8ACD

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S

Summary for 8ACD

• Entry DOI: 10.2210/pdb8acd/pdb
• Descriptor: 3C-like proteinase nsp5, (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide (3 entities in total)
• Functional Keywords: sars-cov-2, main protease, non-covalent inhibitor, drug design, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34333.92

Authors

Strater, N.,Muller, C.E.,Sylvester, K.,Claff, T.,Weisse, R.H.,Gao, S.,Tollefson, A.E.,Liu, X.,Zhan, P. (deposition date: 2022-07-05, release date: 2022-09-28, Last modification date: 2024-01-31)

• Primary citation: Gao, S.,Sylvester, K.,Song, L.,Claff, T.,Jing, L.,Woodson, M.,Weisse, R.H.,Cheng, Y.,Schakel, L.,Petry, M.,Gutschow, M.,Schiedel, A.C.,Strater, N.,Kang, D.,Xu, S.,Toth, K.,Tavis, J.,Tollefson, A.E.,Muller, C.E.,Liu, X.,Zhan, P.; Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity.; J.Med.Chem., 65:13343-13364, 2022; PubMed: 36107752; DOI: 10.1021/acs.jmedchem.2c01146

Experimental method

X-RAY DIFFRACTION (1.39 Å)