8HEF

The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2

Summary for 8HEF

Entry DOI	10.2210/pdb8hef/pdb
Descriptor	3C-like proteinase, 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, GLYCEROL, ... (4 entities in total)
Functional Keywords	sars-cov-2, main protease, 3clpro, inhibitor, deuterated compound, viral protein
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
Total number of polymer chains	2
Total formula weight	67741.78
Authors	Yan, M.,Zhang, H. (deposition date: 2022-11-08, release date: 2023-04-19, Last modification date: 2023-08-30)
Primary citation	Yang, Y.,Cao, L.,Yan, M.,Zhou, J.,Yang, S.,Xu, T.,Huang, S.,Li, K.,Zhou, Q.,Li, G.,Zhu, Y.,Cong, F.,Zhang, H.,Guo, D.,Li, Y.,Zhang, X. Synthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2. Antiviral Res., 213:105586-105586, 2023 Cited by PubMed: 36997073 DOI: 10.1016/j.antiviral.2023.105586 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.51 Å)

Structure validation