› 4qdu

X-ray diffraction
1.4Å resolution

Crystal structure of Antigen 85C co-crystallized with ebselen

Released:
DOI: 10.2210/pdb4qdu/pdb
PDB entry 4qdu coloured by chain, front view.
PDB entry 4qdu coloured by chain, side view.
PDB entry 4qdu coloured by chain, top view.
Source organism: Mycobacterium tuberculosis H37Rv
Primary publication:
Inactivation of the Mycobacterium tuberculosis antigen 85 complex by covalent, allosteric inhibitors.
Favrot L, Lajiness DH, Ronning DR
J Biol Chem 289 25031-40 (2014)
PMID: 25028518

Function and Biology Details

Reactions catalysed: 
2 alpha,alpha'-trehalose 6-mycolate = alpha,alpha'-trehalose + alpha,alpha'-trehalose 6,6'-bismycolate
Acyl-CoA + 1,2-diacylglycerol = CoA + triacylglycerol
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-162087 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Diacylglycerol acyltransferase/mycolyltransferase Ag85C Chain: A
Molecule details ›
Chain: A
Length: 302 amino acids
Theoretical weight: 33.27 KDa
Source organism: Mycobacterium tuberculosis H37Rv
Expression system: Escherichia coli
UniProt:
  • Canonical: P9WQN9 (Residues: 46-340; Coverage: 100%)
Gene names: MTCI5.03c, Rv0129c, fbpC, mpt45
Sequence domains: Putative esterase
Structure domains: alpha/beta hydrolase

Ligands and Environments

No bound ligands
1 modified residue:
Ligand 30V 1 x 30V

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-D
Spacegroup: P212121
Unit cell:
a: 59.471Å b: 67.786Å c: 75.208Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.147 0.146 0.182
Expression system: Escherichia coli

Quick links

Citations

4 review citations

Designing Irreversible Inhibitors--Worth the Effort?
González-Bello C. (2016)
3 more

4 mentions without citation

Antibacterial Activity of Ebselen.
Maślanka et al. (2023)
3 more