Crystal Structure of human FABP4 in complex with 6-bromo-3-hexyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid, i.e. SMILES c12[C@@H]([C@@H](C(=O)Nc1ccc(c2)Br)CCCCCC)C(=O)O with IC50=1.5 microM

Crystal Structure of human FABP4 in complex with 6-bromo-3-hexyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylic acid, i.e. SMILES c12[C@@H]([C@@H](C(=O)Nc1ccc(c2)Br)CCCCCC)C(=O)O with IC50=1.5 microM Descriptor: (3S,4R)-6-bromo-3-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid, BROMIDE ION, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Hofheinz, W, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.1 Å) Cite: A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands. Acta Crystallogr D Struct Biol, 81, 2025

人类脂肪酸结合蛋白4（Fatty acid-binding protein 4, FABP4）与6-溴-3-己基-2-氧代-3,4-二氢-1H-喹啉-4-羧酸（即其简化分子线性输入规范（Simplified Molecular-Input Line-Entry System, SMILES）为c12[C@@H]([C@@H](C(=O)Nc1ccc(c2)Br)CCCCCC)C(=O)O，半数抑制浓度（Half maximal Inhibitory Concentration, IC50）为1.5 μM）的晶体结构。描述符：(3S,4R)-6-溴-3-己基-2-氧代-1,2,3,4-四氢喹啉-4-羧酸、溴离子、脂肪酸结合蛋白……作者：Ehler, A、Benz, J、Obst, U、Hofheinz, W、Rudolph, M.G. 存档日期：2023-04-27 发布日期：2023-06-14 最后修改日期：2025-08-13 实验方法：X射线衍射（分辨率1.1埃） 引用文献：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高发生率》，发表于Acta Crystallogr D Struct Biol，2025年第81卷