5J1V

Crystal structure of human CLK1 in complex with pyrido[3,4-g]quinazoline derivative ZW29 (compound 13)

5J1V の概要

• エントリーDOI: 10.2210/pdb5j1v/pdb
• 分子名称: Dual specificity protein kinase CLK1, pyrido[3,4-g]quinazoline-2,10-diamine, GLYCEROL, ... (4 entities in total)
• 機能のキーワード: transferase, serine/threonine-protein kinase, tyrosine-protein kinase, nucleus, inhibitor, structural genomics consortium, sgc
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Nucleus: P49759
• タンパク質・核酸の鎖数: 3
• 化学式量合計: 119562.39

構造登録者

Chaikuad, A.,Esvan, Y.J.,Zeinyeh, W.,Boibessot, T.,Nauton, L.,Thery, V.,Loaec, N.,Meijer, L.,Giraud, F.,Moreau, P.,Anizon, F.,von Delft, F.,Bountra, C.,Arrowsmith, C.H.,Edwards, A.M.,Knapp, S.,Structural Genomics Consortium (SGC) (登録日: 2016-03-29, 公開日: 2016-05-04, 最終更新日: 2024-01-10)

主引用文献

Esvan, Y.J.,Zeinyeh, W.,Boibessot, T.,Nauton, L.,Thery, V.,Knapp, S.,Chaikuad, A.,Loaec, N.,Meijer, L.,Anizon, F.,Giraud, F.,Moreau, P.
Discovery of pyrido[3,4-g]quinazoline derivatives as CMGC family protein kinase inhibitors: Design, synthesis, inhibitory potency and X-ray co-crystal structure.
Eur.J.Med.Chem., 118:170-177, 2016

PubMed Abstract: The design and synthesis of new pyrido[3,4-g]quinazoline derivatives is described as well as their protein kinase inhibitory potencies toward five CMGC family members (CDK5, CK1, GSK3, CLK1 and DYRK1A). The interest for this original tricyclic heteroaromatic scaffold as modulators of CLK1/DYRK1A activity was validated by nanomolar potencies (compounds 12 and 13). CLK1 co-crystal structures with two inhibitors revealed the binding mode of these compounds within the ATP-binding pocket.

PubMed: 27128181
DOI: 10.1016/j.ejmech.2016.04.004

実験手法

X-RAY DIFFRACTION (2.52 Å)