› 3ksw

X-ray diffraction
3.05Å resolution

Crystal structure of sterol 14alpha-demethylase (CYP51) from Trypanosoma cruzi in complex with an inhibitor VNF ((4-(4-chlorophenyl)-N-[2-(1H-imidazol-1-yl)-1-phenylethyl]benzamide)

Released:
DOI: 10.2210/pdb3ksw/pdb
PDB entry 3ksw coloured by chain, front view.
PDB entry 3ksw coloured by chain, side view.
PDB entry 3ksw coloured by chain, top view.
Source organism: Trypanosoma cruzi
Primary publication:
Structural insights into inhibition of sterol 14alpha-demethylase in the human pathogen Trypanosoma cruzi.
Lepesheva GI, Hargrove TY, Anderson S, Kleshchenko Y, Furtak V, Wawrzak Z, Villalta F, Waterman MR
J Biol Chem 285 25582-90 (2010)
PMID: 20530488

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-182234 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sterol 14-alpha demethylase Chain: A
Molecule details ›
Chain: A
Length: 458 amino acids
Theoretical weight: 52.35 KDa
Source organism: Trypanosoma cruzi
Expression system: Escherichia coli
UniProt:
  • Canonical: Q7Z1V1 (Residues: 30-481; Coverage: 94%)
Gene names: CYP51, Tc00.1047053506297.260, Tc00.1047053510101.50
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 1 x HEM
Ligand VNF 1 x VNF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-BM
Spacegroup: P3121
Unit cell:
a: 66.468Å b: 66.468Å c: 234.281Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.247 0.245 0.292
Expression system: Escherichia coli

Quick links

Citations

15 review citations

Fungal cytochrome P450 sterol 14α-demethylase (CYP51) and azole resistance in plant and human pathogens.
Becher et al. (2012)
14 more

13 mentions without citation

Structural basis for conservation in the CYP51 family.
Lepesheva et al. (2011)
12 more