› 6k3q

X-ray diffraction
2.06Å resolution

Crystal Structure of P450BM3 with N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine

Released:
DOI: 10.2210/pdb6k3q/pdb
PDB entry 6k3q coloured by chain, front view.
PDB entry 6k3q coloured by chain, side view.
PDB entry 6k3q coloured by chain, top view.
Source organism: Priestia megaterium
Primary publication:
Systematic Evolution of Decoy Molecules for the Highly Efficient Hydroxylation of Benzene and Small Alkanes Catalyzed by Wild-Type Cytochrome P450BM3
Yonemura K, Ariyasu S, Stanfield JK, Suzuki K, Onoda H, Kasai C, Sugimoto H, Aiba Y, Watanabe Y, Shoji O
ACS Catalysis 10 9136-9144 (2020)

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: 456 amino acids
Theoretical weight: 52.3 KDa
Source organism: Priestia megaterium
Expression system: Escherichia coli
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
2 bound ligands:
Ligand DMS 2 x DMS
Ligand D0F 2 x D0F
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: AichiSR BEAMLINE BL2S1
Spacegroup: P21
Unit cell:
a: 58.952Å b: 148.479Å c: 64.478Å
α: 90° β: 99.31° γ: 90°
R-values:
R R work R free
0.213 0.21 0.265
Expression system: Escherichia coli

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