3nc9: Difference between revisions

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-{{STRUCTURE_3nc9|  PDB=3nc9  |  SCENE=  }}
-===X-ray structure of ketohexokinase complexed with an indazole compound===
-{{ABSTRACT_PUBMED_21033679}}
-==Disease==
+==X-ray structure of ketohexokinase complexed with an indazole compound==
-[[http://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN]] Defects in KHK are the cause of fructosuria (FRUCT) [MIM:[http://omim.org/entry/229800 229800]]. Benign defect of intermediary metabolism.<ref>PMID:19237742</ref><ref>PMID:7833921</ref>
+<StructureSection load='3nc9' size='340' side='right'caption='[[3nc9]], [[Resolution|resolution]] 2.40&Aring;' 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]] 2.4&#8491;</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.
-==About this Structure==
+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>
-[[3nc9]] is a 2 chain structure 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=3NC9 OCA].
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 3nc9" style="background-color:#fffaf0;"></div>
 ==See Also==
 *[[Ketohexokinase|Ketohexokinase]]
+== References ==
-==Reference==
+<references/>
-<ref group="xtra">PMID:021033679</ref><references group="xtra"/><references/>
+__TOC__
+</StructureSection>
 [[Category: Homo sapiens]]
-[[Category: Ketohexokinase]]
+[[Category: Large Structures]]
-[[Category: Abad, M C.]]
+[[Category: Abad MC]]
-[[Category: Gibbs, A C.]]
+[[Category: Gibbs AC]]
-[[Category: Spurlino, J C.]]
+[[Category: Spurlino JC]]
-[[Category: Ketohexokinase]]
-[[Category: Transferase]]
-[[Category: Transferase-transferase inhibitor complex]]