7N44

Crystal structure of the SARS-CoV-2 (2019-NCoV) main protease in complex with 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (compound 13)

Summary for 7N44

• Entry DOI: 10.2210/pdb7n44/pdb
• Descriptor: 3C-like proteinase, 5-(3-{3-chloro-5-[(5-methyl-1,3-thiazol-4-yl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione (3 entities in total)
• Functional Keywords: novel coronavirus, antiviral, drug design, viral protein, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
• Total number of polymer chains: 1
• Total formula weight: 34345.51

Authors

Reilly, R.A.,Zhang, C.H.,Deshmukh, M.G.,Ippolito, J.A.,Hollander, K.,Jorgensen, W.L.,Anderson, K.S. (deposition date: 2021-06-03, release date: 2021-07-21, Last modification date: 2023-10-18)

• Primary citation: Zhang, C.H.,Spasov, K.A.,Reilly, R.A.,Hollander, K.,Stone, E.A.,Ippolito, J.A.,Liosi, M.E.,Deshmukh, M.G.,Tirado-Rives, J.,Zhang, S.,Liang, Z.,Miller, S.J.,Isaacs, F.,Lindenbach, B.D.,Anderson, K.S.,Jorgensen, W.L.; Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency.; Acs Med.Chem.Lett., 12:1325-1332, 2021; PubMed: 34408808; DOI: 10.1021/acsmedchemlett.1c00326

Experimental method

X-RAY DIFFRACTION (1.94 Å)