› 4g45

X-ray diffraction
1.53Å resolution

Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine

Released:
DOI: 10.2210/pdb4g45/pdb
PDB entry 4g45 coloured by chain, front view.
PDB entry 4g45 coloured by chain, side view.
PDB entry 4g45 coloured by chain, top view.
Source organism: Mycobacterium tuberculosis
Primary publication:
Application of fragment screening and merging to the discovery of inhibitors of the Mycobacterium tuberculosis cytochrome P450 CYP121.
Hudson SA, McLean KJ, Surade S, Yang YQ, Leys D, Ciulli A, Munro AW, Abell C
Angew Chem Int Ed Engl 51 9311-6 (2012)
PMID: 22890978

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

Assemblies composition:
monomeric (preferred)
homo dimer
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 HEM 1 x HEM
Ligand SO4 5 x SO4
Ligand MQN 2 x MQN
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I02
Spacegroup: P6522
Unit cell:
a: 77.8Å b: 77.8Å c: 264.3Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.155 0.153 0.178
Expression system: Escherichia coli

Quick links

Citations

13 review citations

What makes a P450 tick?
Munro et al. (2013)
12 more

1 mention without citation

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