› 5ibf

X-ray diffraction
1.7Å resolution

Crystal structure Mycobacterium tuberculosis CYP121 in complex with inhibitor fragment 19a

Released:
DOI: 10.2210/pdb5ibf/pdb
PDB entry 5ibf coloured by chain, front view.
PDB entry 5ibf coloured by chain, side view.
PDB entry 5ibf coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
Kavanagh ME, Coyne AG, McLean KJ, James GG, Levy CW, Marino LB, de Carvalho LP, Chan DS, Hudson SA, Surade S, Leys D, Munro AW, Abell C
OpenAccess logo J Med Chem 59 3272-302 (2016)
PMID: 27002486

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 analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162003 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Mycocyclosin synthase Chain: A
Molecule details ›
Chain: A
Length: 396 amino acids
Theoretical weight: 43.31 KDa
Source organism: Mycobacterium tuberculosis
Expression system: Escherichia coli
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

3 bound ligands:
Ligand SO4 1 x SO4
Ligand HEM 1 x HEM
Ligand 69W 2 x 69W
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04
Spacegroup: P6522
Unit cell:
a: 78.097Å b: 78.097Å c: 265.553Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.178 0.177 0.21
Expression system: Escherichia coli

Quick links

Citations

12 review citations

Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review.
Karrouchi et al. (2018)
11 more

1 mention without citation

Fragment-Based Approaches to the Development of Mycobacterium tuberculosis CYP121 Inhibitors.
Kavanagh et al. (2016)