4RFY

Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one

4RFY の概要

• エントリーDOI: 10.2210/pdb4rfy/pdb
• 関連するPDBエントリー: 4OTR 4RFZ 4RG0
• 分子名称: Tyrosine-protein kinase BTK, 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, ... (4 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: 33286.09

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 (1.7 Å)