3NUS

phosphoinositide-dependent kinase-1 (PDK1) with fragment8

3NUS の概要

• エントリーDOI: 10.2210/pdb3nus/pdb
• 関連するPDBエントリー: 3NUN 3NUU 3NUY
• 分子名称: phosphoinositide-dependent kinase-1, GLYCEROL, 1H-indazol-3-amine, ... (5 entities in total)
• 機能のキーワード: kinase domain, transferase
• 由来する生物種: Homo sapiens (human)
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 33946.86

構造登録者

Campobasso, N.,Ward, P. (登録日: 2010-07-07, 公開日: 2011-05-25, 最終更新日: 2024-11-20)

主引用文献

Medina, J.R.,Blackledge, C.W.,Heerding, D.A.,Campobasso, N.,Ward, P.,Briand, J.,Wright, L.,Axten, J.M.
Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.
ACS Med Chem Lett, 1:439-442, 2010

PubMed Abstract: Fragment screening of phosphoinositide-dependent kinase-1 (PDK1) in a biochemical kinase assay afforded hits that were characterized and prioritized based on ligand efficiency and binding interactions with PDK1 as determined by NMR. Subsequent crystallography and follow-up screening led to the discovery of aminoindazole 19, a potent leadlike PDK1 inhibitor with high ligand efficiency. Well-defined structure-activity relationships and protein crystallography provide a basis for further elaboration and optimization of 19 as a PDK1 inhibitor.

PubMed: 24900229
DOI: 10.1021/ml100136n

実験手法

X-RAY DIFFRACTION (2.75 Å)