› 7yd9

X-ray diffraction
1.75Å resolution

Crystal structure of the P450 BM3 heme domain mutant F87G/T268V/A184V/A328V in complex with N-imidazolyl-hexanoyl-L-phenylalanine,methylbenzene and hydroxylamine

Released:
DOI: 10.2210/pdb7yd9/pdb
PDB entry 7yd9 coloured by chain, front view.
PDB entry 7yd9 coloured by chain, side view.
PDB entry 7yd9 coloured by chain, top view.
Source organism: Priestia megaterium NBRC 15308 = ATCC 14581
Primary publication:
Regiodivergent and Enantioselective Hydroxylation of C-H bonds by Synergistic Use of Protein Engineering and Exogenous Dual-Functional Small Molecules.
Chen J, Dong S, Fang W, Jiang Y, Chen Z, Qin X, Wang C, Zhou H, Jin L, Feng Y, Wang B, Cong Z
Angew Chem Int Ed Engl 62 e202215088 (2023)
PMID: 36417593

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:
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: 466 amino acids
Theoretical weight: 53.52 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 IC6 2 x IC6
Ligand HOA 2 x HOA
Ligand MBN 2 x MBN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL02U1
Spacegroup: P21
Unit cell:
a: 58.552Å b: 148.3Å c: 64.3Å
α: 90° β: 100.34° γ: 90°
R-values:
R R work R free
0.193 0.191 0.226
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)
1 other article