PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5010894388 - (R,R) and (S,S) isomers Descriptor: (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, (1S,2S)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 Authors: Correy, G.J, Fraser, J.S. Deposit date: 2022-06-09 Release date: 2022-07-06 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.05 Å) Cite: Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 120, 2023

PanDDA分析组存档——严重急性呼吸综合征冠状病毒2型（SARS-CoV-2）非结构蛋白3（Non-structural protein 3，Nsp3）宏结构域（macrodomain）与Z5010894388的(R,R)及(S,S)异构体复合物的晶体结构。配体描述符：(1R,2R)-4-羟基-1-({5-[(四氢-2H-吡喃-4-基)氨基]吡嗪-2-羰基}氨基)-2,3-二氢-1H-茚-2-羧酸、(1S,2S)-4-羟基-1-({5-[(四氢-2H-吡喃-4-基)氨基]吡嗪-2-羰基}氨基)-2,3-二氢-1H-茚-2-羧酸。作者：Correy, G.J.、Fraser, J.S.。存档日期：2022-06-09，发布日期：2022-07-06，最后修改日期：2023-09-20。实验方法：X射线衍射（分辨率1.05埃）。引用文献：《迭代计算设计与晶体筛选鉴定靶向SARS-CoV-2 Nsp3宏结构域的强效抑制剂》，刊载于《美国国家科学院院刊（Proc. Natl. Acad. Sci. USA）》，2023年，第120卷。