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5RL4

PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124)

Summary for 5RL4
Entry DOI10.2210/pdb5rl4/pdb
Group depositionPanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors (G_1002163)
Descriptor3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide, ... (4 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 formula weight34491.54
Authors
Primary citationFearon, D.,Owen, C.D.,Douangamath, A.,Lukacik, P.,Powell, A.J.,Strain-Damerell, C.M.,Zaidman, D.,Krojer, T.,Gehrtz, P.,Wild, C.,Aimon, A.,Brandao-Neto, J.,Carbery, A.,Dunnett, L.,Gorrie-Stone, T.J.,Skyner, R.,London, N.,Walsh, M.A.,von Delft, F.
PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
To Be Published,
Experimental method
X-RAY DIFFRACTION (1.53 Å)
Structure validation

217705

PDB entries from 2024-03-27

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