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Structure paper

TitlePostinfection treatment with a protease inhibitor increases survival of mice with a fatal SARS-CoV-2 infection.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 118, Year 2021
Publish dateSep 4, 2020 (structure data deposition date)
AuthorsDampalla, C.S. / Zheng, J. / Perera, K.D. / Wong, L.R. / Meyerholz, D.K. / Nguyen, H.N. / Kashipathy, M.M. / Battaile, K.P. / Lovell, S. / Kim, Y. ...Dampalla, C.S. / Zheng, J. / Perera, K.D. / Wong, L.R. / Meyerholz, D.K. / Nguyen, H.N. / Kashipathy, M.M. / Battaile, K.P. / Lovell, S. / Kim, Y. / Perlman, S. / Groutas, W.C. / Chang, K.O.
External linksProc. Natl. Acad. Sci. USA / PubMed:34210738
MethodsX-ray diffraction
Resolution1.65 - 1.9 Å
Structure data

PDB-7k0e:
1.90 A resolution structure of SARS-CoV-2 3CL protease in complex with deuterated GC376
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7k0f:
1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-7k0g:
1.85 A resolution structure of SARS-CoV 3CL protease in complex with deuterated GC376
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7k0h:
1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

Chemicals

ChemComp-K36:
(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid / medication, antivirus*YM

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

ChemComp-HOH:
WATER

ChemComp-VR4:
N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide

ChemComp-B1S:
(1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

ChemComp-CL:
Unknown entry

Source
  • severe acute respiratory syndrome coronavirus 2
  • human sars coronavirus
KeywordsHydrolase/Hydrolase Inhibitor / COVID-19 / PROTEASE / severe acute respiratory syndrome coronavirus 2 / SARS-CoV-2 3CL protease Inhhibitors / hydrolase / deuterated hydrolase inhibitor / Hydrolase-Hydrolase Inhibitor complex / severe acute respiratory syndrome coronavirus / SARS 3CL protease Inhhibitors

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