› 5xa3

X-ray diffraction
2.2Å resolution

Crystal Structure of P450BM3 with Benzyloxycarbonyl-L-prolyl-L-phenylalanine

Released:
DOI: 10.2210/pdb5xa3/pdb
PDB entry 5xa3 coloured by chain, front view.
PDB entry 5xa3 coloured by chain, side view.
PDB entry 5xa3 coloured by chain, top view.
Source organism: Priestia megaterium NBRC 15308 = ATCC 14581
Primary publication:
Direct Hydroxylation of Benzene to Phenol by Cytochrome P450BM3 Triggered by Amino Acid Derivatives.
Shoji O, Yanagisawa S, Stanfield JK, Suzuki K, Cong Z, Sugimoto H, Shiro Y, Watanabe Y
Angew Chem Int Ed Engl 56 10324-10329 (2017)
PMID: 28544674

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 456 amino acids
Theoretical weight: 52.3 KDa
Source organism: Priestia megaterium NBRC 15308 = ATCC 14581
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P14779 (Residues: 1-456; Coverage: 44%)
Gene names: BG04_163, cyp102, cyp102A1
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
4 bound ligands:
Ligand DMS 4 x DMS
Ligand PRO 4 x PRO
Ligand PHE 4 x PHE
Ligand PHQ 4 x PHQ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL26B2
Spacegroup: P21
Unit cell:
a: 126.234Å b: 58.522Å c: 145.952Å
α: 90° β: 90.02° γ: 90°
R-values:
R R work R free
0.222 0.221 0.253
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

8 review citations

Engineering cytochrome P450 enzyme systems for biomedical and biotechnological applications.
Li et al. (2020)
7 more