1SJ0

Human Estrogen Receptor Alpha Ligand-binding Domain in Complex with the Antagonist Ligand 4-D

1SJ0 の概要

• エントリーDOI: 10.2210/pdb1sj0/pdb
• 分子名称: Estrogen receptor, (2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL (3 entities in total)
• 機能のキーワード: nuclear receptor, transcription factor, er-alpha, antagonist, hormone-growth factor receptor complex, hormone/growth factor receptor
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Isoform 1: Nucleus . Isoform 3: Nucleus. Nucleus: P03372
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 28779.91

構造登録者

Kim, S.,Wu, J.Y.,Birzin, E.T.,Chan, W.,Pai, L.Y.,Yang, Y.T.,Mosley, R.T.,Fitzgerald, P.M.,Sharma, N.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L. (登録日: 2004-03-02, 公開日: 2004-04-27, 最終更新日: 2024-02-14)

主引用文献

Kim, S.,Wu, J.Y.,Birzin, E.T.,Frisch, K.,Chan, W.,Pai, L.Y.,Yang, Y.T.,Mosley, R.T.,Fitzgerald, P.M.,Sharma, N.,Dahllund, J.,Thorsell, A.G.,DiNinno, F.,Rohrer, S.P.,Schaeffer, J.M.,Hammond, M.L.
Estrogen Receptor Ligands. II. Discovery of Benzoxathiins as Potent, Selective Estrogen Receptor alpha Modulators.
J.Med.Chem., 47:2171-2175, 2004

PubMed Abstract: The discovery and synthesis of dihydrobenzoxathiins as potent, ERalpha subtype selective ligands are described. The most active analogue, 4-D, was found to be 50-fold selective in a competitive binding assay and 100-fold selective in a transactivation assay in HEK-293 cells. The alpha selectivity was postulated to lie in the interaction of the sulfur atom of the benzoxathiin ring with the two discriminating residues in the binding pocket of the receptor isoforms.

PubMed: 15084115
DOI: 10.1021/jm034243o

実験手法

X-RAY DIFFRACTION (1.9 Å)