8V8I

PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5).

8V8I の概要

• エントリーDOI: 10.2210/pdb8v8i/pdb
• 関連するPDBエントリー: 8V8H 8V8J 8V8U 8V8V
• 分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, Phosphatidylinositol 3-kinase regulatory subunit alpha, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... (6 entities in total)
• 機能のキーワード: h1047r, pi3k, pi3ka, signaling protein
• 由来する生物種: Homo sapiens (human); 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 318716.38

構造登録者

Gunn, R.J.,Lawson, J.D. (登録日: 2023-12-05, 公開日: 2024-03-20, 最終更新日: 2024-04-10)

• 主引用文献: Ketcham, J.M.,Harwood, S.J.,Aranda, R.,Aloiau, A.N.,Bobek, B.M.,Briere, D.M.,Burns, A.C.,Caddell Haatveit, K.,Calinisan, A.,Clarine, J.,Elliott, A.,Engstrom, L.D.,Gunn, R.J.,Ivetac, A.,Jones, B.,Kuehler, J.,Lawson, J.D.,Nguyen, N.,Parker, C.,Pearson, K.E.,Rahbaek, L.,Saechao, B.,Wang, X.,Waters, A.,Waters, L.,Watkins, A.H.,Olson, P.,Smith, C.R.,Christensen, J.G.,Marx, M.A.; Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.; J.Med.Chem., 67:4936-4949, 2024; PubMed: 38477582; DOI: 10.1021/acs.jmedchem.4c00078

実験手法

X-RAY DIFFRACTION (3.2 Å)