3ro4

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<StructureSection load='3ro4' size='340' side='right'caption='[[3ro4]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
<StructureSection load='3ro4' size='340' side='right'caption='[[3ro4]], [[Resolution|resolution]] 2.60&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3ro4]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3RO4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RO4 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3ro4]] 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=3RO4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3RO4 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=LJ9:3-ETHYL-6-[(3AR,6AS)-HEXAHYDROPYRROLO[3,4-C]PYRROL-2(1H)-YL]-1-PHENYL-1H-INDAZOLE'>LJ9</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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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]] 2.6&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3nbv|3nbv]], [[3nbw|3nbw]], [[3nc2|3nc2]], [[3nc9|3nc9]], [[3nca|3nca]]</div></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=LJ9:3-ETHYL-6-[(3AR,6AS)-HEXAHYDROPYRROLO[3,4-C]PYRROL-2(1H)-YL]-1-PHENYL-1H-INDAZOLE'>LJ9</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">KHK ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></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=3ro4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ro4 OCA], [https://pdbe.org/3ro4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ro4 RCSB], [https://www.ebi.ac.uk/pdbsum/3ro4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ro4 ProSAT]</span></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=3ro4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ro4 OCA], [https://pdbe.org/3ro4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ro4 RCSB], [https://www.ebi.ac.uk/pdbsum/3ro4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ro4 ProSAT]</span></td></tr>
</table>
</table>
== Disease ==
== 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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[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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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN]
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A series of indazoles have been discovered as KHK inhibitors from a pyrazole hit identified through fragment-based drug discovery (FBDD). The optimization process guided by both X-ray crystallography and solution activity resulted in lead-like compounds with good pharmaceutical properties.
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Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors.,Zhang X, Song F, Kuo GH, Xiang A, Gibbs AC, Abad MC, Sun W, Kuo LC, Sui Z Bioorg Med Chem Lett. 2011 Aug 15;21(16):4762-7. Epub 2011 Jun 29. PMID:21767952<ref>PMID:21767952</ref>
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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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<div class="pdbe-citations 3ro4" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Human]]
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[[Category: Homo sapiens]]
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[[Category: Ketohexokinase]]
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[[Category: Large Structures]]
[[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: Atp binding]]
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[[Category: Kinase]]
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[[Category: Transferase-transferase inhibitor complex]]
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Current revision

X-ray Structure of Ketohexokinase in complex with an indazole compound derivative

PDB ID 3ro4

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OCA

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