1X7E

CRYSTAL STRUCTURE OF ESTROGEN RECEPTOR ALPHA COMPLEXED WITH WAY-244

1X7E の概要

• エントリーDOI: 10.2210/pdb1x7e/pdb
• 関連するPDBエントリー: 1U3Q 1U3R 1U3S 1U9E 1X76 1X78 1X7B 1X7D 1X7J 1X7R
• 分子名称: Estrogen receptor 1 (alpha), steroid receptor coactivator-3, [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL]ACETONITRILE, ... (4 entities in total)
• 機能のキーワード: estrogen receptor, estrogen receptor beta, er-beta, er, estrogen receptor alpha, er-alpha, estrogen, nuclear recept transcription factor, agonist, transcription
• 由来する生物種: Homo sapiens (human); 詳細
• 細胞内の位置: Isoform 1: Nucleus. Isoform 3: Nucleus: P03372
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 59818.49

構造登録者

Manas, E.S.,Unwalla, R.J.,Xu, Z.B.,Malamas, M.S.,Miller, C.P.,Harris, H.A.,Hsiao, C.,Akopian, T.,Hum, W.T.,Malakian, K.,Wolfrom, S.,Bapat, A.,Bhat, R.A.,Stahl, M.L.,Somers, W.S.,Alvarez, J.C. (登録日: 2004-08-13, 公開日: 2005-03-01, 最終更新日: 2024-04-03)

主引用文献

Manas, E.S.,Unwalla, R.J.,Xu, Z.B.,Malamas, M.S.,Miller, C.P.,Harris, H.A.,Hsiao, C.,Akopian, T.,Hum, W.T.,Malakian, K.,Wolfrom, S.,Bapat, A.,Bhat, R.A.,Stahl, M.L.,Somers, W.S.,Alvarez, J.C.
Structure-Based Design of Estrogen Receptor-Beta Selective Ligands
J.Am.Chem.Soc., 126:15106-15119, 2004

PubMed Abstract: We present the structure-based optimization of a series of estrogen receptor-beta (ERbeta) selective ligands. X-ray cocrystal structures of these ligands complexed to both ERalpha and ERbeta are described. We also discuss how molecular modeling was used to take advantage of subtle differences between the two binding cavities in order to optimize selectivity for ERbeta over ERalpha. Quantum chemical calculations are utilized to gain insight into the mechanism of selectivity enhancement. Despite only two relatively conservative residue substitutions in the ligand binding pocket, the most selective compounds have greater than 100-fold selectivity for ERbeta relative to ERalpha when measured using a competitive radioligand binding assay.

PubMed: 15548008
DOI: 10.1021/ja047633o

実験手法

X-RAY DIFFRACTION (2.8 Å)