Crystal structures of IL-2-inducible T cell kinase complexed with inhibitors: insights into rational drug design and activity regulation

Chem Biol Drug Des. 2010 Aug;76(2):154-63. doi: 10.1111/j.1747-0285.2010.00993.x. Epub 2010 Jun 9.

Abstract

IL-2-inducible T cell kinase plays an essential role in T cell receptor signaling and is considered a drug target for the treatment of Th2-mediated inflammatory diseases. By applying high-throughput protein engineering and crystallization, we have determined the X-ray crystal structures of IL-2-inducible T cell kinase in complex with its selective inhibitor BMS-509744 and the broad-spectrum kinase inhibitors sunitinib and RO5191614. Sunitinib uniquely stabilizes IL-2-inducible T cell kinase in the helix C-in conformation by inducing side chain conformational changes in the ATP-binding site. This preference of sunitinib to bind to an active kinase conformation is reflective of its broad-spectrum kinase activity. BMS-509744 uniquely stabilizes the activation loop in a substrate-blocking inactive conformation, indicating that structural changes described for Src family kinases are also involved in the regulation of IL-2-inducible T cell kinase activity. The observed BMS-509744 binding mode allows rationalization of structure-activity relationships reported for this inhibitor class and facilitates further structure-based drug design. Sequence-based analysis of this binding mode provides guidance for the rational design of inhibitor selectivity.

MeSH terms

  • Binding Sites
  • Crystallography, X-Ray
  • Drug Design*
  • Indoles / chemistry
  • Indoles / pharmacology
  • Protein Engineering
  • Protein Kinase Inhibitors / chemistry*
  • Protein Kinase Inhibitors / pharmacology
  • Protein Structure, Tertiary
  • Protein-Tyrosine Kinases / antagonists & inhibitors*
  • Protein-Tyrosine Kinases / metabolism
  • Pyrroles / chemistry
  • Pyrroles / pharmacology
  • Structure-Activity Relationship
  • Sunitinib
  • src-Family Kinases / metabolism

Substances

  • Indoles
  • Protein Kinase Inhibitors
  • Pyrroles
  • Protein-Tyrosine Kinases
  • emt protein-tyrosine kinase
  • src-Family Kinases
  • Sunitinib