7JKV

Crystal Structure of SARS-CoV-2 main protease in complex with an inhibitor GRL-2420

Summary for 7JKV

• Entry DOI: 10.2210/pdb7jkv/pdb
• Descriptor: 3C-like proteinase, 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, PENTAETHYLENE GLYCOL, ... (4 entities in total)
• Functional Keywords: 3c-like proteinase, viral protein, sars-cov-2, viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• Total number of polymer chains: 2
• Total formula weight: 69158.86

Authors

Bulut, H.,Hattori, S.I.,Das, D.,Murayama, K.,Mitsuya, H. (deposition date: 2020-07-29, release date: 2020-09-23, Last modification date: 2023-10-18)

• Primary citation: 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.; A small molecule compound with an indole moiety inhibits the main protease of SARS-CoV-2 and blocks virus replication.; Nat Commun, 12:668-668, 2021; PubMed: 33510133; DOI: 10.1038/s41467-021-20900-6

Experimental method

X-RAY DIFFRACTION (1.25 Å)