4GRB

Casein kinase 2 (CK2) bound to inhibitor

4GRB の概要

• エントリーDOI: 10.2210/pdb4grb/pdb
• 関連するPDBエントリー: 3U4U
• 分子名称: Casein kinase II subunit alpha, CHLORIDE ION, 5-(2-{[4-(dimethylcarbamoyl)phenyl]amino}-4-methoxypyrimidin-5-yl)thiophene-3-carboxylic acid, ... (4 entities in total)
• 機能のキーワード: kinase, protein kinase, cytosol, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• 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: 40312.39

構造登録者

Larsen, N.A.,Dowling, J.E.,Ferguson, A.D. (登録日: 2012-08-24, 公開日: 2013-08-28, 最終更新日: 2024-02-28)

主引用文献

Dowling, J.E.,Alimzhanov, M.,Bao, L.,Block, M.H.,Chuaqui, C.,Cooke, E.L.,Denz, C.R.,Hird, A.,Huang, S.,Larsen, N.A.,Peng, B.,Pontz, T.W.,Rivard-Costa, C.,Saeh, J.C.,Thakur, K.,Ye, Q.,Zhang, T.,Lyne, P.D.
Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo.
ACS Med Chem Lett, 4:800-805, 2013

PubMed Abstract: In this letter, we describe the design, synthesis, and structure-activity relationship of 5-anilinopyrazolo[1,5-a]pyrimidine inhibitors of CK2 kinase. Property-based optimization of early leads using the 7-oxetan-3-yl amino group led to a series of matched molecular pairs with lower lipophilicity, decreased affinity for human plasma proteins, and reduced binding to the hERG ion channel. Agents in this study were shown to modulate pAKT(S129), a direct substrate of CK2, in vitro and in vivo, and exhibited tumor growth inhibition when administered orally in a murine DLD-1 xenograft.

PubMed: 24900749
DOI: 10.1021/ml400197u

実験手法

X-RAY DIFFRACTION (2.15 Å)