A computational method for detection of ligand-binding proteins from dose range thermal proteome profiles

Nat Commun. 2020 Nov 13;11(1):5783. doi: 10.1038/s41467-020-19529-8.

Abstract

Detecting ligand-protein interactions in living cells is a fundamental challenge in molecular biology and drug research. Proteome-wide profiling of thermal stability as a function of ligand concentration promises to tackle this challenge. However, current data analysis strategies use preset thresholds that can lead to suboptimal sensitivity/specificity tradeoffs and limited comparability across datasets. Here, we present a method based on statistical hypothesis testing on curves, which provides control of the false discovery rate. We apply it to several datasets probing epigenetic drugs and a metabolite. This leads us to detect off-target drug engagement, including the finding that the HDAC8 inhibitor PCI-34051 and its analog BRD-3811 bind to and inhibit leucine aminopeptidase 3. An implementation is available as an R package from Bioconductor ( https://bioconductor.org/packages/TPP2D ). We hope that our method will facilitate prioritizing targets from thermal profiling experiments.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Adenosine Triphosphate / metabolism
  • Computational Biology / methods*
  • Databases, Protein
  • Guanosine Triphosphate / metabolism
  • Hep G2 Cells
  • Histone Deacetylase Inhibitors / pharmacology
  • Histone Deacetylases / metabolism
  • Humans
  • Hydroxamic Acids / chemistry
  • Hydroxamic Acids / pharmacology
  • Indoles / chemistry
  • Indoles / pharmacology
  • Leucyl Aminopeptidase / metabolism
  • Ligands
  • Pharmaceutical Preparations / chemistry
  • Pharmaceutical Preparations / metabolism
  • Protein Binding
  • Proteome / metabolism*
  • Proteomics*
  • Repressor Proteins / antagonists & inhibitors
  • Repressor Proteins / metabolism
  • Temperature*

Substances

  • Histone Deacetylase Inhibitors
  • Hydroxamic Acids
  • Indoles
  • Ligands
  • PCI 34051
  • Pharmaceutical Preparations
  • Proteome
  • Repressor Proteins
  • Guanosine Triphosphate
  • Adenosine Triphosphate
  • LAP3 protein, human
  • Leucyl Aminopeptidase
  • HDAC8 protein, human
  • Histone Deacetylases