3OKI

Crystal structure of human FXR in complex with (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide

3OKI の概要

• エントリーDOI: 10.2210/pdb3oki/pdb
• 関連するPDBエントリー: 3OKH 3OLF 3OMK 3OMM 3OOF 3OOK
• 分子名称: Bile acid receptor, peptide of Nuclear receptor coactivator 1, (2S)-2-[2-(4-chlorophenyl)-1H-benzimidazol-1-yl]-N,2-dicyclohexylethanamide, ... (4 entities in total)
• 機能のキーワード: nuclear receptor, cholesterol, bile acid, dna-binding, nucleus, receptor, transcription, ligand binding domain transcription regulation, coactivator, fxr alternative splicing, hormone receptor
• 由来する生物種: Homo sapiens (human); 詳細
• 細胞内の位置: Nucleus (Probable): Q96RI1; Nucleus (By similarity): Q15788
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 58680.46

構造登録者

Rudolph, M.G. (登録日: 2010-08-25, 公開日: 2010-12-29, 最終更新日: 2024-04-03)

主引用文献

Richter, H.G.F.,Benson, G.M.,Blum, D.,Chaput, E.,Feng, S.,Gardes, C.,Grether, U.,Hartman, P.,Kuhn, B.,Martin, R.E.,Plancher, J.-M.,Rudolph, M.G.,Schuler, F.,Taylor, S.,Bleicher, K.H.
Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes
Bioorg.Med.Chem.Lett., 21:191-194, 2010

PubMed Abstract: Herein we describe the synthesis and structure activity relationship of a new class of FXR agonists identified from a high-throughput screening campaign. Further optimization of the original hits led to molecules that were highly active in an LDL-receptor KO model for dyslipidemia. The most promising candidate is discussed in more detail.

PubMed: 21134747
DOI: 10.1016/j.bmcl.2010.11.039

実験手法

X-RAY DIFFRACTION (2 Å)