7O46

Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17

Summary for 7O46

Entry DOI	10.2210/pdb7o46/pdb
Descriptor	3C-like proteinase nsp5, 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione (3 entities in total)
Functional Keywords	inhibitor, complex, protease, viral protein
Biological source	Severe acute respiratory syndrome coronavirus 2
Total number of polymer chains	1
Total formula weight	34146.92
Authors	Talibov, V.O. (deposition date: 2021-04-05, release date: 2022-02-23, Last modification date: 2024-01-31)
Primary citation	Luttens, A.,Gullberg, H.,Abdurakhmanov, E.,Vo, D.D.,Akaberi, D.,Talibov, V.O.,Nekhotiaeva, N.,Vangeel, L.,De Jonghe, S.,Jochmans, D.,Krambrich, J.,Tas, A.,Lundgren, B.,Gravenfors, Y.,Craig, A.J.,Atilaw, Y.,Sandstrom, A.,Moodie, L.W.K.,Lundkvist, A.,van Hemert, M.J.,Neyts, J.,Lennerstrand, J.,Kihlberg, J.,Sandberg, K.,Danielson, U.H.,Carlsson, J. Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses. J.Am.Chem.Soc., 144:2905-2920, 2022 Cited by PubMed: 35142215 DOI: 10.1021/jacs.1c08402 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.23 Å)

Structure validation