› 7zlt

X-ray diffraction
1.9Å resolution

Crystal structure of CYP125 from Mycobacterium tuberculosis in complex with an inhibitor

Released:
DOI: 10.2210/pdb7zlt/pdb
PDB entry 7zlt coloured by chain, front view.
PDB entry 7zlt coloured by chain, side view.
PDB entry 7zlt coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Entry authors: Snee M, Kavanagh M, Levy C

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-161999 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Steroid C26-monooxygenase Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 418 amino acids
Theoretical weight: 46.66 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P9WPP1 (Residues: 18-433; Coverage: 96%)
Gene names: MTCY03C7.11, Rv3545c, cyp125, cyp125A1
Sequence domains: Cytochrome P450

Ligands and Environments

4 bound ligands:
Ligand JFI 3 x JFI
Ligand HEM 3 x HEM
Ligand SO4 14 x SO4
Ligand CL 1 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: C2
Unit cell:
a: 135.973Å b: 68.44Å c: 144.458Å
α: 90° β: 93.835° γ: 90°
R-values:
R R work R free
0.185 0.184 0.22
Expression system: Escherichia coli BL21(DE3)

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