5SQC
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers
Summary for 5SQC
Entry DOI | 10.2210/pdb5sqc/pdb |
Group deposition | PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screen (G_1002238) |
Descriptor | Non-structural protein 3, (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, ... (4 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 | 37154.36 |
Authors | Correy, G.J.,Fraser, J.S. (deposition date: 2022-06-09, release date: 2022-07-06, 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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