7X6J

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

Summary for 7X6J

• Entry DOI: 10.2210/pdb7x6j/pdb
• Descriptor: 3C-like proteinase, quinoline-2-carboxylic acid (3 entities in total)
• Functional Keywords: viral protein-inhibitor complex, viral protein/inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2
• Total number of polymer chains: 1
• Total formula weight: 33998.71

Authors

Su, H.,Nie, T.,Xie, H.,Li, Z.W.,Li, M.J.,Xu, Y. (deposition date: 2022-03-07, release date: 2022-07-06, Last modification date: 2023-11-29)

• Primary citation: Pillaiyar, T.,Flury, P.,Kruger, N.,Su, H.,Schakel, L.,Barbosa Da Silva, E.,Eppler, O.,Kronenberger, T.,Nie, T.,Luedtke, S.,Rocha, C.,Sylvester, K.,Petry, M.R.I.,McKerrow, J.H.,Poso, A.,Pohlmann, S.,Gutschow, M.,O'Donoghue, A.J.,Xu, Y.,Muller, C.E.,Laufer, S.A.; Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.; J.Med.Chem., 65:9376-9395, 2022; PubMed: 35709506; DOI: 10.1021/acs.jmedchem.2c00636

Experimental method

X-RAY DIFFRACTION (1.5 Å)