Home > Publications database > X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease
 
Journal Article PUBDB-2021-01692
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X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

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2021
Assoc. Washington, DC

Science / Science now 372(6542), 642 - 646 () [10.1126/science.abf7945]
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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.

Classification:
Contributing Institute(s):
  1. FS-CFEL-1 (Group Leader: Henry Chapman) (CFEL-I)
  2. Arwen Pearson - CUI (CFEL-TRSB)
  3. Experimentebetreuung PETRA III (FS-PET-D)
  4. FS_FS-SC (FS_FS-SC)
  5. Informationstechnologie (IT)
  6. EMBL (EMBL)
  7. Uni Hamburg (U HH)
  8. Centre for Structural Systems Biology (FS-CSSB-GS)
  9. MPSD (CFEL-ARD)
  10. European XFEL Projekt Team (Eur.XFEL)
  11. CSSB - Leibniz-Institut für Experimentelle Virologie (LIV) / DESY - Charlotte Uetrecht (CSSB-LIV/DESY-CU)
  12. CSSB-CF-SPC (CSSB-CF-SPC)
Research Program(s):
  1. 633 - Life Sciences – Building Blocks of Life: Structure and Function (POF4-633) (POF4-633)
  2. 6G3 - PETRA III (DESY) (POF4-6G3) (POF4-6G3)
  3. HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002) (2019_IVF-HIDSS-0002)
  4. AIM, DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Advanced Imaging of Matter (390715994) (390715994)
  5. EXSCALATE4CoV - EXaSCale smArt pLatform Against paThogEns for Corona Virus (101003551) (101003551)
  6. Ex-Net-0002-Phase2-3 - Advanced Imaging of Matter: Structure, Dynamics and Control on the Atomic Scale - AIM (2018_Ex-Net-0002-Phase2-3) (2018_Ex-Net-0002-Phase2-3)
  7. DFG project G:(GEPRIS)194651731 - EXC 1074: Hamburger Zentrum für ultraschnelle Beobachtung (CUI): Struktur, Dynamik und Kontrolle von Materie auf atomarer Skala (194651731) (194651731)
Experiment(s):
  1. PETRA Beamline P11 (PETRA III)
  2. PETRA Beamline P13 (PETRA III)
  3. PETRA Beamline P14 (PETRA III)

Appears in the scientific report 2021
Database coverage:
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The record appears in these collections:
Private Collections > >DESY > >Others > >UNI > U HH
Private Collections > >DESY > >FH > >IT > IT
Private Collections > >CFEL > >UNI-CFEL > CFEL-TRSB
Private Collections > >CFEL > >FS-CFEL > CFEL-I
Private Collections > >CFEL > >MPSD > CFEL-ARD
Private Collections > >DESY > >FS > FS-CSSB-GS
Private Collections > >DESY > >FS > FS_FS-SC
Private Collections > >DESY > >FS > FS-PET-D
Private Collections > >CSSB > CSSB-LIV/DESY-CU
Private Collections > >CSSB > CSSB-CF-SPC
Private Collections > >XFEL.EU > Eur.XFEL
Document types > Articles > Journal Article
Private Collections > >EMBL > EMBL
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http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Preprint  ;  ;  ; et al
Inhibition of SARS-CoV-2 main protease by allosteric drug-binding
[10.1101/2020.11.12.378422]  GO  Download fulltext Files BibTeX | EndNote: XML, Text | RIS

 Record created 2021-04-08, last modified 2025-07-16
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