Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.0608835 microM

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C with IC50=0.0608835 microM Descriptor: (5M)-2-benzyl-6-tert-butyl-3-methyl-4-phenyl-5-(1H-tetrazol-5-yl)pyridine, Fatty acid-binding protein, adipocyte Authors: Ehler, A, Benz, J, Obst, U, Buettelmann, B, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.51 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

本数据集为人源脂肪酸结合蛋白4（fatty acid-binding protein 4, FABP4）结合位点突变为FABP5（fatty acid-binding protein 5）后，与配体2-苄基-6-叔丁基-3-甲基-4-苯基-5-(1H-四唑-5-基)吡啶形成的复合物的晶体结构；该配体的简化分子线性输入规范（SMILES）表达式为N1C(=NN=N1)c1c(nc(c(c1c1ccccc1)C)Cc1ccccc1)C(C)(C)C，其半数抑制浓度（IC50）为0.0608835 μM。配体与蛋白描述：(5M)-2-苄基-6-叔丁基-3-甲基-4-苯基-5-(1H-四唑-5-基)吡啶，脂肪细胞型脂肪酸结合蛋白。作者：Ehler, A、Benz, J、Obst, U、Buettelmann, B、Rudolph, M.G.。沉积日期：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1.51埃（Å）。引用文献：《脂肪酸结合蛋白结构的高分辨率数据集 Ⅲ. 错误配体的意外高发生率》，发表于《Acta Crystallogr D Struct Biol》，第81卷，2025年。