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Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking
View ORCID ProfileMarion Schuller, View ORCID ProfileGalen J. Correy, View ORCID ProfileStefan Gahbauer, View ORCID ProfileDaren Fearon, View ORCID ProfileTaiasean Wu, View ORCID ProfileRoberto Efraín Díaz, View ORCID ProfileIris D. Young, View ORCID ProfileLuan Carvalho Martins, Dominique H. Smith, View ORCID ProfileUrsula Schulze-Gahmen, View ORCID ProfileTristan W. Owens, View ORCID ProfileIshan Deshpande, View ORCID ProfileGregory E. Merz, View ORCID ProfileAye C. Thwin, View ORCID ProfileJustin T. Biel, View ORCID ProfileJessica K. Peters, View ORCID ProfileMichelle Moritz, View ORCID ProfileNadia Herrera, View ORCID ProfileHuong T. Kratochvil, QCRG Structural Biology Consortium, View ORCID ProfileAnthony Aimon, View ORCID ProfileJames M. Bennett, View ORCID ProfileJose Brandao Neto, View ORCID ProfileAina E. Cohen, View ORCID ProfileAlexandre Dias, View ORCID ProfileAlice Douangamath, View ORCID ProfileLouise Dunnett, View ORCID ProfileOleg Fedorov, View ORCID ProfileMatteo P. Ferla, View ORCID ProfileMartin Fuchs, View ORCID ProfileTyler J. Gorrie-Stone, View ORCID ProfileJames M. Holton, Michael G. Johnson, View ORCID ProfileTobias Krojer, George Meigs, View ORCID ProfileAilsa J. Powell, View ORCID ProfileJohannes Gregor Matthias Rack, View ORCID ProfileVictor L Rangel, View ORCID ProfileSilvia Russi, View ORCID ProfileRachael E. Skyner, View ORCID ProfileClyde A. Smith, View ORCID ProfileAlexei S. Soares, View ORCID ProfileJennifer L. Wierman, View ORCID ProfileKang Zhu, View ORCID ProfileNatalia Jura, View ORCID ProfileAlan Ashworth, View ORCID ProfileJohn Irwin, View ORCID ProfileMichael C. Thompson, View ORCID ProfileJason E. Gestwicki, View ORCID ProfileFrank von Delft, View ORCID ProfileBrian K. Shoichet, View ORCID ProfileJames S. Fraser, View ORCID ProfileIvan Ahel
doi: https://doi.org/10.1101/2020.11.24.393405
Marion Schuller
1Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK
Galen J. Correy
2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA
Stefan Gahbauer
3Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA
Daren Fearon
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Taiasean Wu
5Institute for Neurodegenerative Disease, University of California San Francisco, CA, USA
6Chemistry and Chemical Biology Graduate Program, University of California San Francisco, CA, USA
Roberto Efraín Díaz
2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA
7Tetrad Graduate Program, University of California San Francisco, CA, USA
Iris D. Young
2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Luan Carvalho Martins
9Biochemistry Department, Institute for Biological Sciences, Federal University of Minas Gerais. Belo Horizonte, Brazil
Dominique H. Smith
10Helen Diller Family Comprehensive Cancer, University of California San Francisco, CA, USA
Ursula Schulze-Gahmen
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Tristan W. Owens
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Ishan Deshpande
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Gregory E. Merz
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Aye C. Thwin
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Justin T. Biel
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Jessica K. Peters
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Michelle Moritz
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Nadia Herrera
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Huong T. Kratochvil
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
8Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA
Anthony Aimon
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
James M. Bennett
11Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK
Jose Brandao Neto
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Aina E. Cohen
12Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA
Alexandre Dias
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Alice Douangamath
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Louise Dunnett
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Oleg Fedorov
11Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK
Matteo P. Ferla
13Wellcome Centre for Human Genetics, University of Oxford, Old Road Campus, Oxford OX3 7BN, UK
Martin Fuchs
14National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY, USA
Tyler J. Gorrie-Stone
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
James M. Holton
15Department of Biochemistry and Biophysics, University of California San Francisco, CA, USA
16Department of Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
12Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA
Michael G. Johnson
17ChemPartner Corporation, South San Francisco, CA, USA
Tobias Krojer
11Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK
18Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK
George Meigs
15Department of Biochemistry and Biophysics, University of California San Francisco, CA, USA
16Department of Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, USA
Ailsa J. Powell
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Johannes Gregor Matthias Rack
1Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK
Victor L Rangel
11Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK
18Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK
19School of Pharmaceutical Sciences of Ribeirao Preto, University of Sao Paulo, São Paulo, Brazil
Silvia Russi
12Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA
Rachael E. Skyner
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
Clyde A. Smith
12Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA
Alexei S. Soares
20Photon Sciences, Brookhaven National Laboratory, Upton, NY, USA
Jennifer L. Wierman
12Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA
Kang Zhu
1Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK
Natalia Jura
21Department of Cellular and Molecular Pharmacology, University of California San Francisco, CA, USA
Alan Ashworth
10Helen Diller Family Comprehensive Cancer, University of California San Francisco, CA, USA
John Irwin
3Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA
Michael C. Thompson
22Department of Chemistry and Chemical Biology, University of California Merced, CA, USA
Jason E. Gestwicki
3Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA
5Institute for Neurodegenerative Disease, University of California San Francisco, CA, USA
Frank von Delft
4Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom
11Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK
18Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK
23Department of Biochemistry, University of Johannesburg, Auckland Park, 2006, South Africa
Brian K. Shoichet
3Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA
James S. Fraser
2Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA
Ivan Ahel
1Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK
Article usage
Posted November 24, 2020.
Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking
Marion Schuller, Galen J. Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D. Young, Luan Carvalho Martins, Dominique H. Smith, Ursula Schulze-Gahmen, Tristan W. Owens, Ishan Deshpande, Gregory E. Merz, Aye C. Thwin, Justin T. Biel, Jessica K. Peters, Michelle Moritz, Nadia Herrera, Huong T. Kratochvil, QCRG Structural Biology Consortium, Anthony Aimon, James M. Bennett, Jose Brandao Neto, Aina E. Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P. Ferla, Martin Fuchs, Tyler J. Gorrie-Stone, James M. Holton, Michael G. Johnson, Tobias Krojer, George Meigs, Ailsa J. Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E. Skyner, Clyde A. Smith, Alexei S. Soares, Jennifer L. Wierman, Kang Zhu, Natalia Jura, Alan Ashworth, John Irwin, Michael C. Thompson, Jason E. Gestwicki, Frank von Delft, Brian K. Shoichet, James S. Fraser, Ivan Ahel
bioRxiv 2020.11.24.393405; doi: https://doi.org/10.1101/2020.11.24.393405
Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking
Marion Schuller, Galen J. Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D. Young, Luan Carvalho Martins, Dominique H. Smith, Ursula Schulze-Gahmen, Tristan W. Owens, Ishan Deshpande, Gregory E. Merz, Aye C. Thwin, Justin T. Biel, Jessica K. Peters, Michelle Moritz, Nadia Herrera, Huong T. Kratochvil, QCRG Structural Biology Consortium, Anthony Aimon, James M. Bennett, Jose Brandao Neto, Aina E. Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P. Ferla, Martin Fuchs, Tyler J. Gorrie-Stone, James M. Holton, Michael G. Johnson, Tobias Krojer, George Meigs, Ailsa J. Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E. Skyner, Clyde A. Smith, Alexei S. Soares, Jennifer L. Wierman, Kang Zhu, Natalia Jura, Alan Ashworth, John Irwin, Michael C. Thompson, Jason E. Gestwicki, Frank von Delft, Brian K. Shoichet, James S. Fraser, Ivan Ahel
bioRxiv 2020.11.24.393405; doi: https://doi.org/10.1101/2020.11.24.393405
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