› 7nqo

X-ray diffraction
1.6Å resolution

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 H37Rv
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WPP7 (Residues: 1-396; Coverage: 100%)
Gene names: MTCY339.34c, Rv2276, cyp121
Sequence domains: Cytochrome P450

Ligands and Environments

6 bound ligands:
Ligand HEC 1 x HEC
Ligand ULZ 1 x ULZ
Ligand MES 2 x MES
Ligand DMS 1 x DMS
Ligand SO4 9 x SO4
Ligand CL 2 x CL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P6522
Unit cell:
a: 77.924Å b: 77.924Å c: 264.042Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.168 0.167 0.203
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Fragment-Based Drug Discovery against Mycobacteria: The Success and Challenges.
Togre et al. (2022)

1 mention without citation

A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen).
Frederickson et al. (2022)