Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid, i.e. SMILES c1(c(c2c(nc1C)ccc(c2)Cl)c1ccccc1)C(=O)O with IC50=0.275 microM

Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid, i.e. SMILES c1(c(c2c(nc1C)ccc(c2)Cl)c1ccccc1)C(=O)O with IC50=0.275 microM Descriptor: 6-chloranyl-2-methyl-4-phenyl-quinoline-3-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... Authors: Ehler, A, Benz, J, Obst, U, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.16 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（FABP4）结合位点突变为脂肪酸结合蛋白3（FABP3）的晶体结构，与6-氯-2-甲基-4-苯基喹啉-3-羧酸形成复合物。该配体的SMILES表达式为c1(c(c2c(nc1C)ccc(c2)Cl)c1ccccc1)C(=O)O，其半抑制浓度（IC₅₀）为0.275 微摩尔。
配体描述：6-氯-2-甲基-4-苯基喹啉-3-羧酸、二甲基亚砜、脂肪酸结合蛋白……
作者：Ehler, A、Benz, J、Obst, U、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
测试方法：X射线衍射（分辨率1.16 埃）
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。