3OMO

Fragment-Based Design of novel Estrogen Receptor Ligands

3OMO の概要

• エントリーDOI: 10.2210/pdb3omo/pdb
• 関連するPDBエントリー: 3OLM 3OLS 3OMP 3OMQ
• 分子名称: Estrogen receptor beta, Nuclear receptor coactivator 1, 2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol, ... (4 entities in total)
• 機能のキーワード: steroid binding, protein binding
• 由来する生物種: Homo sapiens (human); 詳細
• 細胞内の位置: Nucleus: Q92731; Nucleus (By similarity): Q15788
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 59177.75

構造登録者

Moecklinghoff, S.,van Otterlo, W.A.,Rose, R.,Fuchs, S.,Dominguez Seoane, M.,Waldmann, H.,Ottmann, C.,Brunsveld, L. (登録日: 2010-08-27, 公開日: 2011-03-16, 最終更新日: 2024-02-21)

主引用文献

van Otterlo, W.A.,Rose, R.,Fuchs, S.,Zimmermann, T.J.,Dominguez Seoane, M.,Waldmann, H.,Ottmann, C.,Brunsveld, L.
Design and Evaluation of Fragment-Like Estrogen Receptor Tetrahydroisoquinoline Ligands from a Scaffold-Detection Approach.
J.Med.Chem., 54:2005-2011, 2011

PubMed Abstract: A library of small tetrahydroisoquinoline ligands, previously identified via structure- and chemistry-based hierarchical organization of library scaffolds in tree-like arrangements, has been generated as novel estrogen receptor agonistic fragments via traditional medicinal chemistry exploration. The approach described has allowed for the rapid evaluation of a structure-activity relationship of the ligands concerning estrogen receptor affinity and estrogen receptor β subtype selectivity. The structural biological insights obtained from the fragments aid the understanding of larger analogues and constitute attractive starting points for further optimization.

PubMed: 21381753
DOI: 10.1021/jm1011116

実験手法

X-RAY DIFFRACTION (2.21 Å)