4TX0

The Fk1 domain of FKBP51 in complex with (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one

4TX0 の概要

• エントリーDOI: 10.2210/pdb4tx0/pdb
• 分子名称: Peptidyl-prolyl cis-trans isomerase FKBP5, (1S,5S,6R)-10-[(3,5-dichlorophenyl)sulfonyl]-5-(2-methoxyethoxy)-3-(2-methoxyethyl)-3,10-diazabicyclo[4.3.1]decan-2-one (3 entities in total)
• 機能のキーワード: fk-506 binding domain, hsp90 cochaperone, immunophiline, peptidyl-prolyl isomerase, isomerase
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm: Q13451
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 14521.49

構造登録者

Bischoff, M.,Sippel, C.,Bracher, A.,Hausch, F. (登録日: 2014-07-02, 公開日: 2014-10-15, 最終更新日: 2023-12-20)

主引用文献

Bischoff, M.,Sippel, C.,Bracher, A.,Hausch, F.
Stereoselective Construction of the 5-Hydroxy Diazabicyclo[4.3.1]decane-2-one Scaffold, a Privileged Motif for FK506-Binding Proteins.
Org.Lett., 16:5254-5257, 2014

PubMed Abstract: A stereoselective synthesis of a derivatized bicyclic [4.3.1]decane scaffold based on an acyclic precursor is described. The key steps involve a Pd-catalyzed sp(3)-sp(2) Negishi-coupling, an asymmetric Shi epoxidation, and an intramolecular epoxide opening. Representative derivatives of this novel scaffold were synthesized and found to be potent inhibitors of the psychiatric risk factor FKBP51, which bound to FKBP51 with the intended molecular binding mode.

PubMed: 25286062
DOI: 10.1021/ol5023195

実験手法

X-RAY DIFFRACTION (1.03 Å)