2Q70

Estrogen receptor alpha ligand-binding domain complxed to a benzopyran ligand

2Q70 の概要

• エントリーDOI: 10.2210/pdb2q70/pdb
• 関連するPDBエントリー: 2I0J 2POG
• 分子名称: Estrogen receptor, (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL (3 entities in total)
• 機能のキーワード: transcription factor, estrogen receptor, transcription
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Isoform 1: Nucleus. Isoform 3: Nucleus: P03372
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 57230.97

構造登録者

Wang, Y. (登録日: 2007-06-05, 公開日: 2007-08-07, 最終更新日: 2024-02-21)

主引用文献

Richardson, T.I.,Dodge, J.A.,Durst, G.L.,Pfeifer, L.A.,Shah, J.,Wang, Y.,Durbin, J.D.,Krishnan, V.,Norman, B.H.
Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification.
Bioorg.Med.Chem.Lett., 17:4824-4828, 2007

PubMed Abstract: Benzopyrans are selective estrogen receptor (ER) beta agonists (SERBAs), which bind the ER subtypes alpha and beta in opposite orientations. Here we describe the syntheses of cyclopentanone and cyclohexanone intermediates for SAR studies of the C-ring on the benzopyran scaffold. Modification of the C-ring disrupts binding to ERalpha, thus improving ERbeta selectivity up to 100-fold. X-ray cocrystal structures confirm previously observed binding modes.

PubMed: 17614275
DOI: 10.1016/j.bmcl.2007.06.052

実験手法

X-RAY DIFFRACTION (1.95 Å)