Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24)

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 24) Descriptor: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A Authors: Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. Deposit date: 2020-05-22 Release date: 2020-06-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.51 Å) Cite: Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020

本数据集为结合一系列酰环类与大环类抑制剂的人类亲环蛋白A（human cyclophilin A）：所结合的抑制剂为(2R,5S,11S,14S,18E)-2,11,17,17-四甲基-14-异丙基-3-氧杂-9,12,15,26,29-五氮杂四环[18.5.3.1~5,9~.0~23,27~]二十九碳-1(25),18,20(28),21,23,26-六烯-4,10,13,16-四酮（化合物24）。
描述项：(2R,5S,11S,14S,18E)-2,11,17,17-四甲基-14-异丙基-3-氧杂-9,12,15,26,29-五氮杂四环[18.5.3.1~5,9~.0~23,27~]二十九碳-1(25),18,20(28),21,23,26-六烯-4,10,13,16-四酮、肽基脯氨酰顺反异构酶A（Peptidyl-prolyl cis-trans isomerase A）。
作者：Appleby, T.C.、Paulsen, J.L.、Schmitz, U.、Shivakumar, D.
提交日期：2020-05-22
发布日期：2020-06-24
最后修改日期：2023-10-18
实验方法：X射线衍射（X-RAY DIFFRACTION，分辨率1.51 Å）
引用文献：《用于大环合成优先级筛选的自由能计算评估》（Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis），《Journal of Chemical Information and Modeling》（J.Chem.Inf.Model.），2020年，第60卷。