8HTV

SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a

Summary for 8HTV

Entry DOI	10.2210/pdb8htv/pdb
Descriptor	3C-like proteinase, 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-sulfanyl-ethanone (3 entities in total)
Functional Keywords	mpro, viral protein-inhibitor complex, viral protein/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	1
Total formula weight	34094.91
Authors	Su, H.X.,Nie, T.Q.,Li, M.J.,Xu, Y.C. (deposition date: 2022-12-21, release date: 2023-08-30, Last modification date: 2023-09-27)
Primary citation	Ren, P.,Li, H.,Nie, T.,Jian, X.,Yu, C.,Li, J.,Su, H.,Zhang, X.,Li, S.,Yang, X.,Peng, C.,Yin, Y.,Zhang, L.,Xu, Y.,Liu, H.,Bai, F. Discovery and Mechanism Study of SARS-CoV-2 3C-like Protease Inhibitors with a New Reactive Group. J.Med.Chem., 66:12266-12283, 2023 Cited by PubMed: 37594952 DOI: 10.1021/acs.jmedchem.3c00818 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.04 Å)

Structure validation