Discovery of a novel series of inhibitors of lymphoid tyrosine phosphatase with activity in human T cells

J Med Chem. 2011 Mar 24;54(6):1640-54. doi: 10.1021/jm101202j. Epub 2011 Feb 22.

Abstract

The lymphoid tyrosine phosphatase LYP, encoded by the PTPN22 gene, is a critical regulator of signaling in T cells and recently emerged as a candidate target for therapy of autoimmune diseases. Here, by library screening, we identified a series of noncompetitive inhibitors of LYP that showed activity in primary T cells. Kinetic analysis confirmed that binding of the compounds to the phosphatase is nonmutually exclusive with respect to a known bidentate competitive inhibitor. The mechanism of action of the lead inhibitor compound 4e was studied by a combination of hydrogen/deuterium-exchange mass spectrometry and molecular modeling. The results suggest that the inhibitor interacts critically with a hydrophobic patch located outside the active site of the phosphatase. Targeting of secondary allosteric sites is viewed as a promising yet unexplored approach to develop pharmacological inhibitors of protein tyrosine phosphatases. Our novel scaffold could be a starting point to attempt development of "nonactive site" anti-LYP pharmacological agents.

Publication types

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

MeSH terms

  • Allosteric Site
  • Animals
  • Catalytic Domain
  • Cell Membrane Permeability
  • Cells, Cultured
  • Deuterium Exchange Measurement
  • Humans
  • Hydrophobic and Hydrophilic Interactions
  • Kinetics
  • Lymphocyte Activation / drug effects
  • Mass Spectrometry
  • Mice
  • Mice, Inbred C57BL
  • Mice, Knockout
  • Models, Molecular
  • Mutation
  • Protein Conformation
  • Protein Tyrosine Phosphatase, Non-Receptor Type 22 / antagonists & inhibitors*
  • Protein Tyrosine Phosphatase, Non-Receptor Type 22 / chemistry
  • Protein Tyrosine Phosphatase, Non-Receptor Type 22 / genetics
  • Quinolones / chemical synthesis*
  • Quinolones / chemistry
  • Quinolones / pharmacology
  • Small Molecule Libraries
  • Stereoisomerism
  • Structure-Activity Relationship
  • T-Lymphocytes / drug effects*
  • T-Lymphocytes / enzymology
  • T-Lymphocytes / immunology
  • Tetrazoles / chemical synthesis*
  • Tetrazoles / chemistry
  • Tetrazoles / pharmacology

Substances

  • Quinolones
  • Small Molecule Libraries
  • Tetrazoles
  • Protein Tyrosine Phosphatase, Non-Receptor Type 22
  • Ptpn22 protein, mouse

Associated data

  • PDB/2P6X
  • PDB/3H2X