3qc4 | pdb_00003qc4

PDK1 in complex with DFG-OUT inhibitor xxx

spinqualitylabelsall models 3qc4, resolution 1.80Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 3qc4 is a 2 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: MP7 NonStd Res: SEP Related: 3pwy Gene: PDPK1, PDK1 (Homo sapiens) Activity: Non-specific serine/threonine protein kinase, with EC number 2.7.11.1 Resources: FirstGlance, OCA, RCSB, PDBsum Publication Abstract from PubMed We report the use of a fragment-based lead discovery method, Tethering with extenders, to discover a pyridinone fragment that binds in an adaptive site of the protein PDK1. With subsequent medicinal chemistry, this led to the discovery of a potent and highly selective inhibitor of PDK1, which binds in the 'DFG-out' conformation. Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.,Erlanson DA, Arndt JW, Cancilla MT, Cao K, Elling RA, English N, Friedman J, Hansen SK, Hession C, Joseph I, Kumaravel G, Lee WC, Lind KE, McDowell RS, Miatkowski K, Nguyen C, Nguyen TB, Park S, Pathan N, Penny DM, Romanowski MJ, Scott D, Silvian L, Simmons RL, Tangonan BT, Yang W, Sun L Bioorg Med Chem Lett. 2011 Mar 17. PMID:21459573 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also 3-phosphoinositide-dependent protein kinase 1

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