› 4uym

X-ray diffraction
2.55Å resolution

Crystal structure of sterol 14-alpha demethylase (CYP51B) from a pathogenic filamentous fungus Aspergillus fumigatus in complex with voriconazole

Released:
DOI: 10.2210/pdb4uym/pdb
PDB entry 4uym coloured by chain, front view.
PDB entry 4uym coloured by chain, side view.
PDB entry 4uym coloured by chain, top view.
Source organism: Aspergillus fumigatus
Primary publication:
Structure-Functional Characterization of Cytochrome P450 Sterol 14α-Demethylase (CYP51B) from Aspergillus fumigatus and Molecular Basis for the Development of Antifungal Drugs.
Hargrove TY, Wawrzak Z, Lamb DC, Guengerich FP, Lepesheva GI
J Biol Chem 290 23916-34 (2015)
PMID: 26269599

Function and Biology Details

Reaction catalysed: 
(1a) a 14-alpha-methylsteroid + [reduced NADPH--hemoprotein reductase] + O(2) = a 14-alpha-hydroxysteroid + [oxidized NADPH--hemoprotein reductase] + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-123228 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sterol 14-alpha demethylase cyp51B Chains: A, B
Molecule details ›
Chains: A, B
Length: 470 amino acids
Theoretical weight: 53.25 KDa
Source organism: Aspergillus fumigatus
Expression system: Escherichia coli
UniProt:
  • Canonical: E9QY26 (Residues: 50-518; Coverage: 90%)
Gene names: AFUA_7G03740, cyp51B
Sequence domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 2 x HEM
Ligand VOR 2 x VOR
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P31
Unit cell:
a: 109.193Å b: 109.193Å c: 90.211Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.211 0.21 0.239
Expression system: Escherichia coli

Quick links

Citations

12 review citations

Recent Structural Insights into Cytochrome P450 Function.
Guengerich et al. (2016)
11 more

15 mentions without citation

Structural analyses of Candida albicans sterol 14α-demethylase complexed with azole drugs address the molecular basis of azole-mediated inhibition of fungal sterol biosynthesis.
Hargrove et al. (2017)
14 more