› 6h1s

X-ray diffraction
1.95Å resolution

Structure of the BM3 heme domain in complex with fluconazole

Released:
DOI: 10.2210/pdb6h1s/pdb
PDB entry 6h1s coloured by chain, front view.
PDB entry 6h1s coloured by chain, side view.
PDB entry 6h1s coloured by chain, top view.
Source organism: Priestia megaterium
Primary publication:
Novel insights into P450 BM3 interactions with FDA-approved antifungal azole drugs.
Jeffreys LN, Poddar H, Golovanova M, Levy CW, Girvan HM, McLean KJ, Voice MW, Leys D, Munro AW
Sci Rep 9 1577 (2019)
PMID: 30733479

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: 457 amino acids
Theoretical weight: 52.31 KDa
Source organism: Priestia megaterium
Expression system: Escherichia coli
UniProt:
  • Canonical: P14779 (Residues: 2-458; Coverage: 44%)
Gene names: BG04_163, cyp102, cyp102A1
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 2 x HEM
3 bound ligands:
Ligand TPF 2 x TPF
Ligand PO4 5 x PO4
Ligand EDO 9 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 60.937Å b: 119.291Å c: 146.494Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.177 0.175 0.214
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Pharmacomicrobiomics and Drug-Infection Interactions: The Impact of Commensal, Symbiotic and Pathogenic Microorganisms on a Host Response to Drug Therapy.
Torres-Carrillo et al. (2023)
4 other articles

2 mentions without citation

Confrontation of AlphaFold models with experimental structures enlightens conformational dynamics supporting CYP102A1 functions.
Urban et al. (2022)
1 more