5ajv

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'''Unreleased structure'''
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==Human PFKFB3 in complex with an indole inhibitor 1==
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<StructureSection load='5ajv' size='340' side='right' caption='[[5ajv]], [[Resolution|resolution]] 3.01&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[5ajv]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5AJV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5AJV FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8R2:(2S)-2-AMINO-N-[4-[(2-AMINO-3-CYANO-1H-INDOL-5-YL)OXY]PHENYL]-3-HYDROXY-PROPANAMIDE'>8R2</scene>, <scene name='pdbligand=FDP:FRUCTOSE-2,6-DIPHOSPHATE'>FDP</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5ajw|5ajw]], [[5ajx|5ajx]], [[5ajy|5ajy]], [[5ajz|5ajz]], [[5ak0|5ak0]]</td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ajv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ajv OCA], [http://www.rcsb.org/pdb/explore.do?structureId=5ajv RCSB], [http://www.ebi.ac.uk/pdbsum/5ajv PDBsum]</span></td></tr>
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</table>
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== Function ==
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[[http://www.uniprot.org/uniprot/F263_HUMAN F263_HUMAN]] Synthesis and degradation of fructose 2,6-bisphosphate.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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The entry 5ajv is ON HOLD
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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<ref>PMID:25849762</ref>
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Authors: Boyd, S., Brookfield, J.L., Critchlow, S.E., Cumming, I.A., Curtis, N.J., Debreczeni, J.E., Degorce, S.L., Donald, C., Evans, N.J., Groombridge, S., Hopcroft, P., Jones, N.P., Kettle, J.G., Lamont, S., Lewis, H.J., MacFaull, P., McLoughlin, S.B., Rigoreau, L.J.M., Smith, J.M., St-Gallay, S., Stock, J.K., Wheatley, E.R., Winter, J., Wingfield, J.
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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Description: Human PFKFB3 in complex with an indole inhibitor 1
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== References ==
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[[Category: Unreleased Structures]]
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<references/>
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[[Category: Stock, J.K]]
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__TOC__
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[[Category: Mcloughlin, S.B]]
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</StructureSection>
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[[Category: St-Gallay, S]]
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[[Category: Boyd, S]]
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[[Category: Cumming, I.A]]
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[[Category: Brookfield, J L]]
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[[Category: Wheatley, E.R]]
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[[Category: Critchlow, S E]]
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[[Category: Hopcroft, P]]
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[[Category: Cumming, I A]]
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[[Category: Curtis, N J]]
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[[Category: Debreczeni, J E]]
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[[Category: Degorce, S L]]
[[Category: Donald, C]]
[[Category: Donald, C]]
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[[Category: Debreczeni, J.E]]
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[[Category: Evans, N J]]
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[[Category: Curtis, N.J]]
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[[Category: Kettle, J.G]]
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[[Category: Jones, N.P]]
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[[Category: Macfaull, P]]
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[[Category: Brookfield, J.L]]
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[[Category: Rigoreau, L.J.M]]
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[[Category: Lewis, H.J]]
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[[Category: Degorce, S.L]]
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[[Category: Groombridge, S]]
[[Category: Groombridge, S]]
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[[Category: Smith, J.M]]
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[[Category: Hopcroft, P]]
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[[Category: Evans, N.J]]
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[[Category: Jones, N P]]
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[[Category: Kettle, J G]]
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[[Category: Lamont, S]]
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[[Category: Lewis, H J]]
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[[Category: MacFaull, P]]
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[[Category: McLoughlin, S B]]
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[[Category: Rigoreau, L J.M]]
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[[Category: Smith, J M]]
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[[Category: St-Gallay, S]]
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[[Category: Stock, J K]]
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[[Category: Wheatley, E R]]
[[Category: Wingfield, J]]
[[Category: Wingfield, J]]
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[[Category: Critchlow, S.E]]
 
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[[Category: Lamont, S]]
 
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[[Category: Boyd, S]]
 
[[Category: Winter, J]]
[[Category: Winter, J]]
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[[Category: Transferase]]

Revision as of 12:42, 22 April 2015

Human PFKFB3 in complex with an indole inhibitor 1

5ajv, resolution 3.01Å

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