6AUD

PI3K-gamma K802T in complex with Cpd 8 10-((1-(tert-butyl)piperidin-4-yl)sulfinyl)-2-(1-isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine

6AUD の概要

• エントリーDOI: 10.2210/pdb6aud/pdb
• 分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 10-[(S)-(1-tert-butylpiperidin-4-yl)sulfinyl]-2-[1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (3 entities in total)
• 機能のキーワード: p110 delta, sbdd, transferase-transferase inhbitor complex, transferase/transferase inhbitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm : P48736
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 111181.66

構造登録者

Murray, J.M.,Ultsch, M. (登録日: 2017-08-31, 公開日: 2017-11-15, 最終更新日: 2023-10-04)

主引用文献

Safina, B.S.,Elliott, R.L.,Forrest, A.K.,Heald, R.A.,Murray, J.M.,Nonomiya, J.,Pang, J.,Salphati, L.,Seward, E.M.,Staben, S.T.,Ultsch, M.,Wei, B.,Yang, W.,Sutherlin, D.P.
Design of Selective Benzoxazepin PI3K delta Inhibitors Through Control of Dihedral Angles.
ACS Med Chem Lett, 8:936-940, 2017

PubMed Abstract: A novel selective benzoxazepin inhibitor of PI3Kδ has been discovered. Beginning from compound , an αPI3K inhibitor, we utilized structure-based drug design and computational analysis of dihedral torsion angles to optimize for PI3Kδ isoform potency and isoform selectivity. Further medicinal chemistry optimization of the series led to the identification of , a highly potent and selective inhibitor of PI3Kδ.

PubMed: 28947940
DOI: 10.1021/acsmedchemlett.7b00170

実験手法

X-RAY DIFFRACTION (2.015 Å)