› 4l77

X-ray diffraction
1.38Å resolution

P450cin Active Site Water: Implications for Substrate Binding and Solvent Accessibility

Released:
DOI: 10.2210/pdb4l77/pdb
PDB entry 4l77 coloured by chain, front view.
PDB entry 4l77 coloured by chain, side view.
PDB entry 4l77 coloured by chain, top view.
Source organism: Citrobacter braakii
Primary publication:
P450cin active site water: implications for substrate binding and solvent accessibility.
Madrona Y, Hollingsworth SA, Khan B, Poulos TL
Biochemistry 52 5039-50 (2013)
PMID: 23829586

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: 44.74 KDa
Source organism: Citrobacter braakii
Expression system: Escherichia coli DH5[alpha]
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 PG4 2 x PG4
Ligand PEG 2 x PEG
Ligand SO4 1 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 64.397Å b: 68.097Å c: 103.663Å
α: 90° β: 96.12° γ: 90°
R-values:
R R work R free
0.144 0.142 0.178
Expression system: Escherichia coli DH5[alpha]

Quick links

Citations

1 review citation

Applications of isothermal titration calorimetry - the research and technical developments from 2011 to 2015.
Falconer RJ. (2016)
9 other articles

3 mentions without citation

Self-association of a highly charged arginine-rich cell-penetrating peptide.
Tesei et al. (2017)
2 more