5ajv

Human PFKFB3 in complex with an indole inhibitor 1

spinqualitylabelsall models 5ajv, resolution 3.01Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 5ajv 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 3.01Å Ligands: 8R2, FDP, PO4 Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function F263_HUMAN Synthesis and degradation of fructose 2,6-bisphosphate. Publication Abstract from PubMed A weak screening hit with suboptimal physicochemical properties was optimized against PFKFB3 kinase using critical structure-guided insights. The resulting compounds demonstrated high selectivity over related PFKFB isoforms and modulation of the target in a cellular context. A selected example demonstrated exposure in animals following oral dosing. Examples from this series may serve as useful probes to understand the emerging biology of this metabolic target. Structure-Based Design of Potent and Selective Inhibitors of the Metabolic Kinase PFKFB3.,Boyd S, Brookfield JL, Critchlow SE, Cumming IA, Curtis NJ, Debreczeni J, Degorce SL, Donald C, Evans NJ, Groombridge S, Hopcroft P, Jones NP, Kettle JG, Lamont S, Lewis HJ, MacFaull P, McLoughlin SB, Rigoreau LJ, Smith JM, St-Gallay S, Stock JK, Turnbull AP, Wheatley ER, Winter J, Wingfield J J Med Chem. 2015 Apr 13. PMID:25849762 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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