Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor 3-(2-{1-[2-(Piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3- thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine Descriptor: 3-(2-{1-[2-(piperidin-4-yl)ethyl]-1H-indol-5-yl}-5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-4-yl)-N-(2,2,2-trifluoroethyl)prop-2-yn-1-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, ... Authors: Halgas, O, De Gasparo, R, Harangozo, D, Krauth-Siegel, R.L, Diederich, F, Pai, E.F. Deposit date: 2019-03-28 Release date: 2019-07-31 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Targeting a Large Active Site: Structure-Based Design of Nanomolar Inhibitors of Trypanosoma brucei Trypanothione Reductase. Chemistry, 25, 2019

布鲁氏锥虫（Trypanosoma brucei）来源的锥硫醇还原酶（Trypanothione Reductase）与抑制剂3-(2-{1-[2-(哌啶-4-基)乙基]-1H-吲哚-5-基}-5-[1-(吡咯烷-1-基)环己基]-1,3-噻唑-4-基)-N-(2,2,2-三氟乙基)丙-2-炔-1-胺结合的晶体结构。描述：该复合物包含3-(2-{1-[2-(哌啶-4-基)乙基]-1H-吲哚-5-基}-5-[1-(吡咯烷-1-基)环己基]-1,3-噻唑-4-基)-N-(2,2,2-三氟乙基)丙-2-炔-1-胺、4-(2-羟乙基)-1-哌嗪乙磺酸（4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID）以及黄素腺嘌呤二核苷酸（FLAVIN-ADENINE DINUCLEOTIDE）等组分。作者：Halgas, O、De Gasparo, R、Harangozo, D、Krauth-Siegel, R.L、Diederich, F、Pai, E.F。沉积日期：2019-03-28；发布日期：2019-07-31；最后修改日期：2024-10-09。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率2.1埃（2.1 Å）。引用文献：《靶向大活性位点：布鲁氏锥虫锥硫醇还原酶纳摩尔级抑制剂的基于结构设计》，刊载于《Chemistry》2019年第25卷。