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5SP3

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000450476923 - (S,R) isomer

Summary for 5SP3
Entry DOI10.2210/pdb5sp3/pdb
Group depositionPanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screen (G_1002236)
DescriptorNon-structural protein 3, [(2S,6R)-6-methyl-4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methanol (3 entities in total)
Functional Keywordsmacrodomain, adp-ribose, sars-cov-2, viral protein
Biological sourceSevere acute respiratory syndrome coronavirus 2
Total number of polymer chains2
Total formula weight36655.87
Authors
Correy, G.J.,Fraser, J.S. (deposition date: 2022-06-09, release date: 2022-07-13, Last modification date: 2023-09-20)
Primary citationGahbauer, 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: 36598939
DOI: 10.1073/pnas.2212931120
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.01 Å)
Structure validation

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