5S18
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-321461
Summary for 5S18
Entry DOI | 10.2210/pdb5s18/pdb |
Group deposition | PanDDA analysis group deposition (G_1002176) |
Descriptor | Non-structural protein 3, 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine, DIMETHYL SULFOXIDE, ... (4 entities in total) |
Functional Keywords | sgc - diamond i04-1 fragment screening, pandda, xchemexplorer, sars-cov-2 nsp3 macrodomain, viral protein |
Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) |
Total number of polymer chains | 2 |
Total formula weight | 36634.94 |
Authors | Fearon, D.,Schuller, M.,Rangel, V.L.,Douangamath, A.,Rack, J.G.M.,Zhu, K.,Aimon, A.,Brandao-Neto, J.,Dias, A.,Dunnet, L.,Gorrie-Stone, T.J.,Powell, A.J.,Krojer, T.,Skyner, R.,Thompson, W.,Ahel, I.,von Delft, F. (deposition date: 2020-11-02, release date: 2021-01-13, Last modification date: 2024-05-22) |
Primary citation | Schuller, M.,Correy, G.J.,Gahbauer, S.,Fearon, D.,Wu, T.,Diaz, R.E.,Young, I.D.,Carvalho Martins, L.,Smith, D.H.,Schulze-Gahmen, U.,Owens, T.W.,Deshpande, I.,Merz, G.E.,Thwin, A.C.,Biel, J.T.,Peters, J.K.,Moritz, M.,Herrera, N.,Kratochvil, H.T.,Aimon, A.,Bennett, J.M.,Brandao Neto, J.,Cohen, A.E.,Dias, A.,Douangamath, A.,Dunnett, L.,Fedorov, O.,Ferla, M.P.,Fuchs, M.R.,Gorrie-Stone, T.J.,Holton, J.M.,Johnson, M.G.,Krojer, T.,Meigs, G.,Powell, A.J.,Rack, J.G.M.,Rangel, V.L.,Russi, S.,Skyner, R.E.,Smith, C.A.,Soares, A.S.,Wierman, J.L.,Zhu, K.,O'Brien, P.,Jura, N.,Ashworth, A.,Irwin, J.J.,Thompson, M.C.,Gestwicki, J.E.,von Delft, F.,Shoichet, B.K.,Fraser, J.S.,Ahel, I. Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7:-, 2021 Cited by PubMed: 33853786DOI: 10.1126/sciadv.abf8711 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.13 Å) |
Structure validation
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