› 8jc4

X-ray diffraction
2.64Å resolution

Crystal structure of the P450 BM3 heme domain mutant F87A-T268V in complex with Pyd-Pid-Phe and hydroxylamine

Released:
DOI: 10.2210/pdb8jc4/pdb
PDB entry 8jc4 coloured by chain, front view.
PDB entry 8jc4 coloured by chain, side view.
PDB entry 8jc4 coloured by chain, top view.
Source organism: Priestia megaterium NBRC 15308 = ATCC 14581
Primary publication:
C(sp3)-H hydroxylation of Broad-Spectrum Alkanes Catalyzed by an Artificial P450 Peroxygenase Driven by omega-Pyridyl Fatty Acyl Amino Acids.
Qin X, Jiang Y, Chen J, Yao F, Jin L, Cong Z
Mol Catal 550 (2023)

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-147081 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bifunctional cytochrome P450/NADPH--P450 reductase Chains: A, B
Molecule details ›
Chains: A, B
Length: 465 amino acids
Theoretical weight: 53.35 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

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
3 bound ligands:
Ligand HOA 2 x HOA
Ligand UCH 4 x UCH
Ligand PHE 4 x PHE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17B1
Spacegroup: P21
Unit cell:
a: 58.839Å b: 148.287Å c: 64.925Å
α: 90° β: 100.38° γ: 90°
R-values:
R R work R free
0.246 0.245 0.28
Expression system: Escherichia coli BL21(DE3)

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