5R8T

PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease screened against DSI poised (Enamine), Fraglites and Peplites (Newcastle university), Mini Frags (Astex), York 3D (York university), electrophile cysteine covalent (Weizman institute) fragment libraries

Summary for 5R8T

• Entry DOI: 10.2210/pdb5r8t/pdb
• Group deposition: PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease fragment screening (G_1002144)
• Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE (3 entities in total)
• Functional Keywords: sgc - diamond i04-1 fragment screening, pandda, xchemexplorer, hydrolase
• Biological source: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• Total number of polymer chains: 1
• Total formula weight: 34059.95

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: 2020-03-03, release date: 2020-04-01, Last modification date: 2024-03-06)

• Primary citation: 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.; PanDDA analysis group deposition of ground-state model of SARS-CoV-2 main protease fragment screening; To Be Published,

Experimental method

X-RAY DIFFRACTION (1.27 Å)