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TitleA small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication.
Journal, issue, pagesNat Commun, Vol. 12, Page 668-668, Year 2021
Publish dateJul 10, 2020 (structure data deposition date)
AuthorsHattori, S.I. / Higashi-Kuwata, N. / Hayashi, H. / Allu, S.R. / Raghavaiah, J. / Bulut, H. / Das, D. / Anson, B.J. / Lendy, E.K. / Takamatsu, Y. ...Hattori, S.I. / Higashi-Kuwata, N. / Hayashi, H. / Allu, S.R. / Raghavaiah, J. / Bulut, H. / Das, D. / Anson, B.J. / Lendy, E.K. / Takamatsu, Y. / Takamune, N. / Kishimoto, N. / Murayama, K. / Hasegawa, K. / Li, M. / Davis, D.A. / Kodama, E.N. / Yarchoan, R. / Wlodawer, A. / Misumi, S. / Mesecar, A.D. / Ghosh, A.K. / Mitsuya, H.
External linksNat Commun / PubMed:33510133
MethodsX-ray diffraction
Resolution1.25 - 1.45 Å
Structure data

PDB-6xr3:
X-ray Structure of SARS-CoV-2 main protease bound to GRL-024-20 at 1.45 A
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-7jkv:
Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

Chemicals

ChemComp-V7G:
N-[(2S)-1-({(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide

ChemComp-HOH:
WATER

ChemComp-1PE:
PENTAETHYLENE GLYCOL / precipitant*YM

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / Inhibitor / Main Protease / Mpro / 3C-like / 3CLpro / SARS-CoV-2 / CoVID-19 / nsp5 / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / VIRAL PROTEIN/INHIBITOR / 3C-like proteinase / VIRAL PROTEIN / VIRAL PROTEIN-INHIBITOR complex

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