8U40

Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor

Summary for 8U40

• Entry DOI: 10.2210/pdb8u40/pdb
• Related: 6WTM 7MBI 7R7H 8FTC
• Descriptor: 3C-like proteinase nsp5, N-[(2S)-3-cyclopropyl-1-({(1E,2R)-1-imino-3-[(3R)-2-oxo-2,3-dihydropyridin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]-5,7-difluoro-1H-indole-2-carboxamide (3 entities in total)
• Functional Keywords: sars-cov-2, main protease, inhibitor, inhibitory activity, viral protein
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV,SARS-CoV-2)
• Total number of polymer chains: 2
• Total formula weight: 68562.01

Authors

Chen, P.,Arutyunova, E.,Lu, J.,Young, H.S.,Lemieux, M.J. (deposition date: 2023-09-08, release date: 2025-03-12, Last modification date: 2026-07-22)

• Primary citation: Chen, P.,Strunk, U.,Arutyunova, E.,Lu, J.,Chen, S.A.,Demmon, S.,Maplethorpe, C.,Kandadai, A.S.,Shields, J.,Saffran, H.A.,Lamer, T.,Fischer, C.,Van Oers, T.J.,Turner, Z.,Leong, P.,Iyyathurai, J.,Young, H.S.,Bai, B.,Vederas, J.C.,Nieman, J.A.,Joyce, M.A.,Tyrrell, D.L.,Lemieux, M.J.; Identification of a Potent Pan-Coronaviral Main Protease Inhibitor; J.Med.Chem., 2026; DOI: 10.1021/acs.jmedchem.6c00645

Experimental method

X-RAY DIFFRACTION (2.2 Å)