PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers

PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with Z5281440906 - (R,S) and (S,R) isomers Descriptor: (1R,2S)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid, (1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-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分析组提交数据集——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）宏结构域与Z5281440906的(R,S)及(S,R)异构体复合物的晶体结构。描述内容：(1R,2S)-2-[(7-氟-9H-嘧啶并[4,5-b]吲哚-4-基)氨基]环己烷-1-羧酸、(1S,2R)-2-[(7-氟-9H-嘧啶并[4,5-b]吲哚-4-基)氨基]环己烷-1-羧酸。作者：Correy G.J.、Fraser J.S.。提交日期：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（X-RAY DIFFRACTION，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》，发表于《美国国家科学院院刊》（Proc.Natl.Acad.Sci.USA）2023年，第120卷。