› 1ea1

X-ray diffraction
2.21Å resolution

Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole

Released:
DOI: 10.2210/pdb1ea1/pdb
PDB entry 1ea1 coloured by chain, front view.
PDB entry 1ea1 coloured by chain, side view.
PDB entry 1ea1 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Crystal structure of cytochrome P450 14alpha -sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with azole inhibitors.
Podust LM, Poulos TL, Waterman MR
Proc Natl Acad Sci U S A 98 3068-73 (2001)
PMID: 11248033

Function and Biology Details

Reaction catalysed: 
(1a) a 14-alpha-methylsteroid + 2 reduced ferredoxin [iron-sulfur] cluster + 2 H(+) + O(2) = a 14-alpha-hydroxymethylsteroid + 2 oxidized ferredoxin [iron-sulfur] cluster + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:
Structure domain:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162005 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Sterol 14alpha-demethylase Chain: A
Molecule details ›
Chain: A
Length: 455 amino acids
Theoretical weight: 51.5 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WPP9 (Residues: 1-451; Coverage: 100%)
Gene names: MTCY369.09c, Rv0764c, cyp51
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH2R
Spacegroup: P212121
Unit cell:
a: 46.186Å b: 84.258Å c: 109.754Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.204 0.249
Expression system: Escherichia coli

Quick links

Citations

53 review citations

Antifungal agents: mechanisms of action.
Odds et al. (2003)
52 more

75 mentions without citation

Biochemical and physiological importance of the CYP26 retinoic acid hydroxylases.
Isoherranen et al. (2019)
74 more