4l53 | pdb_00004l53

Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1

spinqualitylabelsall models 4l53, resolution 2.55Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4l53 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: 1UO, EDO Related: 4l3p, 4l52 Gene: MAP3K7, TAK1, MAP3K7IP1, TAB1 (Homo sapiens) Activity: Mitogen-activated protein kinase kinase kinase, with EC number 2.7.11.25 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed The kinase selectivity and pharmacokinetic optimization of a series of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1 is described. The intersection of insights from molecular modeling, computational prediction of metabolic sites, and in vitro metabolite identification studies resulted in a simple and unique solution to both of these problems. These efforts culminated in the discovery of compound 13a, a potent, relatively selective inhibitor of TAK1 with good pharmacokinetic properties in mice, which was active in an in vivo model of ovarian cancer. Discovery of 7-aminofuro[2,3-c]pyridine inhibitors of TAK1: Optimization of kinase selectivity and pharmacokinetics.,Hornberger KR, Chen X, Crew AP, Kleinberg A, Ma L, Mulvihill MJ, Wang J, Wilde VL, Albertella M, Bittner M, Cooke A, Kadhim S, Kahler J, Maresca P, May E, Meyn P, Romashko D, Tokar B, Turton R Bioorg Med Chem Lett. 2013 Aug 15;23(16):4511-6. doi: 10.1016/j.bmcl.2013.06.054., Epub 2013 Jun 27. PMID:23856049 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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