› 2w09

X-ray diffraction
1.57Å resolution

CYP51 OF M. TUBERCULOSIS BOUND TO AN INHIBITOR CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

Released:
DOI: 10.2210/pdb2w09/pdb
PDB entry 2w09 coloured by chain, front view.
PDB entry 2w09 coloured by chain, side view.
PDB entry 2w09 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Trypanosoma cruzi CYP51 inhibitor derived from a Mycobacterium tuberculosis screen hit.
Chen CK, Doyle PS, Yermalitskaya LV, Mackey ZB, Ang KK, McKerrow JH, Podust LM
OpenAccess logo PLoS Negl Trop Dis 3 e372 (2009)
PMID: 19190730

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 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: 51.48 KDa
Source organism: Mycobacterium tuberculosis H37Rv
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 CM9 1 x CM9
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 22-ID
Spacegroup: P212121
Unit cell:
a: 46.436Å b: 85.162Å c: 110.944Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.191 0.188 0.222
Expression system: Escherichia coli

Quick links

Citations

7 review citations

Specific chemotherapy of Chagas disease: relevance, current limitations and new approaches.
Urbina JA. (2010)
6 more

3 mentions without citation

Trypanosoma cruzi CYP51 inhibitor derived from a Mycobacterium tuberculosis screen hit.
Chen et al. (2009)
2 more