5DXT

p110alpha with GDC-0326

5DXT の概要

• エントリーDOI: 10.2210/pdb5dxt/pdb
• 関連するPDBエントリー: 5DXH 5DXU
• 分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, (2S)-2-({2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}oxy)propanamide, 1,2-ETHANEDIOL, ... (4 entities in total)
• 機能のキーワード: lipid kinase, transferase-inhibitor complex, 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: 112497.98

構造登録者

Heffron, T.P.,Heald, R.A.,Ndubaku, C.,Wei, B.Q.,Augustin, M.,Do, S.,Edgar, K.,Eigenbrot, C.,Friedman, L.,Gancia, E.,Jackson, P.S.,Jones, G.,Kolesnikov, A.,Lee, L.B.,Lesnick, J.D.,Lewis, C.,McLean, N.,Mortle, M.,Nonomiya, J.,Pang, J.,Price, S.,Prior, W.W.,Salphati, L.,Sideris, S.,Staben, S.T.,Steinbacher, S.,Tsui, V.,Wallin, J.,Sampath, D.,Olivero, A. (登録日: 2015-09-23, 公開日: 2016-01-27, 最終更新日: 2024-03-06)

• 主引用文献: Heffron, T.P.,Heald, R.A.,Ndubaku, C.,Wei, B.,Augistin, M.,Do, S.,Edgar, K.,Eigenbrot, C.,Friedman, L.,Gancia, E.,Jackson, P.S.,Jones, G.,Kolesnikov, A.,Lee, L.B.,Lesnick, J.D.,Lewis, C.,McLean, N.,Mortl, M.,Nonomiya, J.,Pang, J.,Price, S.,Prior, W.W.,Salphati, L.,Sideris, S.,Staben, S.T.,Steinbacher, S.,Tsui, V.,Wallin, J.,Sampath, D.,Olivero, A.G.; The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326).; J.Med.Chem., 59:985-1002, 2016; PubMed: 26741947; DOI: 10.1021/acs.jmedchem.5b01483

実験手法

X-RAY DIFFRACTION (2.25 Å)