Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole

Crystal structure of Trypanothione Reductase from Trypanosoma brucei in complex with inhibitor (+)-5-{5-[1-(Pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1-{[(2S)-pyrrolidin-2-yl]methyl}-1H-indole, 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: 2024-10-16 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

本数据集为布氏锥虫（Trypanosoma brucei）来源的锥虫硫酮还原酶（Trypanothione Reductase）与抑制剂(+)-5-{5-[1-(1-吡咯烷基)环己基]-1,3-噻唑-2-基}-1-{[(2S)-2-吡咯烷基]甲基}-1H-吲哚形成复合物的晶体结构。组成成分：4-(2-羟乙基)-1-哌嗪乙磺酸（4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid）、5-{5-[1-(1-吡咯烷基)环己基]-1,3-噻唑-2-基}-1-{[(2S)-2-吡咯烷基]甲基}-1H-吲哚、黄素腺嘌呤二核苷酸（Flavin Adenine Dinucleotide，FAD）等。作者：Halgas O、De Gasparo R、Harangozo D、Krauth-Siegel R.L.、Diederich F、Pai E.F.。存库日期：2019年3月28日；发布日期：2019年7月31日；最后修改日期：2024年10月16日。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率2.1埃。引用文献：《靶向大尺寸活性位点：基于结构设计布氏锥虫锥虫硫酮还原酶纳摩尔级抑制剂》，发表于Chemistry 25卷，2019年。