5RL3
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-adc59df6-39 (Mpro-x3117)
Summary for 5RL3
Entry DOI | 10.2210/pdb5rl3/pdb |
Group deposition | PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors (G_1002163) |
Descriptor | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide, ... (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 | 34561.63 |
Authors | Fearon, 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. (deposition date: 2020-08-05, release date: 2020-12-02, Last modification date: 2021-07-07) |
Primary citation | Fearon, 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 (1.51 Å) |
Structure validation
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