4V0I

Water Network Determines Selectivity for a Series of Pyrimidone Indoline Amide PI3KBeta Inhibitors over PI3K-Delta

4V0I の概要

• エントリーDOI: 10.2210/pdb4v0i/pdb
• 分子名称: PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT DELTA ISOFORM, 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE (3 entities in total)
• 機能のキーワード: transferase, pi3k, kinase selectivity
• 由来する生物種: MUS MUSCULUS (HOUSE MOUSE)
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 216356.13

構造登録者

Robinson, D.,Bertrand, T.,Carry, J.C.,Halley, F.,Karlsson, A.,Mathieu, M.,Minoux, H.,Perrin, M.A.,Robert, B.,Schio, L.,Sherman, W. (登録日: 2014-09-16, 公開日: 2015-09-30, 最終更新日: 2024-01-10)

• 主引用文献: Robinson, D.,Bertrand, T.,Carry, J.,Halley, F.,Karlsson, A.,Mathieu, M.,Minoux, H.,Perrin, M.,Robert, B.,Schio, L.,Sherman, W.; Differential Water Thermodynamics Determine Pi3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications.; J.Chem.Inf.Model., 56:886-, 2016; PubMed: 27144736; DOI: 10.1021/ACS.JCIM.5B00641

実験手法

X-RAY DIFFRACTION (2.54 Å)