Crystal Structure of human FABP4 in complex with 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol, i.e. SMILES c1(CSc2nc(cnn2)O)cc(c(cc1)Cl)Cl with IC50=0.290 microM

Crystal Structure of human FABP4 in complex with 3-[(3,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazin-5-ol, i.e. SMILES c1(CSc2nc(cnn2)O)cc(c(cc1)Cl)Cl with IC50=0.290 microM Descriptor: 3-{[(3,4-dichlorophenyl)methyl]sulfanyl}-1,2,4-triazin-5-ol, Fatty acid-binding protein, adipocyte, ... Authors: Ehler, A, Benz, J, Obst, U, Montavon, M, Rudolph, M.G. Deposit date: 2023-04-27 Release date: 2023-06-14 Last modified: 2025-08-13 Method: X-RAY DIFFRACTION (1.12 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FABP4与3-[(3,4-二氯苯基)甲硫基]-1,2,4-三嗪-5-醇（即SMILES表达式为c1(CSc2nc(cnn2)O)cc(c(cc1)Cl)Cl）形成复合物的晶体结构，其半数抑制浓度(IC50)=0.290 μM。描述符：3-{[(3,4-二氯苯基)甲基]硫基}-1,2,4-三嗪-5-醇、脂肪细胞型脂肪酸结合蛋白（Fatty acid-binding protein, adipocyte）等。作者：Ehler, A、Benz, J、Obst, U、Montavon, M、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（分辨率1.12 Å）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《晶体学报D辑：结构生物学》（Acta Crystallogr D Struct Biol）2025年，第81卷。