3nc9
From Proteopedia
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| - | {{STRUCTURE_3nc9| PDB=3nc9 | SCENE= }} | ||
| - | ===X-ray structure of ketohexokinase complexed with an indazole compound=== | ||
| - | {{ABSTRACT_PUBMED_21033679}} | ||
| - | == | + | ==X-ray structure of ketohexokinase complexed with an indazole compound== |
| - | [[http://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN | + | <StructureSection load='3nc9' size='340' side='right'caption='[[3nc9]], [[Resolution|resolution]] 2.40Å' scene=''> |
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[3nc9]] 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=3NC9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NC9 FirstGlance]. <br> | ||
| + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.4Å</td></tr> | ||
| + | <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=TR3:N-[3-(METHYLSULFANYL)-1-PHENYL-1H-INDAZOL-6-YL]PIPERIDINE-4-CARBOXAMIDE'>TR3</scene></td></tr> | ||
| + | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3nc9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nc9 OCA], [https://pdbe.org/3nc9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nc9 RCSB], [https://www.ebi.ac.uk/pdbsum/3nc9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nc9 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Disease == | ||
| + | [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> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN] | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | 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. | ||
| - | + | 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> | |
| - | + | ||
| + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | ||
| + | </div> | ||
| + | <div class="pdbe-citations 3nc9" style="background-color:#fffaf0;"></div> | ||
==See Also== | ==See Also== | ||
*[[Ketohexokinase|Ketohexokinase]] | *[[Ketohexokinase|Ketohexokinase]] | ||
| - | + | == References == | |
| - | == | + | <references/> |
| - | + | __TOC__ | |
| + | </StructureSection> | ||
[[Category: Homo sapiens]] | [[Category: Homo sapiens]] | ||
| - | [[Category: | + | [[Category: Large Structures]] |
| - | [[Category: Abad | + | [[Category: Abad MC]] |
| - | [[Category: Gibbs | + | [[Category: Gibbs AC]] |
| - | [[Category: Spurlino | + | [[Category: Spurlino JC]] |
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Current revision
X-ray structure of ketohexokinase complexed with an indazole compound
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