Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

Nat Commun. 2020 Oct 7;11(1):5047. doi: 10.1038/s41467-020-18709-w.

Abstract

COVID-19, caused by SARS-CoV-2, lacks effective therapeutics. Additionally, no antiviral drugs or vaccines were developed against the closely related coronavirus, SARS-CoV-1 or MERS-CoV, despite previous zoonotic outbreaks. To identify starting points for such therapeutics, we performed a large-scale screen of electrophile and non-covalent fragments through a combined mass spectrometry and X-ray approach against the SARS-CoV-2 main protease, one of two cysteine viral proteases essential for viral replication. Our crystallographic screen identified 71 hits that span the entire active site, as well as 3 hits at the dimer interface. These structures reveal routes to rapidly develop more potent inhibitors through merging of covalent and non-covalent fragment hits; one series of low-reactivity, tractable covalent fragments were progressed to discover improved binders. These combined hits offer unprecedented structural and reactivity information for on-going structure-based drug design against SARS-CoV-2 main protease.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Betacoronavirus / chemistry*
  • Betacoronavirus / enzymology
  • Binding Sites
  • Catalytic Domain
  • Coronavirus 3C Proteases
  • Crystallography, X-Ray
  • Cysteine Endopeptidases / chemistry*
  • Cysteine Endopeptidases / metabolism
  • Drug Design
  • Mass Spectrometry
  • Models, Molecular
  • Peptide Fragments / chemistry*
  • Peptide Fragments / metabolism
  • Protein Conformation
  • SARS-CoV-2
  • Small Molecule Libraries / chemistry
  • Small Molecule Libraries / metabolism
  • Static Electricity
  • Viral Nonstructural Proteins / chemistry*
  • Viral Nonstructural Proteins / metabolism

Substances

  • Peptide Fragments
  • Small Molecule Libraries
  • Viral Nonstructural Proteins
  • Cysteine Endopeptidases
  • Coronavirus 3C Proteases