Crystal Structure of human FABP4 with binding site mutated to FABP5 in complex with 5-methylsulfanyl-2-[(4-phenylmethoxy-1H-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol, i.e. SMILES n1c(c(cnc1SCC1=NNc2c1c(OCc1ccccc1)ccc2)SC)O with IC50=0.372 microM

Crystal Structure of human FABP4 with binding site mutated to FABP5 in complex with 5-methylsulfanyl-2-[(4-phenylmethoxy-1H-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol, i.e. SMILES n1c(c(cnc1SCC1=NNc2c1c(OCc1ccccc1)ccc2)SC)O with IC50=0.372 microM Descriptor: 1,2-ETHANEDIOL, 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol, DIMETHYL SULFOXIDE, ... Authors: Ehler, A, Benz, J, Obst, U, Lubbers, T, 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

人源脂肪酸结合蛋白4（fatty acid-binding protein 4，FABP4）结合位点突变为FABP5后，与5-甲硫基-2-[(4-苯甲氧基-1H-吲唑-3-基)甲硫基]嘧啶-4-醇（即简化分子线性输入规范（Simplified Molecular Input Line Entry System，SMILES）编码为n1c(c(cnc1SCC1=NNc2c1c(OCc1ccccc1)ccc2)SC)O的化合物，半数抑制浓度（IC50）=0.372 微摩尔（μM））形成复合物的晶体结构。
表征参数：1,2-乙二醇、2-({[4-(苄氧基)-1H-吲唑-3-基]甲基}硫基)-5-(甲硫基)嘧啶-4-醇、二甲基亚砜等。
作者：Ehler, A、Benz, J、Obst, U、Lubbers, T、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：《脂肪酸结合蛋白晶体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。