7FX9

Crystal Structure of human FABP4 in complex with 2-(3-cyanoanilino)benzoic acid

7FX9 の概要

• エントリーDOI: 10.2210/pdb7fx9/pdb
• Group deposition: To be published (G_1002264)
• 分子名称: Fatty acid-binding protein, adipocyte, 2-(3-cyanoanilino)benzoic acid, SULFATE ION, ... (6 entities in total)
• 機能のキーワード: lipid binding protein, fatty acid binding protein, cytoplasm, lipid-binding, transport, protein binding
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 15576.70

構造登録者

Ehler, A.,Benz, J.,Obst, U.,Diratsouian, J.,Rudolph, M.G. (登録日: 2023-04-27, 公開日: 2023-06-14, 最終更新日: 2025-08-13)

主引用文献

Ehler, A.,Bartelmus, C.,Benz, J.,Plitzko, I.,Rudolph, M.G.
A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81:451-464, 2025

PubMed Abstract: FABP4 has been implicated as a therapeutic target for treating diabetes and atherosclerosis. Structure-based drug design (SBDD) based on initial hits from high-throughput and fragment screens yielded 216 ligand-bound structures of human FABP3, FABP4 and FABP5 isoforms, many of which were at resolutions of better than 1.2 Å. An estimated 15% of the ligands had a different chemical composition to that expected from the starting materials or the final synthesis product, highlighting a potential problem inherent to all SBDD campaigns conducted at lower resolution. Apart from possible human error during compound registration, side reactions such as additions, eliminations, isomerizations, cyclizations and dimerizations were found that led to compounds capable of binding to FABP.

PubMed: 40748031
DOI: 10.1107/S2059798325006096

実験手法

X-RAY DIFFRACTION (1.1 Å)