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Günther, Sebastian; Reinke, Patrick Y. A.; Fernández-García, Yaiza; Lieske, Julia; Lane, Thomas J.; Ginn, Helen M.; Koua, Faisal H. M.; Ehrt, Christiane; Ewert, Wiebke; Oberthuer, Dominik; Yefanov, Oleksandr; Meier, Susanne; Lorenzen, Kristina; Krichel, Boris; Kopicki, Janine-Denise; Gelisio, Luca; Brehm, Wolfgang; Dunkel, Ilona; Seychell, Brandon; Gieseler, Henry; Norton-Baker, Brenna; Escudero-Pérez, Beatriz; Domaracky, Martin; Saouane, Sofiane; [...]

X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

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  • Medientyp: E-Artikel
  • Titel: X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease
  • Beteiligte: Günther, Sebastian; Reinke, Patrick Y. A.; Fernández-García, Yaiza; Lieske, Julia; Lane, Thomas J.; Ginn, Helen M.; Koua, Faisal H. M.; Ehrt, Christiane; Ewert, Wiebke; Oberthuer, Dominik; Yefanov, Oleksandr; Meier, Susanne; Lorenzen, Kristina; Krichel, Boris; Kopicki, Janine-Denise; Gelisio, Luca; Brehm, Wolfgang; Dunkel, Ilona; Seychell, Brandon; Gieseler, Henry; Norton-Baker, Brenna; Escudero-Pérez, Beatriz; Domaracky, Martin; Saouane, Sofiane; [...]
  • Erschienen: American Association for the Advancement of Science (AAAS), 2021
  • Erschienen in: Science
  • Sprache: Englisch
  • DOI: 10.1126/science.abf7945
  • ISSN: 0036-8075; 1095-9203
  • Entstehung:
  • Anmerkungen:
  • Beschreibung: <jats:title>A large-scale screen to target SARS-CoV-2</jats:title> <jats:p> The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) genome is initially expressed as two large polyproteins. Its main protease, M <jats:sup>pro</jats:sup> , is essential to yield functional viral proteins, making it a key drug target. Günther <jats:italic>et al.</jats:italic> used x-ray crystallography to screen more than 5000 compounds that are either approved drugs or drugs in clinical trials. The screen identified 37 compounds that bind to M <jats:sup>pro</jats:sup> . High-resolution structures showed that most compounds bind at the active site but also revealed two allosteric sites where binding of a drug causes conformational changes that affect the active site. In cell-based assays, seven compounds had antiviral activity without toxicity. The most potent, calpeptin, binds covalently in the active site, whereas the second most potent, pelitinib, binds at an allosteric site. </jats:p> <jats:p> <jats:italic>Science</jats:italic> , this issue p. <jats:related-article issue="6542" page="642" related-article-type="in-this-issue" vol="372">642</jats:related-article> </jats:p>