3ZVV

Fragment Bound to PI3Kinase gamma

3ZVV の概要

• エントリーDOI: 10.2210/pdb3zvv/pdb
• 関連するPDBエントリー: 1E8Y 1E8Z 1HE8 2A4Z 2A5U 2CHW 2CHX 2CHZ 2V4L
• 分子名称: PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, 5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine (3 entities in total)
• 機能のキーワード: transferase, pi3 kinase gamma
• 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: 110889.29

構造登録者

Hughes, S.J.,Milan, D.S.,Kilty, I.C.,Lewthwaite, R.A.,Mathias, J.P.,O'Reilly, M.A.,Phelan, A.,Baldock, D.A.,Brown, D.G. (登録日: 2011-07-27, 公開日: 2011-09-28, 最終更新日: 2024-05-08)

主引用文献

Hughes, S.J.,Millan, D.S.,Kilty, I.C.,Lewthwaite, R.A.,Mathias, J.P.,O'Reilly, M.A.,Pannifer, A.,Phelan, A.,Stuhmeier, F.,Baldock, D.A.,Brown, D.G.
Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21:6586-6590, 2011

PubMed Abstract: We report the use of fragment screening and fragment based drug design to develop a PI3γ kinase fragment hit into a lead. Initial fragment hits were discovered by high concentration biochemical screening, followed by a round of virtual screening to identify additional ligand efficient fragments. These were developed into potent and ligand efficient lead compounds using structure guided fragment growing and merging strategies. This led to a potent, selective, and cell permeable PI3γ kinase inhibitor with good metabolic stability that was useful as a preclinical tool compound.

PubMed: 21925880
DOI: 10.1016/j.bmcl.2011.07.117

実験手法

X-RAY DIFFRACTION (2.5 Å)