› 2ij7

X-ray diffraction
1.9Å resolution

Structure of Mycobacterium tuberculosis CYP121 in complex with the antifungal drug fluconazole

Released:
DOI: 10.2210/pdb2ij7/pdb
PDB entry 2ij7 coloured by chain, front view.
PDB entry 2ij7 coloured by chain, side view.
PDB entry 2ij7 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Crystal structure of the Mycobacterium tuberculosis P450 CYP121-fluconazole complex reveals new azole drug-P450 binding mode.
Seward HE, Roujeinikova A, McLean KJ, Munro AW, Leys D
J Biol Chem 281 39437-43 (2006)
PMID: 17028183

Function and Biology Details

Reaction catalysed: 
Cyclo(L-tyrosyl-L-tyrosyl) + 2 reduced ferredoxin [iron-sulfur] cluster + 2 H(+) + O(2) = mycocyclosin + 2 oxidized ferredoxin [iron-sulfur] cluster + 2 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-162003 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mycocyclosin synthase Chains: A, B, C, D, E, F
Molecule details ›
Chains: A, B, C, D, E, F
Length: 396 amino acids
Theoretical weight: 43.31 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Not provided
UniProt:
  • Canonical: P9WPP7 (Residues: 1-396; Coverage: 100%)
Gene names: MTCY339.34c, Rv2276, cyp121
Sequence domains: Cytochrome P450
Structure domains: Cytochrome P450

Ligands and Environments

2 bound ligands:
Ligand HEM 6 x HEM
Ligand TPF 5 x TPF
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-3
Spacegroup: P212121
Unit cell:
a: 60.805Å b: 129.898Å c: 323.393Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.17 0.167 0.226
Expression system: Not provided

Quick links

Citations

10 review citations

Antituberculosis drugs: ten years of research.
Janin YL. (2007)
9 more

16 mentions without citation

Conformational plasticity and structure/function relationships in cytochromes P450.
Pochapsky et al. (2010)
15 more