3nww

P38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitorP38 Alpha kinase complexed with a 2-aminothiazol-5-yl-pyrimidine based inhibitor

Structural highlights 3nww 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: Gene: CSBP, CSBP1, CSBP2, CSPB1, MAPK14, MXI2 (Homo sapiens) Activity: Mitogen-activated protein kinase, with EC number 2.7.11.24 Resources: FirstGlance, OCA, RCSB, PDBsum Evolutionary Conservation Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf. Publication Abstract from PubMed The design, synthesis, and structure-activity relationships (SAR) of a series of 2-aminothiazol-5-yl-pyrimidines as novel p38alpha MAP kinase inhibitors are described. These efforts led to the identification of 41 as a potent p38alpha inhibitor that utilizes a unique nitrogen-sulfur intramolecular nonbonding interaction to stabilize the conformation required for binding to the p38alpha active site. X-ray crystallographic studies that confirm the proposed binding mode of this class of inhibitors in p38alpha and provide evidence for the proposed intramolecular nitrogen-sulfur interaction are discussed. Utilization of a nitrogen-sulfur nonbonding interaction in the design of new 2-aminothiazol-5-yl-pyrimidines as p38alpha MAP kinase inhibitors.,Lin S, Wrobleski ST, Hynes J Jr, Pitt S, Zhang R, Fan Y, Doweyko AM, Kish KF, Sack JS, Malley MF, Kiefer SE, Newitt JA, McKinnon M, Trzaskos J, Barrish JC, Dodd JH, Schieven GL, Leftheris K Bioorg Med Chem Lett. 2010 Jul 30. PMID:20732813 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Mitogen-activated protein kinase

spinqualitylabelsall models 3nww, resolution 2.09Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image