5SRW

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z2364914118 - (S) isomer

Summary for 5SRW

• Entry DOI: 10.2210/pdb5srw/pdb
• Group deposition: PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screen (G_1002239)
• Descriptor: Non-structural protein 3, methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate (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: 36701.87

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; PubMed: 36598939; DOI: 10.1073/pnas.2212931120

Experimental method

X-RAY DIFFRACTION (1.05 Å)