3KF7

Crystal Structure of Human p38alpha Complexed With a Triazolopyrimidine compound

3KF7 の概要

• エントリーDOI: 10.2210/pdb3kf7/pdb
• 分子名称: Mitogen-activated protein kinase 14, 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide (3 entities in total)
• 機能のキーワード: two lobes, atp pocket, peptide flip, atp-binding, kinase, nucleotide-binding, nucleus, phosphoprotein, serine/threonine-protein kinase, transferase
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Cytoplasm : Q16539
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 41735.60

構造登録者

Shieh, H.-S.,Williams, J.M.,Stegeman, R.A.,Xing, L.,Jerome, K.D. (登録日: 2009-10-27, 公開日: 2009-12-29, 最終更新日: 2024-02-21)

主引用文献

Jerome, K.D.,Rucker, P.V.,Xing, L.,Shieh, H.S.,Baldus, J.E.,Selness, S.R.,Letavic, M.A.,Braganza, J.F.,McClure, K.F.
Continued exploration of the triazolopyridine scaffold as a platform for p38 MAP kinase inhibition.
Bioorg.Med.Chem.Lett., 20:469-473, 2010

PubMed Abstract: The structure based drug design, synthesis and structure-activity relationship of a series of C6 sulfur linked triazolopyridine based p38 inhibitors are described. The metabolic deficiencies of this series were overcome through changes in the C6 linker from sulfur to methylene, which was predicted by molecular modeling to be bioisosteric. X-ray of the ethylene linked compound 61 confirmed the predicted binding orientation of the scaffold in the p38 enzyme.

PubMed: 19969459
DOI: 10.1016/j.bmcl.2009.11.114

実験手法

X-RAY DIFFRACTION (2 Å)