4aac

P38ALPHA MAP KINASE BOUND TO CMPD 29P38ALPHA MAP KINASE BOUND TO CMPD 29

Structural highlights 4aac is a 1 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: , Related: 2baj, 1wfc, 3zsi, 1w7h, 1wbo, 1kv2, 1bmk, 1yqj, 1bl7, 1zyj, 1a9u, 1wbt, 2i0h, 3zs5, 2yiw, 2baq, 1wbv, 1zz2, 1di9, 1w83, 1bl6, 3zsh, 1m7q, 1ian, 1oz1, 1wbn, 3zya, 2bak, 3zsg, 1wbs, 2bal, 1ouk, 1ouy, 2y8o, 2yis, 1r39, 1wbw, 1kv1, 1w82, 2yix, 1r3c, 1ove, 1w84, 1zzl Activity: Mitogen-activated protein kinase, with EC number 2.7.11.24 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed A novel, potent and selective quinazolinone series of inhibitors of p38alpha MAP kinase has been identified. Modifications designed to address the issues of poor aqueous solubility and high plasma protein binding as well as embedded aniline functionalities resulted in the identification of a clinical candidate N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703). Optimisation was guided by understanding of the binding modes from X-ray crystallographic studies which showed a switch from DFG 'out' to DFG 'in' as the inhibitor size was reduced to improve overall properties. The discovery of N-cyclopropyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]ben zamide (AZD6703), a clinical p38alpha MAP kinase inhibitor for the treatment of inflammatory diseases.,Brown DS, Cumming JG, Bethel P, Finlayson J, Gerhardt S, Nash I, Pauptit RA, Pike KG, Reid A, Snelson W, Swallow S, Thompson C Bioorg Med Chem Lett. 2012 Jun 15;22(12):3879-83. Epub 2012 May 2. PMID:22608965 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Mitogen-activated protein kinase

spinqualitylabelsall models 4aac, resolution 2.50Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image