Structure-Reactivity Studies of 2-Sulfonylpyrimidines Allow Selective Protein Arylation

Bioconjug Chem. 2023 Sep 20;34(9):1679-1687. doi: 10.1021/acs.bioconjchem.3c00322. Epub 2023 Sep 1.

Abstract

Protein arylation has attracted much attention for developing new classes of bioconjugates with improved properties. Here, we have evaluated 2-sulfonylpyrimidines as covalent warheads for the mild, chemoselective, and metal free cysteine S-arylation. 2-Sulfonylpyrimidines react rapidly with cysteine, resulting in stable S-heteroarylated adducts at neutral pH. Fine tuning the heterocyclic core and exocyclic leaving group allowed predictable SNAr reactivity in vitro, covering >9 orders of magnitude. Finally, we achieved fast chemo- and regiospecific arylation of a mutant p53 protein and confirmed arylation sites by protein X-ray crystallography. Hence, we report the first example of a protein site specifically S-arylated with iodo-aromatic motifs. Overall, this study provides the most comprehensive structure-reactivity relationship to date on heteroaryl sulfones and highlights 2-sulfonylpyrimidine as a synthetically tractable and protein compatible covalent motif for targeting reactive cysteines, expanding the arsenal of tunable warheads for modern covalent ligand discovery.

MeSH terms

  • Crystallography, X-Ray
  • Cysteine*
  • Mutant Proteins
  • Sulfones*

Substances

  • Cysteine
  • Mutant Proteins
  • Sulfones