Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES N(C(=O)C1=C(CCCC1)C(=O)O)C1=C(C2=NC(=CS2)C)C2=C(S1)CC(CC2)(F)F with IC50=0.0587459 microM

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES N(C(=O)C1=C(CCCC1)C(=O)O)C1=C(C2=NC(=CS2)C)C2=C(S1)CC(CC2)(F)F with IC50=0.0587459 microM Descriptor: 2-{[(3M)-6,6-difluoro-3-(4-methyl-1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid, Fatty acid-binding protein, adipocyte Authors: Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.47 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

人类脂肪酸结合蛋白4（FABP4）结合位点突变为FABP5结合位点后，与2-[[6,6-二氟-3-(4-甲基-1,3-噻唑-2-基)-5,7-二氢-4H-1-苯并噻吩-2-基]氨基甲酰基]环己烯-1-羧酸形成复合物的晶体结构。该配体的简化分子线性输入规范（SMILES）为N(C(=O)C1=C(CCCC1)C(=O)O)C1=C(C2=NC(=CS2)C)C2=C(S1)CC(CC2)(F)F，其半最大效应浓度（IC50）为0.0587459 微摩尔（μM）。描述符：2-{[(3M)-6,6-二氟-3-(4-甲基-1,3-噻唑-2-基)-4,5,6,7-四氢-1-苯并噻吩-2-基]氨基甲酰基}环己-1-烯-1-羧酸、脂肪细胞型脂肪酸结合蛋白（Fatty acid-binding protein, adipocyte）。作者：Ehler, A、Benz, J、Obst, U、Richter, H、Rudolph, M.G.。存档日期：2023年4月27日；发布日期：2023年6月14日；最后修改日期：2025年8月13日。实验方法：X射线衍射（X-RAY DIFFRACTION），分辨率为1.47埃（Å）。引用文献：《脂肪酸结合蛋白结构的高分辨率数据集。III. 错误配体的意外高出现率》，发表于《Acta Crystallogr D Struct Biol》2025年第81卷。