3CTQ

Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide

3CTQ の概要

• エントリーDOI: 10.2210/pdb3ctq/pdb
• 分子名称: Mitogen-activated protein kinase 14, N-benzyl-1-[5-({5-tert-butyl-2-methoxy-3-[(methylsulfonyl)amino]phenyl}carbamoyl)-2-methylphenyl]-1H-1,2,3-triazole-4-carboxamide (3 entities in total)
• 機能のキーワード: two lobe kinase fold, n-terminal beta-sheet, c-terminal alpha-helix, alternative splicing, atp-binding, cytoplasm, kinase, nucleotide-binding, nucleus, phosphoprotein, polymorphism, serine/threonine-protein kinase, transferase
• 由来する生物種: Homo sapiens (man)
• 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: 40391.28

構造登録者

Qian, K. (登録日: 2008-04-14, 公開日: 2008-05-27, 最終更新日: 2024-02-21)

主引用文献

Cogan, D.A.,Aungst, R.,Breinlinger, E.C.,Fadra, T.,Goldberg, D.R.,Hao, M.H.,Kroe, R.,Moss, N.,Pargellis, C.,Qian, K.C.,Swinamer, A.D.
Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase.
Bioorg.Med.Chem.Lett., 18:3251-3255, 2008

PubMed Abstract: A computer-aided drug design strategy leads to the identification of a new class of p38 inhibitors based on the 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) scaffold. The tolyl triazole amides provided a potent platform amenable to optimization. Further exploration leads to compounds with greater than 100-fold improvement in binding affinity to p38. Derivatives prepared to alter the physicochemical properties produced inhibitors with IC(50)'s in human whole blood as low as 83 nM.

PubMed: 18462940
DOI: 10.1016/j.bmcl.2008.04.043

実験手法

X-RAY DIFFRACTION (1.95 Å)