5R7Y

PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795

Summary for 5R7Y

Group depositionPanDDA analysis group deposition (G_1002135)
Descriptor3C-like proteinase, N-(2-phenylethyl)methanesulfonamide, DIMETHYL SULFOXIDE, ... (5 entities in total)
Functional Keywordssgc - diamond i04-1 fragment screening, pandda, xchemexplorer, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological sourceSevere acute respiratory syndrome coronavirus 2 (2019-nCoV)
Total number of polymer chains1
Total molecular weight34372.8
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: 2020-05-06)
Primary citation
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.
PanDDA analysis of COVID-19 main protease against the DSI-poised Fragment Library
To Be Published,
Experimental method
X-RAY DIFFRACTION (1.65 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliers 0.2607 0.3% 0.8%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation reportDownload
170172
PDB entries from 2020-10-21