Experimental and structural testing module to analyze paralogue-specificity and affinity in the Hsp90 inhibitors series

J Med Chem. 2013 Sep 12;56(17):6803-18. doi: 10.1021/jm400619b. Epub 2013 Aug 21.

Abstract

We here describe the first reported comprehensive analysis of Hsp90 paralogue affinity and selectivity in the clinical Hsp90 inhibitor chemotypes. This has been possible through the development of a versatile experimental assay based on a new FP-probe (16a) that we both describe here. The assay can test rapidly and accurately the binding affinity of all major Hsp90 chemotypes and has a testing range that spans low nanomolar to millimolar binding affinities. We couple this assay with a computational analysis that allows for rationalization of paralogue selectivity and defines not only the major binding modes that relay pan-paralogue binding or, conversely, paralogue selectivity, but also identifies molecular characteristics that impart such features. The methods developed here provide a blueprint for parsing out the contribution of the four Hsp90 paralogues to the perceived biological activity with the current Hsp90 chemotypes and set the ground for the development of paralogue selective inhibitors.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Amino Acid Sequence
  • Cell Line, Tumor
  • Fluorescence Polarization
  • HSP90 Heat-Shock Proteins / antagonists & inhibitors*
  • HSP90 Heat-Shock Proteins / chemistry
  • Humans
  • Magnetic Resonance Spectroscopy
  • Models, Molecular
  • Molecular Probes
  • Molecular Sequence Data
  • Molecular Structure
  • Sequence Homology, Amino Acid
  • Spectrometry, Mass, Electrospray Ionization

Substances

  • HSP90 Heat-Shock Proteins
  • Molecular Probes