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3nca

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[[Image:3nca.png|left|200px]]
 
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{{STRUCTURE_3nca| PDB=3nca | SCENE= }}
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==X-ray structure of ketohexokinase in complex with a thieno pyridinol compound==
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<StructureSection load='3nca' size='340' side='right'caption='[[3nca]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3nca]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NCA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NCA FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.602&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=TR2:THIENO[3,2-B]PYRIDIN-7-OL'>TR2</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3nca FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nca OCA], [https://pdbe.org/3nca PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nca RCSB], [https://www.ebi.ac.uk/pdbsum/3nca PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nca ProSAT]</span></td></tr>
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</table>
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== Disease ==
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[https://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN] Defects in KHK are the cause of fructosuria (FRUCT) [MIM:[https://omim.org/entry/229800 229800]. Benign defect of intermediary metabolism.<ref>PMID:19237742</ref> <ref>PMID:7833921</ref>
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== Function ==
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[https://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A fragment-based drug design paradigm has been successfully applied in the discovery of lead series of ketohexokinase inhibitors. The paradigm consists of three iterations of design, synthesis, and X-ray crystallographic screening to progress low molecular weight fragments to leadlike compounds. Applying electron density of fragments within the protein binding site as defined by X-ray crystallography, one can generate target specific leads without the use of affinity data. Our approach contrasts with most fragment-based drug design methodology where solution activity is a main design guide. Herein we describe the discovery of submicromolar ketohexokinase inhibitors with promising druglike properties.
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===X-ray structure of ketohexokinase in complex with a thieno pyridinol compound===
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Electron density guided fragment-based lead discovery of ketohexokinase inhibitors.,Gibbs AC, Abad MC, Zhang X, Tounge BA, Lewandowski FA, Struble GT, Sun W, Sui Z, Kuo LC J Med Chem. 2010 Nov 25;53(22):7979-91. Epub 2010 Oct 29. PMID:21033679<ref>PMID:21033679</ref>
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{{ABSTRACT_PUBMED_21033679}}
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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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==About this Structure==
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<div class="pdbe-citations 3nca" style="background-color:#fffaf0;"></div>
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[[3nca]] is a 2 chain structure of [[Ketohexokinase]] with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NCA OCA].
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==See Also==
==See Also==
*[[Ketohexokinase|Ketohexokinase]]
*[[Ketohexokinase|Ketohexokinase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:021033679</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Ketohexokinase]]
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[[Category: Large Structures]]
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[[Category: Abad, M C.]]
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[[Category: Abad MC]]
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[[Category: Gibbs, A C.]]
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[[Category: Gibbs AC]]
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[[Category: Spurlino, J C.]]
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[[Category: Spurlino JC]]
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[[Category: Ketohexokinase]]
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[[Category: Transferase]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

X-ray structure of ketohexokinase in complex with a thieno pyridinol compound

PDB ID 3nca

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