5RGJ

PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)

Summary for 5RGJ

• Entry DOI: 10.2210/pdb5rgj/pdb
• Group deposition: PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen (G_1002153)
• Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, (5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane, ... (4 entities in total)
• Functional Keywords: sgc - diamond i04-1 fragment screening, pandda, xchemexplorer, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• Total number of polymer chains: 1
• Total formula weight: 34265.20

Authors

Fearon, D.,Owen, C.D.,Douangamath, A.,Lukacik, P.,Powell, A.J.,Strain-Damerell, C.M.,Resnick, E.,Krojer, T.,Gehrtz, P.,Wild, C.,Aimon, A.,Brandao-Neto, J.,Carbery, A.,Dunnett, L.,Skyner, R.,Snee, M.,London, N.,Walsh, M.A.,von Delft, F. (deposition date: 2020-04-07, release date: 2020-04-15, Last modification date: 2024-03-06)

• Primary citation: Douangamath, A.,Fearon, D.,Gehrtz, P.,Krojer, T.,Lukacik, P.,Owen, C.D.,Resnick, E.,Strain-Damerell, C.,Aimon, A.,Abranyi-Balogh, P.,Brandao-Neto, J.,Carbery, A.,Davison, G.,Dias, A.,Downes, T.D.,Dunnett, L.,Fairhead, M.,Firth, J.D.,Jones, S.P.,Keeley, A.,Keseru, G.M.,Klein, H.F.,Martin, M.P.,Noble, M.E.M.,O'Brien, P.,Powell, A.,Reddi, R.N.,Skyner, R.,Snee, M.,Waring, M.J.,Wild, C.,London, N.,von Delft, F.,Walsh, M.A.; Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.; Nat Commun, 11:5047-5047, 2020; PubMed: 33028810; DOI: 10.1038/s41467-020-18709-w

Experimental method

X-RAY DIFFRACTION (1.34 Å)