Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.0609504 microM

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.0609504 microM Descriptor: (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, 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 (1.45 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结合位点的晶体结构，与配体6-环戊基-N,5-二甲基-4-苯基-N-异丙基-3-(1H-四唑-5-基)吡啶-2-胺结合，该配体的简化分子线性输入规范（SMILES）为c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C，半数抑制浓度（IC50）为0.0609504 μM。
描述符：(3P)-6-环戊基-N,5-二甲基-4-苯基-N-(异丙基)-3-(1H-四唑-5-基)吡啶-2-胺、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.
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（X-RAY DIFFRACTION，分辨率1.45 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，第81卷，2025年