8HBK

The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir

Summary for 8HBK

• Entry DOI: 10.2210/pdb8hbk/pdb
• Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione (3 entities in total)
• Functional Keywords: covid-19, protease, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV,SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34357.42

Authors

Lin, M. (deposition date: 2022-10-29, release date: 2023-10-11, Last modification date: 2023-10-25)

• Primary citation: Duan, Y.,Zhou, H.,Liu, X.,Iketani, S.,Lin, M.,Zhang, X.,Bian, Q.,Wang, H.,Sun, H.,Hong, S.J.,Culbertson, B.,Mohri, H.,Luck, M.I.,Zhu, Y.,Liu, X.,Lu, Y.,Yang, X.,Yang, K.,Sabo, Y.,Chavez, A.,Goff, S.P.,Rao, Z.,Ho, D.D.,Yang, H.; Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.; Nature, 622:376-382, 2023; PubMed: 37696289; DOI: 10.1038/s41586-023-06609-0

Experimental method

X-RAY DIFFRACTION (1.8 Å)