Screening of protein-protein interaction modulators via sulfo-click kinetic target-guided synthesis

ACS Chem Biol. 2011 Jul 15;6(7):724-32. doi: 10.1021/cb200085q. Epub 2011 May 5.

Abstract

Kinetic target-guided synthesis (TGS) and in situ click chemistry are among unconventional discovery strategies having the potential to streamline the development of protein-protein interaction modulators (PPIMs). In kinetic TGS and in situ click chemistry, the target is directly involved in the assembly of its own potent, bidentate ligand from a pool of reactive fragments. Herein, we report the use and validation of kinetic TGS based on the sulfo-click reaction between thio acids and sulfonyl azides as a screening and synthesis platform for the identification of high-quality PPIMs. Starting from a randomly designed library consisting of 9 thio acids and 9 sulfonyl azides leading to 81 potential acylsulfonamides, the target protein, Bcl-X(L), selectively assembled four PPIMs, acylsulfonamides SZ4TA2, SZ7TA2, SZ9TA1, and SZ9TA5, which have been shown to modulate Bcl-X(L)/BH3 interactions. To further investigate the Bcl-X(L) templation effect, control experiments were carried out using two mutants of Bcl-X(L). In one mutant, phenylalanine Phe131 and aspartic acid Asp133, which are critical for the BH3 domain binding, were substituted by alanines, while arginine Arg139, a residue identified to play a crucial role in the binding of ABT-737, a BH3 mimetic, was replaced by an alanine in the other mutant. Incubation of these mutants with the reactive fragments and subsequent LC/MS-SIM analysis confirmed that these building block combinations yield the corresponding acylsulfonamides at the BH3 binding site, the actual "hot spot" of Bcl-X(L). These results validate kinetic TGS using the sulfo-click reaction as a valuable tool for the straightforward identification of high-quality PPIMs.

Publication types

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

MeSH terms

  • Alanine
  • Amino Acid Sequence
  • Apoptosis Regulatory Proteins / genetics
  • Apoptosis Regulatory Proteins / metabolism
  • Arginine
  • Aspartic Acid
  • Bcl-2-Like Protein 11
  • Binding Sites
  • Biochemistry / methods
  • Click Chemistry / methods*
  • Ligands
  • Membrane Proteins / genetics
  • Membrane Proteins / metabolism
  • Molecular Sequence Data
  • Mutation
  • Peptide Fragments / chemistry
  • Peptide Fragments / metabolism
  • Peptidomimetics
  • Phenylalanine
  • Protein Interaction Domains and Motifs*
  • Proto-Oncogene Proteins / chemistry
  • Proto-Oncogene Proteins / genetics
  • Proto-Oncogene Proteins / metabolism
  • Small Molecule Libraries
  • Sulfonamides / chemistry
  • Sulfonamides / metabolism
  • bcl-X Protein / chemistry
  • bcl-X Protein / genetics
  • bcl-X Protein / metabolism

Substances

  • Apoptosis Regulatory Proteins
  • Bax protein (53-86)
  • Bcl-2-Like Protein 11
  • Ligands
  • Membrane Proteins
  • Peptide Fragments
  • Peptidomimetics
  • Proto-Oncogene Proteins
  • Small Molecule Libraries
  • Sulfonamides
  • bcl-X Protein
  • Aspartic Acid
  • Phenylalanine
  • Arginine
  • Alanine