› 3gw9

X-ray diffraction
1.87Å resolution

Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide

Released:
DOI: 10.2210/pdb3gw9/pdb
PDB entry 3gw9 coloured by chain, front view.
PDB entry 3gw9 coloured by chain, side view.
PDB entry 3gw9 coloured by chain, top view.
Source organism: Trypanosoma brucei
Primary publication:
Crystal structures of Trypanosoma brucei sterol 14alpha-demethylase and implications for selective treatment of human infections.
Lepesheva GI, Park HW, Hargrove TY, Vanhollebeke B, Wawrzak Z, Harp JM, Sundaramoorthy M, Nes WD, Pays E, Chaudhuri M, Villalta F, Waterman MR
J Biol Chem 285 1773-80 (2010)
PMID: 19923211

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-174342 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Lanosterol 14-alpha-demethylase Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 450 amino acids
Theoretical weight: 51.02 KDa
Source organism: Trypanosoma brucei
Expression system: Escherichia coli
UniProt:
  • Canonical: Q385E8 (Residues: 28-477; Coverage: 94%)
Gene name: Tb11.02.4080
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments


Cofactor: Ligand HEM 4 x HEM
1 bound ligand:
Ligand VNI 4 x VNI
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P1
Unit cell:
a: 60.078Å b: 79.113Å c: 115.998Å
α: 74.74° β: 79.13° γ: 68.57°
R-values:
R R work R free
0.191 0.189 0.238
Expression system: Escherichia coli

Quick links

Citations

18 review citations

Biosynthesis of cholesterol and other sterols.
Nes WD. (2011)
17 more

33 mentions without citation

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