5SS4

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINCns000000RJoU

Summary for 5SS4

Entry DOI	10.2210/pdb5ss4/pdb
Group deposition	PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screen (G_1002239)
Descriptor	Non-structural protein 3, (3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid (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	36684.89
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: 36598939 DOI: 10.1073/pnas.2212931120 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.15 Å)

Structure validation