Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking-Reference-Cited by-同舟云学术

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking

Published:2021-04-16 Issue:16 Volume:7 Page:
ISSN:2375-2548
Container-title:Science Advances
language:en
Short-container-title:Sci. Adv.

Author:

Schuller Marion¹^ORCID,Correy Galen J.²^ORCID,Gahbauer Stefan³^ORCID,Fearon Daren⁴⁵^ORCID,Wu Taiasean⁶⁷^ORCID,Díaz Roberto Efraín²⁸^ORCID,Young Iris D.²⁹^ORCID,Carvalho Martins Luan¹⁰^ORCID,Smith Dominique H.¹¹^ORCID,Schulze-Gahmen Ursula⁹^ORCID,Owens Tristan W.⁹^ORCID,Deshpande Ishan⁹^ORCID,Merz Gregory E.⁹^ORCID,Thwin Aye C.⁹^ORCID,Biel Justin T.⁹^ORCID,Peters Jessica K.⁹^ORCID,Moritz Michelle⁹^ORCID,Herrera Nadia⁹^ORCID,Kratochvil Huong T.⁹^ORCID,Aimon Anthony⁴⁵^ORCID,Bennett James M.¹²^ORCID,Brandao Neto Jose⁴⁵^ORCID,Cohen Aina E.¹³^ORCID,Dias Alexandre⁴⁵^ORCID,Douangamath Alice⁴⁵,Dunnett Louise⁴⁵^ORCID,Fedorov Oleg¹²^ORCID,Ferla Matteo P.¹⁴,Fuchs Martin R.¹⁵^ORCID,Gorrie-Stone Tyler J.⁴⁵^ORCID,Holton James M.¹³¹⁶¹⁷^ORCID,Johnson Michael G.¹⁸^ORCID,Krojer Tobias¹²¹⁹^ORCID,Meigs George¹⁶¹⁷^ORCID,Powell Ailsa J.⁴⁵^ORCID,Rack Johannes Gregor Matthias¹^ORCID,Rangel Victor L.¹²¹⁹²⁰^ORCID,Russi Silvia¹³,Skyner Rachael E.⁴⁵^ORCID,Smith Clyde A.¹³^ORCID,Soares Alexei S.²¹^ORCID,Wierman Jennifer L.¹³^ORCID,Zhu Kang¹,O’Brien Peter²²^ORCID,Jura Natalia²³^ORCID,Ashworth Alan¹¹^ORCID,Irwin John J.³^ORCID,Thompson Michael C.²⁴^ORCID,Gestwicki Jason E.³⁶,von Delft Frank⁴¹²¹⁹²⁵⁵^ORCID,Shoichet Brian K.³^ORCID,Fraser James S.²^ORCID,Ahel Ivan¹^ORCID,

Affiliation:

1. Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK.

2. Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, CA 94158, USA.

3. Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA 94158, USA.

4. Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.

5. Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK.

6. Institute for Neurodegenerative Disease, University of California San Francisco, San Francisco, CA 94158, USA.

7. Chemistry and Chemical Biology Graduate Program, University of California San Francisco, San Francisco, CA 94158, USA.

8. Tetrad Graduate Program, University of California San Francisco, San Francisco, CA 94158, USA.

9. Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, San Francisco, CA 94158, USA.

10. Biochemistry Department, Institute for Biological Sciences, Federal University of Minas Gerais, Belo Horizonte, Brazil.

11. Helen Diller Family Comprehensive Cancer, University of California San Francisco, San Francisco, CA 94158, USA.

12. Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington OX3 7DQ, UK.

13. Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA.

14. Wellcome Centre for Human Genetics, University of Oxford, Old Road Campus, Oxford OX3 7BN, UK.

15. National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, USA.

16. Department of Biochemistry and Biophysics, University of California San Francisco, San Francisco, CA 94158, USA.

17. Department of Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.

18. ChemPartner Corporation, South San Francisco, CA 94080, USA.

19. Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK.

20. School of Pharmaceutical Sciences of Ribeirao Preto, University of Sao Paulo, São Paulo, Brazil.

21. Photon Sciences, Brookhaven National Laboratory, Upton, NY 11973, USA.

22. Department of Chemistry, University of York, Heslington, York YO10 5DD, UK.

23. Department of Cellular and Molecular Pharmacology, University of California San Francisco, San Francisco, CA 94158, USA.

24. Department of Chemistry and Biochemistry, University of California Merced, Merced, CA 95343, USA.

25. Department of Biochemistry, University of Johannesburg, Auckland Park 2006, South Africa.

Abstract

Massive fragment screening effort provides a foundation for the development of macrodomain inhibitors as novel antiviral agents.

Funder

National Science Foundation

National Institutes of Health

Defense Advanced Research Projects Agency

Wellcome

Biotechnology and Biological Sciences Research Council

Cancer Research UK

Publisher

American Association for the Advancement of Science (AAAS)

Subject

Multidisciplinary

Reference82 articles.

1. Macrodomains: Structure, Function, Evolution, and Catalytic Activities

2. Viral Macro Domains Reverse Protein ADP-Ribosylation

3. The impact of PARPs and ADP-ribosylation on inflammation and host–pathogen interactions

4. The Viral Macrodomain Counters Host Antiviral ADP-Ribosylation

5. The Conserved Coronavirus Macrodomain Promotes Virulence and Suppresses the Innate Immune Response during Severe Acute Respiratory Syndrome Coronavirus Infection

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