3ctq
From Proteopedia
Structure of MAP kinase p38 in complex with a 1-o-tolyl-1,2,3-triazole-4-carboxamide
Overview
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 83nM.
About this Structure
3CTQ is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.
Reference
Structure-based design and subsequent optimization of 2-tolyl-(1,2,3-triazol-1-yl-4-carboxamide) inhibitors of p38 MAP kinase., Cogan DA, Aungst R, Breinlinger EC, Fadra T, Goldberg DR, Hao MH, Kroe R, Moss N, Pargellis C, Qian KC, Swinamer AD, Bioorg Med Chem Lett. 2008 Apr 25;. PMID:18462940 Page seeded by OCA on Wed May 28 09:24:14 2008
Categories: Homo sapiens | Mitogen-activated protein kinase | Single protein | Qian, K. | Alternative splicing | Atp-binding | C-terminal alpha-helix | Cytoplasm | Kinase | N-terminal beta-sheet | Nucleotide-binding | Nucleus | Phosphoprotein | Polymorphism | Serine/threonine-protein kinase | Transferase | Two lobe kinase fold
