› 4o4p

X-ray diffraction
1.83Å resolution

Structure of P450 BM3 A82F F87V in complex with S-omeprazol

Released:
DOI: 10.2210/pdb4o4p/pdb
PDB entry 4o4p coloured by chain, front view.
PDB entry 4o4p coloured by chain, side view.
PDB entry 4o4p coloured by chain, top view.
Source organism: Priestia megaterium
Primary publication:
Human P450-like oxidation of diverse proton pump inhibitor drugs by 'gatekeeper' mutants of flavocytochrome P450 BM3.
Butler CF, Peet C, McLean KJ, Baynham MT, Blankley RT, Fisher K, Rigby SE, Leys D, Voice MW, Munro AW
Biochem J 460 247-59 (2014)
PMID: 24588219

Function and Biology Details

Reactions catalysed: 
RH + [reduced NADPH--hemoprotein reductase] + O(2) = ROH + [oxidized NADPH--hemoprotein reductase] + H(2)O
NADPH + n oxidized hemoprotein = NADP(+) + n reduced hemoprotein
Biochemical function:
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147079 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bifunctional cytochrome P450/NADPH--P450 reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 455 amino acids
Theoretical weight: 52.2 KDa
Source organism: Priestia megaterium
Expression system: Escherichia coli
UniProt:
  • Canonical: P14779 (Residues: 2-456; Coverage: 43%)
Gene names: BG04_163, cyp102, cyp102A1
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
1 bound ligand:
Ligand 1C6 2 x 1C6
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P212121
Unit cell:
a: 59.42Å b: 132.88Å c: 147.49Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.188 0.186 0.221
Expression system: Escherichia coli

Quick links

Citations

3 review citations

A Promiscuous Bacterial P450: The Unparalleled Diversity of BM3 in Pharmaceutical Metabolism.
Thistlethwaite et al. (2021)
2 more

1 mention without citation

Molecular Determinants of Substrate Affinity and Enzyme Activity of a Cytochrome P450BM3 Variant.
Geronimo et al. (2018)