Crystal Structure of human FABP4 in complex with 2-chloro-4,6-bis(trifluoromethylsulfanyl)phenol, i.e. SMILES C(Sc1c(c(cc(c1)SC(F)(F)F)Cl)O)(F)(F)F with IC50=0.086 microM

Crystal Structure of human FABP4 in complex with 2-chloro-4,6-bis(trifluoromethylsulfanyl)phenol, i.e. SMILES C(Sc1c(c(cc(c1)SC(F)(F)F)Cl)O)(F)(F)F with IC50=0.086 microM Descriptor: 2-chloro-4,6-bis[(trifluoromethyl)sulfanyl]phenol, CHLORIDE ION, FORMIC ACID, ... Authors: Ehler, A, Benz, J, Obst, U, Steudler, Y, 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

人脂肪酸结合蛋白4（human FABP4）与2-氯-4,6-双(三氟甲基硫基)苯酚形成复合物的晶体结构，即该配体的简化分子线性输入规范（SMILES）为C(Sc1c(c(cc(c1)SC(F)(F)F)Cl)O)(F)(F)F，半最大抑制浓度（IC50）为0.086 微摩尔。结构描述项：2-氯-4,6-双[(三氟甲基)硫基]苯酚、氯离子、甲酸……。作者：Ehler, A、Benz, J、Obst, U、Steudler, Y、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1.12 Å）。引用文献：《脂肪酸结合蛋白结构高分辨率数据集 第三部分：错误配体的意外高出现率》，《Acta Crystallogr D Struct Biol》，2025年，第81卷。