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

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Science Advances  14 Apr 2021:
Vol. 7, no. 16, eabf8711
DOI: 10.1126/sciadv.abf8711

Article Information

vol. 7 no. 16

PubMed: 
Online ISSN: 
History: 
  • Received for publication November 25, 2020
  • Accepted for publication February 24, 2021
  • .

Author Information

  1. Marion Schuller1,,
  2. Galen J. Correy2,,
  3. Stefan Gahbauer3,,
  4. Daren Fearon4,25,,
  5. Taiasean Wu5,6,
  6. Roberto Efraín Díaz2,7,
  7. Iris D. Young2,8,
  8. Luan Carvalho Martins9,
  9. Dominique H. Smith10,
  10. Ursula Schulze-Gahmen8,
  11. Tristan W. Owens8,
  12. Ishan Deshpande8,
  13. Gregory E. Merz8,
  14. Aye C. Thwin8,
  15. Justin T. Biel8,
  16. Jessica K. Peters8,
  17. Michelle Moritz8,
  18. Nadia Herrera8,
  19. Huong T. Kratochvil8,
  20. QCRG Structural Biology Consortium8,,
  21. Anthony Aimon4,25,
  22. James M. Bennett11,
  23. Jose Brandao Neto4,25,
  24. Aina E. Cohen12,
  25. Alexandre Dias4,25,
  26. Alice Douangamath4,25,
  27. Louise Dunnett4,25,
  28. Oleg Fedorov11,
  29. Matteo P. Ferla13,
  30. Martin R. Fuchs14,
  31. Tyler J. Gorrie-Stone4,25,
  32. James M. Holton12,15,16,
  33. Michael G. Johnson17,
  34. Tobias Krojer11,18,
  35. George Meigs15,16,
  36. Ailsa J. Powell4,25,
  37. Johannes Gregor Matthias Rack1,
  38. Victor L. Rangel11,18,19,
  39. Silvia Russi12,
  40. Rachael E. Skyner4,25,
  41. Clyde A. Smith12,
  42. Alexei S. Soares20,
  43. Jennifer L. Wierman12,
  44. Kang Zhu1,
  45. Peter O’Brien21,
  46. Natalia Jura22,
  47. Alan Ashworth10,
  48. John J. Irwin3,
  49. Michael C. Thompson23,
  50. Jason E. Gestwicki3,5,
  51. Frank von Delft4,11,18,24,25,*,
  52. Brian K. Shoichet3,*,
  53. James S. Fraser2,* and
  54. Ivan Ahel1,*
  1. 1Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK.
  2. 2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, CA 94158, USA.
  3. 3Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, CA 94158, USA.
  4. 4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
  5. 5Institute for Neurodegenerative Disease, University of California San Francisco, San Francisco, CA 94158, USA.
  6. 6Chemistry and Chemical Biology Graduate Program, University of California San Francisco, San Francisco, CA 94158, USA.
  7. 7Tetrad Graduate Program, University of California San Francisco, San Francisco, CA 94158, USA.
  8. 8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, San Francisco, CA 94158, USA.
  9. 9Biochemistry Department, Institute for Biological Sciences, Federal University of Minas Gerais, Belo Horizonte, Brazil.
  10. 10Helen Diller Family Comprehensive Cancer, University of California San Francisco, San Francisco, CA 94158, USA.
  11. 11Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington OX3 7DQ, UK.
  12. 12Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA.
  13. 13Wellcome Centre for Human Genetics, University of Oxford, Old Road Campus, Oxford OX3 7BN, UK.
  14. 14National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY 11973, USA.
  15. 15Department of Biochemistry and Biophysics, University of California San Francisco, San Francisco, CA 94158, USA.
  16. 16Department of Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA.
  17. 17ChemPartner Corporation, South San Francisco, CA 94080, USA.
  18. 18Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK.
  19. 19School of Pharmaceutical Sciences of Ribeirao Preto, University of Sao Paulo, São Paulo, Brazil.
  20. 20Photon Sciences, Brookhaven National Laboratory, Upton, NY 11973, USA.
  21. 21Department of Chemistry, University of York, Heslington, York YO10 5DD, UK.
  22. 22Department of Cellular and Molecular Pharmacology, University of California San Francisco, San Francisco, CA 94158, USA.
  23. 23Department of Chemistry and Biochemistry, University of California Merced, Merced, CA 95343, USA.
  24. 24Department of Biochemistry, University of Johannesburg, Auckland Park 2006, South Africa.
  25. 25Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK.
  1. *Corresponding author. Email: ivan.ahel{at}path.ox.ac.uk (I.A.); jfraser{at}fraserlab.com (J.S.F.); bshoichet{at}gmail.com (B.K.S.); frank.von-delft{at}diamond.ac.uk (F.v.D.)
  • These authors contributed equally to this work.

  • Full listing in the Supplementary Materials.

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