecular mechanics for drug discovery.
Barbault et al. (2015)
5 other articles