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5RUN

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000194295

Summary for 5RUN
Entry DOI10.2210/pdb5run/pdb
Group depositionPanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain fragment screen (G_1002171)
DescriptorNon-structural protein 3, 3-(1H-benzimidazol-1-yl)propanoic acid (3 entities in total)
Functional Keywordsmacrodomain, adp-ribose, sars-cov-2, viral protein, hydrolase
Biological sourceSevere acute respiratory syndrome coronavirus 2 (2019-nCoV)
Total number of polymer chains2
Total formula weight36547.73
Authors
Correy, G.J.,Young, I.D.,Thompson, M.C.,Fraser, J.S. (deposition date: 2020-09-28, release date: 2020-12-16, Last modification date: 2022-05-25)
Primary citationSchuller, M.,Correy, G.J.,Gahbauer, S.,Fearon, D.,Wu, T.,Diaz, R.E.,Young, I.D.,Carvalho Martins, L.,Smith, D.H.,Schulze-Gahmen, U.,Owens, T.W.,Deshpande, I.,Merz, G.E.,Thwin, A.C.,Biel, J.T.,Peters, J.K.,Moritz, M.,Herrera, N.,Kratochvil, H.T.,Aimon, A.,Bennett, J.M.,Brandao Neto, J.,Cohen, A.E.,Dias, A.,Douangamath, A.,Dunnett, L.,Fedorov, O.,Ferla, M.P.,Fuchs, M.R.,Gorrie-Stone, T.J.,Holton, J.M.,Johnson, M.G.,Krojer, T.,Meigs, G.,Powell, A.J.,Rack, J.G.M.,Rangel, V.L.,Russi, S.,Skyner, R.E.,Smith, C.A.,Soares, A.S.,Wierman, J.L.,Zhu, K.,O'Brien, P.,Jura, N.,Ashworth, A.,Irwin, J.J.,Thompson, M.C.,Gestwicki, J.E.,von Delft, F.,Shoichet, B.K.,Fraser, J.S.,Ahel, I.
Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7:-, 2021
Cited by
PubMed: 33853786
DOI: 10.1126/sciadv.abf8711
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1 Å)
Structure validation

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