7E2E

Crystal structure of the Estrogen-Related Receptor alpha (ERRalpha) ligand-binding domain (LBD) in complex with an agonist DS45500853 and a PGC-1alpha peptide

7E2E の概要

• エントリーDOI: 10.2210/pdb7e2e/pdb
• 分子名称: Steroid hormone receptor ERR1, Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, 1-[4-(3-tert-butyl-4-oxidanyl-phenoxy)phenyl]ethanone, ... (5 entities in total)
• 機能のキーワード: nuclear receptor, complex, agonist, transcription
• 由来する生物種: Homo sapiens (Human); 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 57270.97

構造登録者

Ito, S.,Shinozuka, T.,Kimura, T.,Izumi, M.,Wakabayashi, K. (登録日: 2021-02-05, 公開日: 2021-06-30, 最終更新日: 2023-11-29)

主引用文献

Shinozuka, T.,Ito, S.,Kimura, T.,Izumi, M.,Wakabayashi, K.
Discovery of a Novel Class of ERR alpha Agonists.
Acs Med.Chem.Lett., 12:817-821, 2021

PubMed Abstract: A novel class of estrogen-related receptor α (ERRα) agonists has been discovered. A structure-activity relationship study of high-throughput screening hits and led to the discovery of benzimidazole (DS20362725) and acetophenone analogue (DS45500853). The X-ray crystal structure of the ERRα ligand-binding domain in complex with and PGC-1α coactivator peptide revealed conformational changes in the ligand-binding pocket to accommodate and the key interaction between the protein and ligand. Since both analogues avoided PPARγ transcriptional activity, they can be useful tool compounds for investigating biological ERRα functions.

PubMed: 34055231
DOI: 10.1021/acsmedchemlett.1c00100

実験手法

X-RAY DIFFRACTION (2.7 Å)