› 4fb2

X-ray diffraction
1.37Å resolution

Crystal Structure of Substrate-Free P450cin

Released:
DOI: 10.2210/pdb4fb2/pdb
PDB entry 4fb2 coloured by chain, front view.
PDB entry 4fb2 coloured by chain, side view.
PDB entry 4fb2 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, C, D
Molecule details ›
Chains: A, B, C, D
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

3 bound ligands:
Ligand HEM 4 x HEM
Ligand EDO 5 x EDO
Ligand CL 4 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-1
Spacegroup: P1
Unit cell:
a: 60.383Å b: 83.912Å c: 88.192Å
α: 96.81° β: 96.39° γ: 89.94°
R-values:
R R work R free
0.138 0.136 0.167
Expression system: Escherichia coli

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Citations

1 review citation

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