8B56

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9

Summary for 8B56

• Entry DOI: 10.2210/pdb8b56/pdb
• Descriptor: 3C-like proteinase nsp5, (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, CHLORIDE ION, ... (5 entities in total)
• Functional Keywords: sars-ncov, main protease, covalent inhibitor, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus
• Total number of polymer chains: 2
• Total formula weight: 68695.46

Authors

Straeter, N.,Muller, C.E.,Claff, T.,Sylvester, K.,Weisse, R.,Gao, S.,Song, L.,Liu, X.,Zhan, P. (deposition date: 2022-09-21, release date: 2023-08-09, Last modification date: 2024-01-31)

• Primary citation: Gao, S.,Song, L.,Claff, T.,Woodson, M.,Sylvester, K.,Jing, L.,Weisse, R.H.,Cheng, Y.,Strater, N.,Schakel, L.,Gutschow, M.,Ye, B.,Yang, M.,Zhang, T.,Kang, D.,Toth, K.,Tavis, J.,Tollefson, A.E.,Muller, C.E.,Zhan, P.,Liu, X.; Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.; J.Med.Chem., 65:16902-16917, 2022; PubMed: 36475694; DOI: 10.1021/acs.jmedchem.2c01716

Experimental method

X-RAY DIFFRACTION (1.823 Å)