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TitlePan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode.
Journal, issue, pagesBiochemistry, Vol. 60, Page 2925-2931, Year 2021
Publish dateDec 31, 2020 (structure data deposition date)
AuthorsLockbaum, G.J. / Henes, M. / Lee, J.M. / Timm, J. / Nalivaika, E.A. / Thompson, P.R. / Kurt Yilmaz, N. / Schiffer, C.A.
External linksBiochemistry / PubMed:34506130
MethodsX-ray diffraction
Resolution1.95 - 2.45 Å
Structure data

PDB-7l8h:
EV68 3C protease (3Cpro) in Complex with Rupintrivir
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7l8i:
SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21)
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7l8j:
SARS-CoV-2 Main Protease (Mpro) in Complex with Rupintrivir (P21212)
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-AG7:
4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-4-OXO-HEPTANOYLAMINO}-5-(2-OXO-PYRROLIDIN-3-YL)-PENTANOIC ACID ETHYL ESTER / antivirus, protease inhibitor*YM

ChemComp-HOH:
WATER

Source
  • human enterovirus d68
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/INHIBITOR / ENTEROVIRUS / EV68 / PROTEASE / PROTEASE INHIBITOR / COMPLEX / HYDROLASE INHIBITOR COMPLEX / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / RUPINTRIVIR / HYDROLASE-INHIBITOR complex / SARS-CoV-2 / SARS2 / COVID19

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