Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.

Autor: Mehlman, Tamar Skaist, Biel, Justin T., Azeem, Syeda Maryam, Nelson, Elliot R., Hossain, Sakib, Dunnett, Louise, Paterson, Neil G., Douangamath, Alice, Talon, Romain, Axford, Danny, Orins, Helen, von Delft, Frank, Keedy, Daniel A.

Publikováno v: eLife; 3/7/2023, p1-30, 30p

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Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.

Autor: Boby ML; Pharmacology Graduate Program, Weill Cornell Graduate School of Medical Sciences, New York, NY 10065, USA.; Program in Chemical Biology, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA.; Program in Computational and Systems Biology, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Fearon D; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK., Ferla M; Oxford Biomedical Research Centre, National Institute for Health Research, University of Oxford, Oxford, UK., Filep M; Department of Chemical and Structural Biology, The Weizmann Institute of Science, Rehovot, Israel., Koekemoer L; Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Structural Genomics Consortium, Nuffield Department of Medicine, University of Oxford, Oxford, UK., Robinson MC; PostEra Inc., Cambridge, MA 02142, USA., Chodera JD; Program in Computational and Systems Biology, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY 10065, USA., Lee AA; PostEra Inc., Cambridge, MA 02142, USA., London N; Department of Chemical and Structural Biology, The Weizmann Institute of Science, Rehovot, Israel., von Delft A; Oxford Biomedical Research Centre, National Institute for Health Research, University of Oxford, Oxford, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Structural Genomics Consortium, Nuffield Department of Medicine, University of Oxford, Oxford, UK., von Delft F; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot, UK.; Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Structural Genomics Consortium, Nuffield Department of Medicine, University of Oxford, Oxford, UK.; Department of Biochemistry, University of Johannesburg, Auckland Park, Johannesburg 2006, South Africa., Achdout H; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Aimon A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Alonzi DS; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Arbon R; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Aschenbrenner JC; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Balcomb BH; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Bar-David E; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Barr H; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Ben-Shmuel A; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Bennett J; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; University of Oxford, Nuffield Department of Medicine, Target Discovery Institute, Oxford, OX3 7FZ, UK., Bilenko VA; Enamine Ltd, Kyiv, 02094, Ukraine.; Taras Shevchenko National University of Kyiv, Kyiv, 01601, Ukraine., Borden B; Folding@Home Consortium., Boulet P; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Bowman GR; University of Pennsylvania, Departments of Biochemistry and Biophysics and Bioengineering, Philadelphia, PA 19083, USA., Brewitz L; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Brun J; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Bvnbs S; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India., Calmiano M; UCB, Slough, SL1 3WE, UK., Carbery A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; University of Oxford, Department of Statistics, Oxford OX1 3LB, UK., Carney DW; Takeda Development Center Americas, Inc., San Diego, CA 92121, USA., Cattermole E; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Chang E; Takeda Development Center Americas, Inc., San Diego, CA 92121, USA., Chernyshenko E; Enamine Ltd, Kyiv, 02094, Ukraine., Clyde A; Argonne National Lab, Lemont, IL 60439, USA., Coffland JE; Cauldron Development Oy, Helsinki, 00140, Finland., Cohen G; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Cole JC; Cambridge Crystallographic Data Centre, Cambridge, CB2 1EZ, UK., Contini A; University of Milan, Department of General and Organic Chemistry, Milan, 20133, Italy., Cox L; Life Compass Consulting Ltd, Macclesfield, SK10 5UE, UK., Croll TI; The University of Cambridge, Cambridge Institute for Medical Research, Department of Haematology, Cambridge CB2 0XY, UK.; Present address: Altos Labs, BioML group, Great Abington, CB21 6GP., Cvitkovic M; PostEra Inc., Cambridge, MA, 02142, USA., De Jonghe S; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Dias A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Donckers K; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Dotson DL; Datryllic LLC, Phoenix AZ, 85003, USA., Douangamath A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Duberstein S; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Dudgeon T; Informatics Matters Ltd, Bicester, OX26 6JU, UK., Dunnett LE; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Eastman P; Stanford University, Department of Chemistry, Stanford, CA 94305, USA., Erez N; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Eyermann CJ; Northeastern University, Department of Chemistry and Chemical Biology, Boston MA 02115, USA., Fairhead M; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Fate G; Thames Pharma Partners LLC, Mystic, CT 06355, USA., Fedorov O; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; University of Oxford, Nuffield Department of Medicine, Target Discovery Institute, Oxford, OX3 7FZ, UK., Fernandes RS; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Ferrins L; Northeastern University, Department of Chemistry and Chemical Biology, Boston MA 02115, USA., Foster R; University of Leeds, School of Chemistry, Leeds, LS2 9JT, UK., Foster H; University of Leeds, School of Chemistry, Leeds, LS2 9JT, UK.; Present address: Exscientia, Oxford Science Park, Oxford, OX4 4GE, UK., Fraisse L; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Gabizon R; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., García-Sastre A; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Department of Medicine, Division of Infectious Diseases, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, The Tisch Cancer Institute, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Department of Pathology, Molecular and Cell-Based Medicine, New York, NY 10029, USA., Gawriljuk VO; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil.; Present address: University of Groningen, Groningen Research Institute of Pharmacy, Department of Drug Design, Groningen, 9700 AV, Netherlands., Gehrtz P; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel.; Present address: Merck Healthcare KGaA, Darmstadt, 64293, Germany., Gileadi C; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Giroud C; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; University of Oxford, Nuffield Department of Medicine, Target Discovery Institute, Oxford, OX3 7FZ, UK., Glass WG; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Present address: Exscientia, Oxford Science Park, Oxford, OX4 4GE, UK., Glen RC; University of Cambridge, Department of Chemistry, Cambridge, CB2 1EW, UK., Glinert I; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Godoy AS; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Gorichko M; Taras Shevchenko National University of Kyiv, Kyiv, 01601, Ukraine., Gorrie-Stone T; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Griffen EJ; MedChemica Ltd, Macclesfield, Cheshire. SK11 6PU UK., Haneef A; Illinois Institute of Technology, Department of Biology, Chicago IL 60616 USA., Hassell Hart S; University of Sussex, Department of Chemistry, School of Life Sciences, Brighton, East Sussex, BN1 9QJ, UK., Heer J; Syngene International Limited, Headington, Oxford, OX3 7BZ, UK., Henry M; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Hill M; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; Present address: Sir William Dunn School of Pathology, Oxford. OX1 3RE, UK., Horrell S; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Huang QYJ; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Huliak VD; Enamine Ltd, Kyiv, 02094, Ukraine., Hurley MFD; Temple University, Department of Chemistry, Philadelphia, PA 19122, USA., Israely T; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Jajack A; PostEra Inc., Cambridge, MA, 02142, USA., Jansen J; RWTH Aachen University, Institute of Experimental Medicine and Systems Biology, Aachen, 52074, Germany., Jnoff E; UCB, Chemin du Foriest, 1420 Braine-l'Alleud, Belgium., Jochmans D; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., John T; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK.; Present address: AMSilk, Neuried, 82061, Germany., Kaminow B; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Tri-Institutional Program in Computational Biology and Medicine, New York, NY 10065, USA., Kang L; Illinois Institute of Technology, Department of Applied Mathematics, Chicago IL 60616 USA., Kantsadi AL; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; University of Thessaly, Department of Biochemistry and Biotechnology, Larissa, 415 00, Greece., Kenny PW; Berwick-on-Sea, North Coast Road, Blanchisseuse, Saint George, Trinidad and Tobago., Kiappes JL; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; Present address: University College of London, Department of Chemistry, London WC1H 0AJ, UK., Kinakh SO; Enamine Ltd, Kyiv, 02094, Ukraine., Kovar B; M2M solutions s.r.o. Žilina, 010 01, Slovakia., Krojer T; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; MAX IV Laboratory, Fotongatan 2, 224 84 Lund, Sweden., La VNT; Illinois Institute of Technology, Department of Biology, Chicago IL 60616 USA., Laghnimi-Hahn S; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Lefker BA; Thames Pharma Partners LLC, Mystic, CT 06355, USA., Levy H; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Lithgo RM; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Logvinenko IG; Enamine Ltd, Kyiv, 02094, Ukraine., Lukacik P; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Macdonald HB; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Present address: Charm Therapeutics, London, N1C 4AG, UK., MacLean EM; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Makower LL; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Malla TR; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Marples PG; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Matviiuk T; Enamine Ltd, Kyiv, 02094, Ukraine., McCorkindale W; Present address: Charm Therapeutics, London, N1C 4AG, UK.; University of Cambridge, Cavendish Laboratory, Cambridge, CB3 0HE UK., McGovern BL; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA., Melamed S; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Melnykov KP; Enamine Ltd, Kyiv, 02094, Ukraine.; Taras Shevchenko National University of Kyiv, Kyiv, 01601, Ukraine., Michurin O; Enamine Ltd, Kyiv, 02094, Ukraine., Miesen P; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Mikolajek H; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Milne BF; University of Aberdeen, Department of Chemistry, Old Aberdeen, AB24 3UE Scotland, UK.; University of Coimbra, CFisUC, Department of Physics, Coimbra, 3004-516, Portugal., Minh D; Illinois Institute of Technology, Department of Chemistry, Chicago IL 60616 USA., Morris A; PostEra Inc., Cambridge, MA, 02142, USA., Morris GM; University of Oxford, Department of Statistics, Oxford OX1 3LB, UK., Morwitzer MJ; University of Nebraska Medical Centre, Dept of Pathology and Microbiology, Omaha, NE 68198-5900, USA., Moustakas D; Relay Therapeutics, Cambridge, MA 02139, USA., Mowbray CE; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Nakamura AM; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil.; Present address: Instituto Butantan, Sao Paulo, 05503-900, Brazil., Neto JB; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Neyts J; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Nguyen L; PostEra Inc., Cambridge, MA, 02142, USA., Noske GD; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Oleinikovas V; UCB, Slough, SL1 3WE, UK.; Present address: Monte Rosa Therapeutics, Basel, CH 4057, Switzerland., Oliva G; University of Sao Paulo, Sao Carlos Institute of Physics, Sao Carlos, 13563-120, Brazil., Overheul GJ; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Owen CD; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Pai R; PostEra Inc., Cambridge, MA, 02142, USA., Pan J; PostEra Inc., Cambridge, MA, 02142, USA., Paran N; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Payne AM; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Tri-Institutional Program in Computational Biology and Medicine, New York, NY 10065, USA., Perry B; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland.; Present address: Medicxi, Geneva, 1204, Switzerland., Pingle M; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India., Pinjari J; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India.; Present address: Sun Pharma Advanced Research Company (SPARC), Baroda, India., Politi B; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Powell A; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Pšenák V; M2M solutions s.r.o. Žilina, 010 01, Slovakia., Pulido I; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Puni R; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Rangel VL; University of São Paulo, Ribeirão Preto School of Pharmaceutical Sciences, Ribeirão Preto - SP/CEP 14040-903, Brazil.; Present address: Evotec (UK) Ltd, Milton Park, Abingdon, Oxfordshire, OX14 4RZ, UK., Reddi RN; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., Rees P; Compass Bussiness Partners Ltd, Southcliffe, Bucks, SL9 0PD, UK., Reid SP; University of Nebraska Medical Centre, Dept of Pathology and Microbiology, Omaha, NE 68198-5900, USA., Reid L; MedChemica Ltd, Macclesfield, Cheshire. SK11 6PU UK., Resnick E; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., Ripka EG; PostEra Inc., Cambridge, MA, 02142, USA., Robinson RP; Thames Pharma Partners LLC, Mystic, CT 06355, USA., Rodriguez-Guerra J; Charité - Universitätsmedizin Berlin, In silico Toxicology and Structural Bioinformatics, Berlin, 10117, Germany., Rosales R; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA., Rufa DA; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA.; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Tri-Institutional Program in Computational Biology and Medicine, New York, NY 10065, USA., Saar K; University of Cambridge, Cavendish Laboratory, Cambridge, CB3 0HE UK., Saikatendu KS; Takeda Development Center Americas, Inc., San Diego, CA 92121, USA., Salah E; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Schaller D; Charité - Universitätsmedizin Berlin, In silico Toxicology and Structural Bioinformatics, Berlin, 10117, Germany., Scheen J; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Schiffer CA; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Schofield CJ; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Shafeev M; Enamine Ltd, Kyiv, 02094, Ukraine., Shaikh A; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India., Shaqra AM; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Shi J; UCB, Chemin du Foriest, 1420 Braine-l'Alleud, Belgium.; Present address: Eli Lilly and Company, San Diego, CA 92121, USA., Shurrush K; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Singh S; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Sittner A; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Sjö P; Drugs for Neglected Diseases Initiative (DNDi), Geneva, 1202, Switzerland., Skyner R; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Smalley A; UCB, Slough, SL1 3WE, UK., Smeets B; Radboud University Medical Center, Department of pathology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Smilova MD; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Solmesky LJ; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Spencer J; University of Sussex, Department of Chemistry, School of Life Sciences, Brighton, East Sussex, BN1 9QJ, UK., Strain-Damerell C; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Swamy V; Sai Life Sciences Limited, ICICI Knowledge Park, Shameerpet, Hyderabad 500 078, Telangana, India.; Present address: TCG Life Sciences, Pune, India., Tamir H; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Taylor JC; University of Oxford, Nuffield Department of Medicine, Wellcome Centre for Human Genetics, Oxford OX3 7BN, UK., Tennant RE; Lhasa Limited, Leeds, LS11 5PS, UK., Thompson W; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Thompson A; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK.; Present address: Walter and Eliza Hall Institute, Parkville 3052, Victoria, Australia., Tomásio S; Collaborative Drug Discovery, Cambridge, CB2 1GE, UK., Tomlinson CWE; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Tsurupa IS; Enamine Ltd, Kyiv, 02094, Ukraine., Tumber A; University of Oxford, Department of Chemistry, Chemistry Research Laboratory, Oxford, OX1 3TA, UK., Vakonakis I; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK.; Present address: Lonza Biologics, Lonza Ltd, Lonzastrasse, CH-3930 Visp, Switzerland., van Rij RP; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands., Vangeel L; KU Leuven, Department of Microbiology, Immunology and Transplantation, Rega Institute for Medical Research, Laboratory of Virology and Chemotherapy, Leuven, Belgium., Varghese FS; Radboud University Medical Center, Department of Medical Microbiology, Radboud Institute for Molecular Life Sciences, Nijmegen, 6525 GA, Netherlands.; Present address: uniQure Biopharma, Amsterdam, 1105 BP, Netherlands., Vaschetto M; Collaborative Drug Discovery, Cambridge, CB2 1GE, UK., Vitner EB; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Voelz V; Temple University, Department of Chemistry, Philadelphia, PA 19122, USA., Volkamer A; Charité - Universitätsmedizin Berlin, In silico Toxicology and Structural Bioinformatics, Berlin, 10117, Germany.; Present address: Saarland University, Data Driven Drug Design, Campus - E2.1, 66123 Saarbrücken, Germany., Walsh MA; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Ward W; Walter Ward Consultancy and Training, Derbyshire, SK22 4AA, UK., Weatherall C; Collaborative Drug Discovery, Burlingame, CA 94010, USA., Weiss S; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., White KM; Icahn School of Medicine at Mount Sinai, Department of Microbiology, New York, NY 10029, USA.; Icahn School of Medicine at Mount Sinai, Global Health and Emerging Pathogens Institute, New York, NY 10029, USA., Wild CF; Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot, OX11 0DE, UK.; Research Complex at Harwell, Harwell Science and Innovation Campus, Didcot OX11 0FA, UK., Witt KD; University of Oxford, Nuffield Department of Medicine, Pandemic Sciences Institute, Oxford, Oxon, OX3 7DQ, UK., Wittmann M; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Wright N; University of Oxford, Nuffield Department of Medicine, Centre for Medicines Discovery, Oxford, OX3 7DQ, UK., Yahalom-Ronen Y; Israel Institute for Biological Research, Department of Infectious Diseases, Ness-Ziona, Israel., Yilmaz NK; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA., Zaidmann D; The Weizmann Institute of Science, Department of Chemical and Structural Biology, Rehovot, 7610001, Israel., Zhang I; Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, Computational and Systems Biology Program, New York, NY 10065, USA., Zidane H; The Weizmann Institute of Science, Wohl Institute for Drug Discovery of the Nancy and Stephen Grand Israel National Center for Personalized Medicine, Rehovot, 7610001, Israel., Zitzmann N; University of Oxford, Department of Biochemistry, Oxford Glycobiology Institute, South Parks Road, Oxford OX1 3QU, UK., Zvornicanin SN; University of Massachusetts, Chan Medical School, Department of Biochemistry and Molecular Biotechnology, Worcester MA 01655, USA.

Publikováno v: Science (New York, N.Y.) [Science] 2023 Nov 10; Vol. 382 (6671), pp. eabo7201. Date of Electronic Publication: 2023 Nov 10.

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking.

Autor: Schuller M; Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK., Correy GJ; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA., Gahbauer S; Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA., Fearon D; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Wu T; Institute for Neurodegenerative Disease, University of California San Francisco, CA, USA.; Chemistry and Chemical Biology Graduate Program, University of California San Francisco, CA, USA., Díaz RE; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA.; Tetrad Graduate Program, University of California San Francisco, CA, USA., Young ID; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA.; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Martins LC; Biochemistry Department, Institute for Biological Sciences, Federal University of Minas Gerais. Belo Horizonte, Brazil., Smith DH; Helen Diller Family Comprehensive Cancer, University of California San Francisco, CA, USA., Schulze-Gahmen U; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Owens TW; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Deshpande I; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Merz GE; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Thwin AC; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Biel JT; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Peters JK; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Moritz M; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Herrera N; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Kratochvil HT; Quantitative Biosciences Institute (QBI) Coronavirus Research Group Structural Biology Consortium, University of California San Francisco, CA, USA., Aimon A; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Bennett JM; Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK., Neto JB; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Cohen AE; Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA., Dias A; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Douangamath A; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Dunnett L; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Fedorov O; Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK., Ferla MP; Wellcome Centre for Human Genetics, University of Oxford, Old Road Campus, Oxford OX3 7BN, UK., Fuchs M; National Synchrotron Light Source II, Brookhaven National Laboratory, Upton, NY, USA., Gorrie-Stone TJ; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Holton JM; Department of Biochemistry and Biophysics, University of California San Francisco, CA, USA.; Department of Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.; Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA., Johnson MG; ChemPartner Corporation, South San Francisco, CA, USA., Krojer T; Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK.; Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK., Meigs G; Department of Biochemistry and Biophysics, University of California San Francisco, CA, USA.; Department of Molecular Biophysics and Integrated Bioimaging, Lawrence Berkeley National Laboratory, Berkeley, CA, USA., Powell AJ; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Rangel VL; Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK.; Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK.; School of Pharmaceutical Sciences of Ribeirao Preto, University of Sao Paulo, São Paulo, Brazil., Russi S; Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA., Skyner RE; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom., Smith CA; Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA., Soares AS; Photon Sciences, Brookhaven National Laboratory, Upton, NY, USA., Wierman JL; Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Center, Menlo Park, CA 94025, USA., Zhu K; Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK., Jura N; Department of Cellular and Molecular Pharmacology, University of California San Francisco, CA, USA., Ashworth A; Helen Diller Family Comprehensive Cancer, University of California San Francisco, CA, USA., Irwin J; Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA., Thompson MC; Department of Chemistry and Chemical Biology, University of California Merced, CA, USA., Gestwicki JE; Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA.; Institute for Neurodegenerative Disease, University of California San Francisco, CA, USA., von Delft F; Diamond Light Source Ltd., Harwell Science and Innovation Campus, Didcot OX11 0DE, United Kingdom.; Centre for Medicines Discovery, University of Oxford, South Parks Road, Headington, OX3 7DQ, UK.; Structural Genomics Consortium, University of Oxford, Old Road Campus, Roosevelt Drive, Headington OX3 7DQ, UK.; Department of Biochemistry, University of Johannesburg, Auckland Park, 2006, South Africa., Shoichet BK; Department of Pharmaceutical Chemistry, University of California San Francisco San Francisco, CA, USA., Fraser JS; Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, CA, USA., Ahel I; Sir William Dunn School of Pathology, University of Oxford, South Parks Road, Oxford OX1 3RE, UK.

Publikováno v: BioRxiv : the preprint server for biology [bioRxiv] 2020 Nov 24. Date of Electronic Publication: 2020 Nov 24.