5S2O

PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z645232558

5S2O の概要

• エントリーDOI: 10.2210/pdb5s2o/pdb
• Group deposition: PanDDA analysis group deposition (G_1002175)
• 分子名称: Non-structural protein 3, [1-(pyrimidin-2-yl)piperidin-4-yl]methanol (3 entities in total)
• 機能のキーワード: sgc - diamond i04-1 fragment screening, pandda, xchemexplorer, sars-cov-2 nsp3 macrodomain, viral protein
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 36550.78

構造登録者

Fearon, D.,Schuller, M.,Rangel, V.L.,Douangamath, A.,Rack, J.G.M.,Zhu, K.,Aimon, A.,Brandao-Neto, J.,Dias, A.,Dunnet, L.,Gorrie-Stone, T.J.,Powell, A.J.,Krojer, T.,Skyner, R.,Thompson, W.,Ahel, I.,von Delft, F. (登録日: 2020-11-02, 公開日: 2021-01-13, 最終更新日: 2024-03-06)

• 主引用文献: Schuller, 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; PubMed: 33853786; DOI: 10.1126/sciadv.abf8711

実験手法

X-RAY DIFFRACTION (1.091 Å)