6GVG

Crystal structure of PI3K alpha in complex with 3-(2-Amino-benzooxazol-5-yl)-1-isopropyl-4-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-ylamine

6GVG の概要

• エントリーDOI: 10.2210/pdb6gvg/pdb
• 分子名称: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, 5-(6-azanyl-4-methyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (3 entities in total)
• 機能のキーワード: lipid kinase, inhibitor, pi3k alpha, transferase-transferase inhibitor complex, transferase-transferase regulator complex, transferase
• 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: 112376.85

構造登録者

Ouvry, G.,Aurelly, M.,Bonnary, L.,Borde, E.,Bouix-Peter, C.,Chantalat, L.,Clary, L.,Defoin-Platel, C.,Deret, S.,Forissier, M.,Harris, C.S.,Isabet, T.,Lamy, L.,Luzy, A.P.,Pascau, J.,Soulet, C.,Taddei, A.,Taquet, N.,Tomas, L.,Thoreau, E.,Varvier, E.,Vial, E.,Hennequin, L.F. (登録日: 2018-06-21, 公開日: 2019-10-02, 最終更新日: 2024-05-15)

主引用文献

Ouvry, G.,Clary, L.,Tomas, L.,Aurelly, M.,Bonnary, L.,Borde, E.,Bouix-Peter, C.,Chantalat, L.,Defoin-Platel, C.,Deret, S.,Forissier, M.,Harris, C.S.,Isabet, T.,Lamy, L.,Luzy, A.P.,Pascau, J.,Soulet, C.,Taddei, A.,Taquet, N.,Thoreau, E.,Varvier, E.,Vial, E.,Hennequin, L.F.
Impact of Minor Structural Modifications on Properties of a Series of mTOR Inhibitors.
Acs Med.Chem.Lett., 10:1561-1567, 2019

PubMed Abstract: Minor structural modifications-sometimes single atom changes-can have a dramatic impact on the properties of compounds. This is illustrated here on structures related to known mTOR inhibitor Sapanisertib. Subtle changes in the hinge binder lead to strikingly different overall profiles with changes in physical properties, metabolism, and kinase selectivity.

PubMed: 31749911
DOI: 10.1021/acsmedchemlett.9b00401

実験手法

X-RAY DIFFRACTION (3 Å)