5SPU
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC001364774273 - (S) isomer
Summary for 5SPU
Entry DOI | 10.2210/pdb5spu/pdb |
Group deposition | PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screen (G_1002236) |
Descriptor | Non-structural protein 3, (3S)-1-(6-amino-5-methylpyridine-3-sulfonyl)piperidine-3-carboxamide (3 entities in total) |
Functional Keywords | macrodomain, adp-ribose, sars-cov-2, viral protein |
Biological source | Severe acute respiratory syndrome coronavirus 2 |
Total number of polymer chains | 2 |
Total formula weight | 36655.89 |
Authors | Correy, G.J.,Fraser, J.S. (deposition date: 2022-06-09, release date: 2022-07-13, Last modification date: 2023-09-20) |
Primary citation | Gahbauer, S.,Correy, G.J.,Schuller, M.,Ferla, M.P.,Doruk, Y.U.,Rachman, M.,Wu, T.,Diolaiti, M.,Wang, S.,Neitz, R.J.,Fearon, D.,Radchenko, D.S.,Moroz, Y.S.,Irwin, J.J.,Renslo, A.R.,Taylor, J.C.,Gestwicki, J.E.,von Delft, F.,Ashworth, A.,Ahel, I.,Shoichet, B.K.,Fraser, J.S. Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120:e2212931120-e2212931120, 2023 Cited by PubMed: 36598939DOI: 10.1073/pnas.2212931120 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.05 Å) |
Structure validation
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