3CDP

Crystal structure of PPAR-gamma LBD complexed with a partial agonist, analogue of clofibric acid

3CDP の概要

• エントリーDOI: 10.2210/pdb3cdp/pdb
• 関連するPDBエントリー: 1K74 3CDS
• 分子名称: Peroxisome proliferator-activated receptor gamma, (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid (3 entities in total)
• 機能のキーワード: bundle of alpha-helices and a small four-stranded beta-sheet, activator, diabetes mellitus, disease mutation, dna-binding, metal-binding, nucleus, obesity, phosphoprotein, receptor, transcription, transcription regulation, zinc-finger
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Nucleus: P37231
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 65338.02

構造登録者

Pochetti, G.,Montanari, R.,Mazza, F. (登録日: 2008-02-27, 公開日: 2009-01-13, 最終更新日: 2024-03-13)

主引用文献

Fracchiolla, G.,Laghezza, A.,Piemontese, L.,Parente, M.,Lavecchia, A.,Pochetti, G.,Montanari, R.,Di Giovanni, C.,Carbonara, G.,Tortorella, P.,Novellino, E.,Loiodice, F.
Synthesis, biological evaluation and molecular investigation of fluorinated peroxisome proliferator-activated receptors alpha/gamma dual agonists
Bioorg.Med.Chem., 20:2141-2151, 2012

PubMed Abstract: PPARs are transcription factors that govern lipid and glucose homeostasis and play a central role in cardiovascular disease, obesity, and diabetes. Thus, there is significant interest in developing new agonists for these receptors. Given that the introduction of fluorine generally has a profound effect on the physical and/or biological properties of the target molecule, we synthesized a series of fluorinated analogs of the previously reported compound 2, some of which turned out to be remarkable PPARα and PPARγ dual agonists. Docking experiments were also carried out to gain insight into the interactions of the most active derivatives with both receptors.

PubMed: 22341573
DOI: 10.1016/j.bmc.2012.01.025

実験手法

X-RAY DIFFRACTION (2.8 Å)