Crystal Structure of human FABP4 in complex with 8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione, i.e. SMILES [C@@]12(C(=O)NC(=O)S1)CO[C@@H](OC2)c1cc(ccc1)Br with IC50=2.3 microM

Crystal Structure of human FABP4 in complex with 8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione, i.e. SMILES [C@@]12(C(=O)NC(=O)S1)CO[C@@H](OC2)c1cc(ccc1)Br with IC50=2.3 microM Descriptor: (5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione, DIMETHYL SULFOXIDE, FORMIC ACID, ... Authors: Ehler, A, Benz, J, Obst, U, Kumagai, Y, 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

人源脂肪酸结合蛋白4（human FABP4）与8-(3-溴苯基)-7,9-二氧杂-1-硫杂-3-氮杂螺[4.5]癸烷-2,4-二酮（即SMILES表达式为[C@@]12(C(=O)NC(=O)S1)CO[C@@H](OC2)c1cc(ccc1)Br，半数抑制浓度（IC50）为2.3 microM）的晶体结构
配体描述符：(5S,8S)-8-(3-溴苯基)-7,9-二氧杂-1-硫杂-3-氮杂螺[4.5]癸烷-2,4-二酮、二甲基亚砜、甲酸……
作者：Ehler, A、Benz, J、Obst, U、Kumagai, Y、Rudolph, M.G.
沉积日期：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》，发表于《Acta Crystallogr D Struct Biol》（《晶体学报D：结构生物学》），第81卷，2025年