3nus | pdb_00003nus

phosphoinositide-dependent kinase-1 (PDK1) with fragment8

spinqualitylabelsall models 3nus, resolution 2.75Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 3nus 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. Method: X-ray diffraction, Resolution 2.75Å Ligands: GOL, JNZ, SEP, SO4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Publication Abstract from PubMed Fragment screening of phosphoinositide-dependent kinase-1 (PDK1) in a biochemical kinase assay afforded hits that were characterized and prioritized based on ligand efficiency and binding interactions with PDK1 as determined by NMR. Subsequent crystallography and follow-up screening led to the discovery of aminoindazole 19, a potent leadlike PDK1 inhibitor with high ligand efficiency. Well-defined structure-activity relationships and protein crystallography provide a basis for further elaboration and optimization of 19 as a PDK1 inhibitor. Aminoindazole PDK1 Inhibitors: A Case Study in Fragment-Based Drug Discovery.,Medina JR, Blackledge CW, Heerding DA, Campobasso N, Ward P, Briand J, Wright L, Axten JM ACS Med Chem Lett. 2010 Jul 22;1(8):439-42. doi: 10.1021/ml100136n. eCollection, 2010 Nov 11. PMID:24900229 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also Pdk1 3D structures

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