Crystal Structure of human FABP4 in complex with (Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid, i.e. SMILES c1(c(cc(cc1)Br)Cl)NC(=O)/C=C\C(=O)O with IC50=3.4 microM

Crystal Structure of human FABP4 in complex with (Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid, i.e. SMILES c1(c(cc(cc1)Br)Cl)NC(=O)/C=C\C(=O)O with IC50=3.4 microM Descriptor: (2Z)-4-(4-bromo-2-chloroanilino)-4-oxobut-2-enoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Authors: Ehler, A, Benz, J, Obst, U, Diratsouian, J, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.05 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（FABP4）与(Z)-4-(4-溴-2-氯苯胺基)-4-氧代丁-2-烯酸结合的晶体结构，该配体的SMILES表达式为c1(c(cc(cc1)Br)Cl)NC(=O)/C=CC(=O)O，半最大效应浓度(IC50)为3.4 微摩尔。配体描述：(2Z)-4-(4-溴-2-氯苯胺基)-4-氧代丁-2-烯酸、氯离子、二甲基亚砜……作者：Ehler, A、Benz, J、Obst, U、Diratsouian, J、Rudolph, M.G. 提交日期：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1.05 Å）。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》，《Acta Crystallogr D Struct Biol》（晶体学报D辑：结构生物学），81卷，2025年。