NMR-based design and evaluation of novel bidentate inhibitors of the protein tyrosine phosphatase YopH

Chem Biol Drug Des. 2010 Jul;76(1):10-6. doi: 10.1111/j.1747-0285.2010.00982.x. Epub 2010 Apr 28.

Abstract

We describe the use of a furanyl salicyl nitroxide derivative ('spin-labeled' compound), as a paramagnetic phosphotyrosine mimetic, to carry out a second-site screening by NMR against the PTPase YopH from Yersinia pestis. Using such a fragment-based screening approach we identified several small molecules targeting YopH that bind at sites adjacent to the spin-labeled compound. These second-site fragments were subsequently used to design and synthesize bidentate YopH inhibitors with submicromolar in vitro inhibition, selectivity against the human PTPase PTP1B, and cellular activity against Y. pseudotuberculosis. These initial compounds could result useful in elucidating the structural determinants necessary for YopH inhibition and may help in the design of even more active, selective and cell permeable compounds for the development of novel therapies against Yersiniae.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Bacterial Outer Membrane Proteins / antagonists & inhibitors*
  • Bacterial Outer Membrane Proteins / chemistry
  • Bacterial Outer Membrane Proteins / metabolism
  • Drug Design*
  • HeLa Cells
  • Humans
  • Models, Molecular
  • Nuclear Magnetic Resonance, Biomolecular / methods*
  • Protein Tyrosine Phosphatases / antagonists & inhibitors*
  • Protein Tyrosine Phosphatases / chemistry
  • Protein Tyrosine Phosphatases / metabolism
  • Small Molecule Libraries / chemistry*
  • Small Molecule Libraries / pharmacology*
  • Yersinia / drug effects
  • Yersinia Infections / drug therapy*

Substances

  • Bacterial Outer Membrane Proteins
  • Small Molecule Libraries
  • Protein Tyrosine Phosphatases
  • yopH protein, Yersinia