5R81

PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110

Summary for 5R81

Entry DOI	10.2210/pdb5r81/pdb
Group deposition	PanDDA analysis group deposition (G_1002135)
Descriptor	3C-like proteinase, 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, DIMETHYL SULFOXIDE, ... (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	34364.37
Authors	Fearon, D.,Powell, A.J.,Douangamath, A.,Owen, C.D.,Wild, C.,Krojer, T.,Lukacik, P.,Strain-Damerell, C.M.,Walsh, M.A.,von Delft, F. (deposition date: 2020-03-03, release date: 2020-03-11, 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 Cited by PubMed: 33028810 DOI: 10.1038/s41467-020-18709-w PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.95 Å)

Structure validation