Crystal Structure of human FABP4 in complex with 6-bromo-4-hexyl-2-oxo-1,3-dihydroquinoline-4-carboxylic acid, i.e. SMILES [C@]1(c2c(NC(=O)C1)ccc(c2)Br)(CCCCCC)C(=O)O with IC50=1.2 microM

Crystal Structure of human FABP4 in complex with 6-bromo-4-hexyl-2-oxo-1,3-dihydroquinoline-4-carboxylic acid, i.e. SMILES [C@]1(c2c(NC(=O)C1)ccc(c2)Br)(CCCCCC)C(=O)O with IC50=1.2 microM Descriptor: (4S)-6-bromo-4-hexyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxylic acid, Fatty acid-binding protein, adipocyte, ... 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 (1.12 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

本数据集为人类脂肪酸结合蛋白4（FABP4）与6-溴-4-己基-2-氧代-1,3-二氢喹啉-4-羧酸的共晶晶体结构，该配体的SMILES表达式为[C@]1(c2c(NC(=O)C1)ccc(c2)Br)(CCCCCC)C(=O)O，半抑制浓度IC50=1.2 μM。描述符：(4S)-6-溴-4-己基-2-氧代-1,2,3,4-四氢喹啉-4-羧酸、脂肪细胞型脂肪酸结合蛋白（Fatty acid-binding protein, adipocyte）……。作者：Ehler, A、Benz, J、Obst, U、Hofheinz, W、Rudolph, M.G.。存储日期：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1.12 Å）。引用文献：《脂肪酸结合蛋白结构高分辨率数据集 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。