Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.14164 microM

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.14164 microM Descriptor: (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.74 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）的结合位点突变为FABP5结合位点，并与2-环戊基-4-(4-氟苯基)-6-[1-(甲氧基甲基)环戊基]-3-甲基-5-(1H-四唑-5-基)吡啶形成复合物的晶体结构，该配体的简化分子线性输入规范（Simplified Molecular Input Line Entry System, SMILES）表达式为c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C，半数抑制浓度（IC50）为0.14164 微摩尔。
描述符：(5P)-2-环戊基-4-(4-氟苯基)-6-[1-(甲氧基甲基)环戊基]-3-甲基-5-(1H-四唑-5-基)吡啶、二甲基亚砜（DIMETHYL SULFOXIDE）、脂肪酸结合蛋白……
作者：Ehler, A、Benz, J、Obst, U、Kuhne, H、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（1.74 埃）
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 Crystallographica D: Structural Biology》2025年第81卷。