Biochemical and structural characterization of mycobacterial aspartyl-tRNA synthetase AspS, a promising TB drug target

PLoS One. 2014 Nov 19;9(11):e113568. doi: 10.1371/journal.pone.0113568. eCollection 2014.

Abstract

The human pathogen Mycobacterium tuberculosis is the causative agent of pulmonary tuberculosis (TB), a disease with high worldwide mortality rates. Current treatment programs are under significant threat from multi-drug and extensively-drug resistant strains of M. tuberculosis, and it is essential to identify new inhibitors and their targets. We generated spontaneous resistant mutants in Mycobacterium bovis BCG in the presence of 10× the minimum inhibitory concentration (MIC) of compound 1, a previously identified potent inhibitor of mycobacterial growth in culture. Whole genome sequencing of two resistant mutants revealed in one case a single nucleotide polymorphism in the gene aspS at (535)GAC>(535)AAC (D179N), while in the second mutant a single nucleotide polymorphism was identified upstream of the aspS promoter region. We probed whole cell target engagement by overexpressing either M. bovis BCG aspS or Mycobacterium smegmatis aspS, which resulted in a ten-fold and greater than ten-fold increase, respectively, of the MIC against compound 1. To analyse the impact of inhibitor 1 on M. tuberculosis AspS (Mt-AspS) activity we over-expressed, purified and characterised the kinetics of this enzyme using a robust tRNA-independent assay adapted to a high-throughput screening format. Finally, to aid hit-to-lead optimization, the crystal structure of apo M. smegmatis AspS was determined to a resolution of 2.4 Å.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Amino Acid Sequence
  • Antitubercular Agents / pharmacology*
  • Antitubercular Agents / therapeutic use
  • Aspartate-tRNA Ligase / chemistry
  • Aspartate-tRNA Ligase / genetics
  • Aspartate-tRNA Ligase / metabolism*
  • Cloning, Molecular
  • Crystallography, X-Ray
  • Dimerization
  • Drug Resistance, Multiple, Bacterial / drug effects
  • Humans
  • Microbial Sensitivity Tests
  • Molecular Sequence Data
  • Mycobacterium bovis / drug effects*
  • Mycobacterium bovis / enzymology
  • Mycobacterium smegmatis / drug effects
  • Mycobacterium smegmatis / enzymology
  • Mycobacterium tuberculosis / drug effects*
  • Mycobacterium tuberculosis / enzymology
  • Piperidines / chemistry
  • Piperidines / pharmacology*
  • Piperidines / therapeutic use
  • Polymorphism, Single Nucleotide
  • Protein Binding
  • Recombinant Fusion Proteins / biosynthesis
  • Recombinant Fusion Proteins / chemistry
  • Recombinant Fusion Proteins / isolation & purification
  • Sequence Alignment
  • Sequence Analysis, DNA
  • Sequence Homology, Amino Acid
  • Thiazoles / chemistry
  • Thiazoles / pharmacology*
  • Thiazoles / therapeutic use
  • Tuberculosis, Pulmonary / drug therapy
  • Tuberculosis, Pulmonary / pathology

Substances

  • Antitubercular Agents
  • Piperidines
  • Recombinant Fusion Proteins
  • Thiazoles
  • Aspartate-tRNA Ligase

Associated data

  • PDB/4RMF