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@ARTICLE{Gnther:456821,
      author       = {Günther, Sebastian and Reinke, Patrick Y. A. and
                      Fernández-García, Yaiza and Lieske, Julia and Lane, Thomas
                      J. and Ginn, Helen M. and Koua, Faisal H. M. and Ehrt,
                      Christiane and Ewert, Wiebke and Oberthuer, Dominik and
                      Yefanov, Oleksandr and Meier, Susanne and Lorenzen, Kristina
                      and Krichel, Boris and Kopicki, Janine-Denise and Gelisio,
                      Luca and Brehm, Wolfgang and Dunkel, Ilona and Seychell,
                      Brandon and Gieseler, Henry and Norton-Baker, Brenna and
                      Escudero-Pérez, Beatriz and Domaracky, Martin and Saouane,
                      Sofiane and Tolstikova, Alexandra and White, Thomas A. and
                      Hänle, Anna and Groessler, Michael and Fleckenstein, Holger
                      and Trost, Fabian and Galchenkova, Marina and Gevorkov,
                      Yaroslav and Li, Chufeng and Awel, Salah and Peck, Ariana
                      and Barthelmess, Miriam and Schluenzen, Frank and Lourdu
                      Xavier, Paulraj and Werner, Nadine and Andaleeb, Hina and
                      Ullah, Najeeb and Falke, Sven and Srinivasan, Vasundara and
                      França, Bruno Alves and Schwinzer, Martin and Brognaro,
                      Hévila and Rogers, Cromarte and Melo, Diogo and
                      Zaitseva-Doyle, Joanna J. and Knoska, Juraj and
                      Peña-Murillo, Gisel E. and Mashhour, Aida Rahmani and
                      Hennicke, Vincent and Fischer, Pontus and Hakanpää,
                      Johanna and Meyer, Jan and Gribbon, Philip and Ellinger,
                      Bernhard and Kuzikov, Maria and Wolf, Markus and Beccari,
                      Andrea R. and Bourenkov, Gleb and von Stetten, David and
                      Pompidor, Guillaume and Bento, Isabel and Panneerselvam,
                      Saravanan and Karpics, Ivars and Schneider, Thomas R. and
                      Garcia-Alai, Maria Marta and Niebling, Stephan and Guenther,
                      Christian and Schmidt, Christina and Schubert, Robin and
                      Han, Huijong and Boger, Juliane and Monteiro, Diana C. F.
                      and Zhang, Linlin and Sun, Xinyuanyuan and Pletzer-Zelgert,
                      Jonathan and Wollenhaupt, Jan and Feiler, Christian G. and
                      Weiss, Manfred S. and Schulz, Eike-Christian and Mehrabi,
                      Pedram and Karničar, Katarina and Usenik, Aleksandra and
                      Loboda, Jure and Tidow, Henning and Chari, Ashwin and
                      Hilgenfeld, Rolf and Uetrecht, Charlotte and Cox, Russell
                      and Zaliani, Andrea and Beck, Tobias and Rarey, Matthias and
                      Günther, Stephan and Turk, Dusan and Hinrichs, Winfried and
                      Chapman, Henry N. and Pearson, Arwen R. and Betzel,
                      Christian and Meents, Alke},
      title        = {{X}-ray screening identifies active site and allosteric
                      inhibitors of {SARS}-{C}o{V}-2 main protease},
      journal      = {Science / Science now},
      volume       = {372},
      number       = {6542},
      issn         = {1095-9203},
      address      = {Washington, DC},
      publisher    = {Assoc.},
      reportid     = {PUBDB-2021-01692},
      pages        = {642 - 646},
      year         = {2021},
      abstract     = {The coronavirus disease (COVID-19) caused by SARS-CoV-2 is
                      creating tremendous human suffering. To date, no effective
                      drug is available to directly treat the disease. In a search
                      for a drug against COVID-19, we have performed a
                      high-throughput X-ray crystallographic screen of two
                      repurposing drug libraries against the SARS-CoV-2 main
                      protease (Mpro), which is essential for viral replication.
                      In contrast to commonly applied X-ray fragment screening
                      experiments with molecules of low complexity, our screen
                      tested already approved drugs and drugs in clinical trials.
                      From the three-dimensional protein structures, we identified
                      37 compounds that bind to Mpro. In subsequent cell-based
                      viral reduction assays, one peptidomimetic and six
                      non-peptidic compounds showed antiviral activity at
                      non-toxic concentrations. We identified two allosteric
                      binding sites representing attractive targets for drug
                      development against SARS-CoV-2.},
      cin          = {CFEL-I / CFEL-TRSB / FS-PET-D / $FS_FS-SC$ / IT / EMBL / U
                      HH / FS-CSSB-GS / CFEL-ARD / Eur.XFEL / CSSB-LIV/DESY-CU /
                      CSSB-CF-SPC},
      ddc          = {320},
      cid          = {I:(DE-H253)CFEL-I-20161114 / I:(DE-H253)CFEL-TRSB-20161025
                      / I:(DE-H253)FS-PET-D-20190712 /
                      $I:(DE-H253)FS_FS-SC-20201126$ / I:(DE-H253)IT-20120731 /
                      I:(DE-H253)EMBL-20120731 / $I:(DE-H253)U_HH-20120814$ /
                      I:(DE-H253)FS-CSSB-GS-20140815 /
                      I:(DE-H253)CFEL-ARD-20160914 /
                      $I:(DE-H253)Eur_XFEL-20120731$ /
                      $I:(DE-H253)CSSB-LIV_DESY-CU-20220525$ /
                      I:(DE-H253)CSSB-CF-SPC-20210520},
      pnm          = {633 - Life Sciences – Building Blocks of Life: Structure
                      and Function (POF4-633) / 6G3 - PETRA III (DESY) (POF4-6G3)
                      / HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz
                      Graduate School for the Structure of Matter
                      $(2019_IVF-HIDSS-0002)$ / AIM, DFG project
                      G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of
                      Matter (390715994) / EXSCALATE4CoV - EXaSCale smArt pLatform
                      Against paThogEns for Corona Virus (101003551) /
                      Ex-Net-0002-Phase2-3 - Advanced Imaging of Matter:
                      Structure, Dynamics and Control on the Atomic Scale - AIM
                      $(2018_Ex-Net-0002-Phase2-3)$ / DFG project
                      G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für
                      ultraschnelle Beobachtung (CUI): Struktur, Dynamik und
                      Kontrolle von Materie auf atomarer Skala (194651731)},
      pid          = {G:(DE-HGF)POF4-633 / G:(DE-HGF)POF4-6G3 /
                      $G:(DE-HGF)2019_IVF-HIDSS-0002$ / G:(GEPRIS)390715994 /
                      G:(EU-Grant)101003551 /
                      $G:(DE-HGF)2018_Ex-Net-0002-Phase2-3$ / G:(GEPRIS)194651731},
      experiment   = {EXP:(DE-H253)P-P11-20150101 / EXP:(DE-H253)P-P13-20150101 /
                      EXP:(DE-H253)P-P14-20150101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:33811162},
      UT           = {WOS:000649103500048},
      doi          = {10.1126/science.abf7945},
      url          = {https://bib-pubdb1.desy.de/record/456821},
}