Nature Communications (Oct 2020)
Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
- Alice Douangamath,
- Daren Fearon,
- Paul Gehrtz,
- Tobias Krojer,
- Petra Lukacik,
- C. David Owen,
- Efrat Resnick,
- Claire Strain-Damerell,
- Anthony Aimon,
- Péter Ábrányi-Balogh,
- José Brandão-Neto,
- Anna Carbery,
- Gemma Davison,
- Alexandre Dias,
- Thomas D. Downes,
- Louise Dunnett,
- Michael Fairhead,
- James D. Firth,
- S. Paul Jones,
- Aaron Keeley,
- György M. Keserü,
- Hanna F. Klein,
- Mathew P. Martin,
- Martin E. M. Noble,
- Peter O’Brien,
- Ailsa Powell,
- Rambabu N. Reddi,
- Rachael Skyner,
- Matthew Snee,
- Michael J. Waring,
- Conor Wild,
- Nir London,
- Frank von Delft,
- Martin A. Walsh
Affiliations
- Alice Douangamath
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Daren Fearon
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Paul Gehrtz
- Department of Organic Chemistry, Weizmann Institute of Science
- Tobias Krojer
- Structural Genomics Consortium, University of Oxford
- Petra Lukacik
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- C. David Owen
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Efrat Resnick
- Department of Organic Chemistry, Weizmann Institute of Science
- Claire Strain-Damerell
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Anthony Aimon
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Péter Ábrányi-Balogh
- Medicinal Chemistry Research Group, Research Centre for Natural Sciences
- José Brandão-Neto
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Anna Carbery
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Gemma Davison
- Cancer Research UK Drug Discovery Unit, Newcastle University Centre for Cancer, Chemistry, School of Natural and Environmental Sciences, Bedson Building, Newcastle University
- Alexandre Dias
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Thomas D. Downes
- Department of Chemistry, University of York
- Louise Dunnett
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Michael Fairhead
- Structural Genomics Consortium, University of Oxford
- James D. Firth
- Department of Chemistry, University of York
- S. Paul Jones
- Department of Chemistry, University of York
- Aaron Keeley
- Medicinal Chemistry Research Group, Research Centre for Natural Sciences
- György M. Keserü
- Medicinal Chemistry Research Group, Research Centre for Natural Sciences
- Hanna F. Klein
- Department of Chemistry, University of York
- Mathew P. Martin
- Cancer Research UK Drug Discovery Unit, Newcastle University Centre for Cancer, Paul O’Gorman Building, Medical School, Framlington Place, Newcastle University
- Martin E. M. Noble
- Cancer Research UK Drug Discovery Unit, Newcastle University Centre for Cancer, Paul O’Gorman Building, Medical School, Framlington Place, Newcastle University
- Peter O’Brien
- Department of Chemistry, University of York
- Ailsa Powell
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Rambabu N. Reddi
- Department of Organic Chemistry, Weizmann Institute of Science
- Rachael Skyner
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Matthew Snee
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Michael J. Waring
- Cancer Research UK Drug Discovery Unit, Newcastle University Centre for Cancer, Chemistry, School of Natural and Environmental Sciences, Bedson Building, Newcastle University
- Conor Wild
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Nir London
- Department of Organic Chemistry, Weizmann Institute of Science
- Frank von Delft
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- Martin A. Walsh
- Diamond Light Source Ltd., Harwell Science and Innovation Campus
- DOI
- https://doi.org/10.1038/s41467-020-18709-w
- Journal volume & issue
-
Vol. 11,
no. 1
pp. 1 – 11
Abstract
The SARS-CoV-2 main protease is an important target for the development of COVID-19 therapeutics. Here, the authors combine X-ray crystallography and mass spectrometry and performed a large scale fragment screening campaign, which yielded 96 liganded structures of this essential viral protein that are of interest for further drug development efforts.
