7NEO
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15
This is a non-PDB format compatible entry.
Summary for 7NEO
Entry DOI | 10.2210/pdb7neo/pdb |
Descriptor | 3C-like proteinase nsp5, 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, DIMETHYL SULFOXIDE, ... (4 entities in total) |
Functional Keywords | inhibitor, complex, protease, viral protein |
Biological source | Severe acute respiratory syndrome coronavirus 2 |
Total number of polymer chains | 2 |
Total formula weight | 68776.63 |
Authors | Talibov, V.O. (deposition date: 2021-02-04, 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: 35142215DOI: 10.1021/jacs.1c08402 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.64 Å) |
Structure validation
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