4RG0

Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile

4RG0 の概要

• エントリーDOI: 10.2210/pdb4rg0/pdb
• 関連するPDBエントリー: 4OTR 4RFY 4RFZ
• 分子名称: Tyrosine-protein kinase BTK, 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile (3 entities in total)
• 機能のキーワード: 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: 33156.86

構造登録者

Kuglstatter, A.,Wong, A. (登録日: 2014-09-29, 公開日: 2014-12-24, 最終更新日: 2023-09-20)

• 主引用文献: Lou, Y.,Sweeney, Z.K.,Kuglstatter, A.,Davis, D.,Goldstein, D.M.,Han, X.,Hong, J.,Kocer, B.,Kondru, R.K.,Litman, R.,McIntosh, J.,Sarma, K.,Suh, J.,Taygerly, J.,Owens, T.D.; Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.; Bioorg.Med.Chem.Lett., 25:367-371, 2015; PubMed: 25466710; DOI: 10.1016/j.bmcl.2014.11.030

実験手法

X-RAY DIFFRACTION (2.5 Å)