Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine

Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine Descriptor: DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-5-methyl-3H-imidazo[4,5-b]pyridin-2-amine, ... Authors: Proudfoot, A.W, Bussiere, D, Lingel, A. Deposit date: 2017-10-03 Release date: 2017-12-27 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (1.564 Å) Cite: High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017

本数据集为大肠杆菌（E. coli）磷酸泛酰巯基乙胺腺苷转移酶（Phosphopantetheine Adenylyltransferase，PPAT/CoaD）与N-((1,3-二甲基-1H-吡唑-5-基)甲基)-5-甲基-1H-咪唑并[4,5-b]吡啶-2-胺结合的晶体结构。配体描述：二(羟乙基)醚（DI(HYDROXYETHYL)ETHER）、二甲基亚砜（DIMETHYL SULFOXIDE）、N-[(1,3-二甲基-1H-吡唑-5-基)甲基]-5-甲基-3H-咪唑并[4,5-b]吡啶-2-胺等。作者：Proudfoot, A.W、Bussiere, D、Lingel, A.；数据沉积日期：2017-10-03；发布日期：2017-12-27；最后修改日期：2023-10-04；实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率1.564 Å；引用文献：《通过核磁共振引导对接实现高可信度蛋白质-配体复合物建模以支持早期命中化合物优化》，刊载于《美国化学会志》（J. Am. Chem. Soc.），第139卷，2017年。