5SP2

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000579359572 - (R) and (S) isomers

5SP2 の概要

• エントリーDOI: 10.2210/pdb5sp2/pdb
• Group deposition: PanDDA analysis group deposition of SARS-CoV-2 NSP3 macrodomain ligand screen (G_1002236)
• 分子名称: Non-structural protein 3, [(2R)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid, [(2S)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholin-2-yl]acetic acid, ... (4 entities in total)
• 機能のキーワード: macrodomain, adp-ribose, sars-cov-2, viral protein
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 36882.06

構造登録者

Correy, G.J.,Fraser, J.S. (登録日: 2022-06-09, 公開日: 2022-07-13, 最終更新日: 2023-09-20)

• 主引用文献: 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

実験手法

X-RAY DIFFRACTION (0.97 Å)