8Q71

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67

Summary for 8Q71

• Entry DOI: 10.2210/pdb8q71/pdb
• Descriptor: 3C-like proteinase nsp5, (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide (3 entities in total)
• Functional Keywords: inhibitor, complex, non-covalent, twinning, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus
• Total number of polymer chains: 4
• Total formula weight: 137323.86

Authors

Strater, N.,Muller, C.E.,Sylvester, K.,Weisse, R.H.,Useini, A.,Gao, S.,Song, L.,Liu, Z.,Zhan, P. (deposition date: 2023-08-15, release date: 2023-12-06, Last modification date: 2024-01-31)

• Primary citation: Gao, S.,Song, L.,Sylvester, K.,Mercorelli, B.,Loregian, A.,Toth, K.,Weisse, R.H.,Useini, A.,Strater, N.,Yang, M.,Ye, B.,Tollefson, A.E.,Muller, C.E.,Liu, X.,Zhan, P.; Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.; J.Med.Chem., 66:16426-16440, 2023; PubMed: 37992202; DOI: 10.1021/acs.jmedchem.3c01876

Experimental method

X-RAY DIFFRACTION (2.322 Å)