› 7wdh

X-ray diffraction
1.68Å resolution

Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine, phenol and hydroxylamine

Released:
DOI: 10.2210/pdb7wdh/pdb
PDB entry 7wdh coloured by chain, front view.
PDB entry 7wdh coloured by chain, side view.
PDB entry 7wdh coloured by chain, top view.
Source organism: Priestia megaterium
Primary publication:
Engineering Cytochrome P450BM3 Enzymes for Direct Nitration of Unsaturated Hydrocarbons.
Wang X, Lin X, Jiang Y, Qin X, Ma N, Yao F, Dong S, Liu C, Feng Y, Jin L, Xian M, Cong Z
Angew Chem Int Ed Engl 62 e202217678 (2023)
PMID: 36660956

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:
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
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 IC6 4 x IC6
Ligand IPH 7 x IPH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL02U1
Spacegroup: P21
Unit cell:
a: 58.893Å b: 148.005Å c: 65.467Å
α: 90° β: 100.24° γ: 90°
R-values:
R R work R free
0.179 0.179 0.2
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

1 review citation

Artificial Small Molecules as Cofactors and Biomacromolecular Building Blocks in Synthetic Biology: Design, Synthesis, Applications, and Challenges.
Liu et al. (2023)