9R5D

Crystal structure of human protein kinase CK2 catalytic subunit (isoenzyme ck2alpha'; CSNK2A2 gene product) in complex with 4,6-dibromo-5,7-difluoro-1H-1,2,3-benzotriazole

これはPDB形式変換不可エントリーです。

9R5D の概要

• エントリーDOI: 10.2210/pdb9r5d/pdb
• 分子名称: Casein kinase II subunit alpha', 1,2-ETHANEDIOL, 4,6-bis(bromanyl)-5,7-bis(fluoranyl)-1~{H}-benzotriazole, ... (4 entities in total)
• 機能のキーワード: human protein kinase ck2, human casein kinase 2, isoenzyme ck2alpha', csnk2a2, 4, 6-dibromo-5, 7-difluoro-1h-1, 2, 3-benzotriazole, 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: 43503.10

構造登録者

Kasperowicz, S.,Werner, C.,Podsiadla-Bialoskorska, M.,Szolajska, E.,Lindenblatt, D.,Niefind, K.,Poznanski, J.,Winiewska-Szajewska, M. (登録日: 2025-05-08, 公開日: 2026-01-14)

主引用文献

Kasperowicz, S.,Werner, C.,Podsiadla-Bialoskorska, M.,Szolajska, E.,Maciejewska, A.M.,Lindenblatt, D.,Niefind, K.,Poznanski, J.,Winiewska-Szajewska, M.
Novel fluoro-brominated benzotriazoles as potential CK2 inhibitors. How does fluorination affect the properties of benzotriazoles?
Bioorg.Chem., 169:109446-109446, 2025

PubMed Abstract: Incorporating fluorine into ligand structures is one of the most common and widely used modifications in modern drug design and pharmacology. Substitution with this small electronegative atom alters physicochemical and pharmacological properties, including standard ADME (Absorption, Distribution, Metabolism, and Excretion) parameters, thereby modulating the activity. In this analysis, we explore these effects using a well-studied model of the catalytic domain of human protein kinase CK2 (hCK2α) and halogenated derivatives of 1-H-benzotriazole (Bt). Replacing hydrogen atoms with fluorine alters ligands' inhibitory activity and physicochemical properties, making some more suitable for therapeutic applications. Among the compounds analyzed, 5,6-dibromo-4,7-difluoro-1H-benzotriazole (FBBF) was identified as a promising lead for the further development of CK2 inhibitors.

PubMed: 41461124
DOI: 10.1016/j.bioorg.2025.109446

実験手法

X-RAY DIFFRACTION (1.02 Å)