› 4uhl

X-ray diffraction
2.5Å resolution

HUMAN STEROL 14-ALPHA DEMETHYLASE (CYP51) IN COMPLEX WITH VFV IN P1 SPACE GROUP

Released:
DOI: 10.2210/pdb4uhl/pdb
PDB entry 4uhl coloured by chain, front view.
PDB entry 4uhl coloured by chain, side view.
PDB entry 4uhl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Human sterol 14α-demethylase as a target for anticancer chemotherapy: towards structure-aided drug design.
Hargrove TY, Friggeri L, Wawrzak Z, Sivakumaran S, Yazlovitskaya EM, Hiebert SW, Guengerich FP, Waterman MR, Lepesheva GI
J Lipid Res 57 1552-63 (2016)
PMID: 27313059

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:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-172597 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Lanosterol 14-alpha demethylase Chains: A, B, C, D, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
Length: 446 amino acids
Theoretical weight: 51.05 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q16850 (Residues: 67-509; Coverage: 87%)
Gene names: CYP51, CYP51A1
Sequence domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 8 x HEM
Ligand VFV 16 x VFV
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P1
Unit cell:
a: 111.21Å b: 111.5Å c: 118.48Å
α: 64.09° β: 75.07° γ: 62.42°
R-values:
R R work R free
0.192 0.19 0.237
Expression system: Escherichia coli

Quick links

Citations

4 review citations

CYP51 as drug targets for fungi and protozoan parasites: past, present and future.
Lepesheva et al. (2018)
3 more

4 mentions without citation

Human cytochrome P450 enzymes 5-51 as targets of drugs and natural and environmental compounds: mechanisms, induction, and inhibition - toxic effects and benefits.
Rendic et al. (2018)
3 more