› 2x5w

X-ray diffraction
1.58Å resolution

X-ray structure of Mycobacterium tuberculosis cytochrome P450 CYP125 in complex with substrate cholest-4-en-3-one

Released:
DOI: 10.2210/pdb2x5w/pdb
PDB entry 2x5w coloured by chain, front view.
PDB entry 2x5w coloured by chain, side view.
PDB entry 2x5w coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Mycobacterium tuberculosis CYP125A1, a steroid C27 monooxygenase that detoxifies intracellularly generated cholest-4-en-3-one.
Ouellet H, Guan S, Johnston JB, Chow ED, Kells PM, Burlingame AL, Cox JS, Podust LM, de Montellano PR
Mol Microbiol 77 730-42 (2010)
PMID: 20545858

Function and Biology Details

Reaction catalysed: 
(1a) cholest-4-en-3-one + 2 reduced ferredoxin [iron-sulfur] cluster + 2 H(+) + O(2) = (25S)-26-hydroxycholest-4-en-3-one + 2 oxidized ferredoxin [iron-sulfur] cluster + H(2)O
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-552426 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Steroid C26-monooxygenase Chain: A
Molecule details ›
Chain: A
Length: 440 amino acids
Theoretical weight: 49.45 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WPP1 (Residues: 1-433; Coverage: 100%)
Gene names: MTCY03C7.11, Rv3545c, cyp125, cyp125A1
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

4 bound ligands:
Ligand SO4 1 x SO4
Ligand K2B 1 x K2B
Ligand EDO 1 x EDO
Ligand HEM 1 x HEM
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P212121
Unit cell:
a: 73.666Å b: 75.977Å c: 79.592Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.149 0.146 0.196
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

16 review citations

Cholesterol catabolism as a therapeutic target in Mycobacterium tuberculosis.
Ouellet et al. (2011)
15 more

11 mentions without citation

Recent Structural Insights into Cytochrome P450 Function.
Guengerich et al. (2016)
10 more