3qai - Revision history

OCA at 11:38, 14 March 2024

OCA — Thu, 14 Mar 2024 11:38:33 GMT

←Older revision		Revision as of 11:38, 14 March 2024
Line 3:		Line 3:
	<StructureSection load='3qai' size='340' side='right'caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>		<StructureSection load='3qai' size='340' side='right'caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3qai]] 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=3QAI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QAI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3qai]] 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=3QAI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QAI FirstGlance]. <br>
-	</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=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene~~></td></tr>~~	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.7Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3qa2\|3qa2]], [[3nbv\|3nbv]], [[3q92\|3q92]], [[3nca\|3nca]], [[3nc9\|3nc9]], [[3nbw\|3nbw]], [[3nc2\|3nc2]]</div></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=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene></td></tr>
-	~~<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>~~	+
-	<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>	+
	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [https://pdbe.org/3qai PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [https://www.ebi.ac.uk/pdbsum/3qai PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qai 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=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [https://pdbe.org/3qai PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [https://www.ebi.ac.uk/pdbsum/3qai PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qai ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== 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>	+	[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>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[https://www.uniprot.org/uniprot/KHK_HUMAN KHK_HUMAN]
-	Attenuation of fructose metabolism by the inhibition of ketohexokinase (KHK; fructokinase) should reduce body weight, free fatty acids, and triglycerides, thereby offering a novel approach to treat diabetes and obesity in response to modern diets. We have identified potent, selective inhibitors of human hepatic KHK within a series of pyrimidinopyrimidines (1). For example, 8, 38, and 47 exhibited KHK IC50 values of 12, 7, and 8 nM, respectively, and also showed potent cellular KHK inhibition (IC50 < 500 nM), which relates to their intrinsic potency vs KHK and their ability to penetrate cells. X-ray cocrystal structures of KHK complexes of 3, 8, and 47 revealed the important interactions within the enzyme's adenosine 5'-triphosphate (ATP)-binding pocket.	+
-		+
-	~~Inhibitors of Ketohexokinase~~: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.,Maryanoff BE, O'Neill JC, McComsey DF, Yabut SC, Luci DK, Jordan AD Jr, Masucci JA, Jones WJ, Abad MC, Gibbs AC, Petrounia I ACS Med Chem Lett. 2011 Apr 18;2(7):538-43. doi: 10.1021/~~ml200070g. eCollection, 2011 Jul 14. PMID:24900346<ref>PMID:24900346<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 3qai" style="background-color:#fffaf0;"><~~/~~div>~~	+

	==See Also==		==See Also==
Line 28:		Line 19:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Ketohexokinase~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Abad~~, M C]]~~	+	[[Category: Abad MC]]
-	~~[[Category: Atp binding]]~~	+
-	~~[[Category: Transferase-transferase inhibitor complex~~]]	+

OCA at 05:59, 8 June 2022

OCA — Wed, 08 Jun 2022 05:59:39 GMT

←Older revision		Revision as of 05:59, 8 June 2022
Line 1:		Line 1:

	==X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3==		==X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3==
-	<StructureSection load='3qai' size='340' side='right' caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>	+	<StructureSection load='3qai' size='340' side='right'caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3qai]] is a 2 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QAI OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3QAI FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3qai]] 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=3QAI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QAI FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene></td></tr>	+	</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=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3qa2\|3qa2]], [[3nbv\|3nbv]], [[3q92\|3q92]], [[3nca\|3nca]], [[3nc9\|3nc9]], [[3nbw\|3nbw]], [[3nc2\|3nc2]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3qa2\|3qa2]], [[3nbv\|3nbv]], [[3q92\|3q92]], [[3nca\|3nca]], [[3nc9\|3nc9]], [[3nbw\|3nbw]], [[3nc2\|3nc2]]</div></td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KHK ([~~http~~://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>	+	<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>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></td></tr>	+	<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>
-	<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=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [~~http~~://pdbe.org/3qai PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3qai PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3qai 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=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [https://pdbe.org/3qai PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [https://www.ebi.ac.uk/pdbsum/3qai PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qai ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
-	[[~~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>	+	[[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>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 21:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 3qai" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3qai" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Ketohexokinase\|Ketohexokinase]]
	== References ==		== References ==
	<references/>		<references/>
Line 27:		Line 30:
	[[Category: Human]]		[[Category: Human]]
	[[Category: Ketohexokinase]]		[[Category: Ketohexokinase]]
		+	[[Category: Large Structures]]
	[[Category: Abad, M C]]		[[Category: Abad, M C]]
	[[Category: Atp binding]]		[[Category: Atp binding]]
	[[Category: Transferase-transferase inhibitor complex]]		[[Category: Transferase-transferase inhibitor complex]]

OCA at 09:12, 8 November 2017

OCA — Wed, 08 Nov 2017 09:12:46 GMT

←Older revision		Revision as of 09:12, 8 November 2017
Line 21:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 3qai" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3qai" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Ketohexokinase\|Ketohexokinase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 18:01, 4 August 2016

OCA — Thu, 04 Aug 2016 18:01:41 GMT

←Older revision		Revision as of 18:01, 4 August 2016
Line 1:		Line 1:
		+
	==X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3==		==X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3==
	<StructureSection load='3qai' size='340' side='right' caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>		<StructureSection load='3qai' size='340' side='right' caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>
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	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KHK ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>		<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KHK ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></td></tr>
-	<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=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [http://www.ebi.ac.uk/pdbsum/3qai PDBsum]</span></td></tr>	+	<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=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [http://pdbe.org/3qai PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [http://www.ebi.ac.uk/pdbsum/3qai PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3qai ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
Line 19:		Line 20:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 3qai" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==

OCA at 11:41, 25 December 2014

OCA — Thu, 25 Dec 2014 11:41:50 GMT

←Older revision		Revision as of 11:41, 25 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3qai]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QAI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QAI FirstGlance]. <br>		<table><tr><td colspan='2'>[[3qai]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QAI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QAI FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3qa2\|3qa2]], [[3nbv\|3nbv]], [[3q92\|3q92]], [[3nca\|3nca]], [[3nc9\|3nc9]], [[3nbw\|3nbw]], [[3nc2\|3nc2]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3qa2\|3qa2]], [[3nbv\|3nbv]], [[3q92\|3q92]], [[3nca\|3nca]], [[3nc9\|3nc9]], [[3nbw\|3nbw]], [[3nc2\|3nc2]]</td></tr>
-	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KHK ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KHK ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
-	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></td></tr>
-	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [http://www.ebi.ac.uk/pdbsum/3qai PDBsum]</span></td></tr>	+	<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=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [http://www.ebi.ac.uk/pdbsum/3qai PDBsum]</span></td></tr>
-	<table>	+	</table>
	== Disease ==		== Disease ==
	[[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>		[[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>
-	== Function ==
-
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 30:		Line 28:
	[[Category: Human]]		[[Category: Human]]
	[[Category: Ketohexokinase]]		[[Category: Ketohexokinase]]
-	[[Category: Abad, M C.]]	+	[[Category: Abad, M C]]
	[[Category: Atp binding]]		[[Category: Atp binding]]
-	[[Category: Ketohexokinase]]
	[[Category: Transferase-transferase inhibitor complex]]		[[Category: Transferase-transferase inhibitor complex]]

OCA at 05:36, 24 September 2014

OCA — Wed, 24 Sep 2014 05:36:18 GMT

←Older revision		Revision as of 05:36, 24 September 2014
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-	~~{{STRUCTURE_3qai\| PDB=3qai \| SCENE= }}~~	+	==X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3==
-	===X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3===	+	<StructureSection load='3qai' size='340' side='right' caption='[[3qai]], [[Resolution\|resolution]] 2.70Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3qai]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QAI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3QAI FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=XNN:N~8~-(CYCLOPROPYLMETHYL)-2-(2,6-DIAZASPIRO[3.3]HEPT-2-YL)-N~4~-[2-(METHYLSULFANYL)PHENYL]PYRIMIDO[5,4-D]PYRIMIDINE-4,8-DIAMINE'>XNN</scene><br>
		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3qa2\|3qa2]], [[3nbv\|3nbv]], [[3q92\|3q92]], [[3nca\|3nca]], [[3nc9\|3nc9]], [[3nbw\|3nbw]], [[3nc2\|3nc2]]</td></tr>
		+	<tr><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">KHK ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
		+	<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Ketohexokinase Ketohexokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.3 2.7.1.3] </span></td></tr>
		+	<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3qai FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qai OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3qai RCSB], [http://www.ebi.ac.uk/pdbsum/3qai PDBsum]</span></td></tr>
		+	<table>
		+	== Disease ==
		+	[[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>
		+	== Function ==

-	==~~Disease~~==	+	<div style="background-color:#fffaf0;">
-	~~[[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>~~	+	== Publication Abstract from PubMed ==
		+	Attenuation of fructose metabolism by the inhibition of ketohexokinase (KHK; fructokinase) should reduce body weight, free fatty acids, and triglycerides, thereby offering a novel approach to treat diabetes and obesity in response to modern diets. We have identified potent, selective inhibitors of human hepatic KHK within a series of pyrimidinopyrimidines (1). For example, 8, 38, and 47 exhibited KHK IC50 values of 12, 7, and 8 nM, respectively, and also showed potent cellular KHK inhibition (IC50 < 500 nM), which relates to their intrinsic potency vs KHK and their ability to penetrate cells. X-ray cocrystal structures of KHK complexes of 3, 8, and 47 revealed the important interactions within the enzyme's adenosine 5'-triphosphate (ATP)-binding pocket.

-	~~==About this Structure==~~	+	Inhibitors of Ketohexokinase: Discovery of Pyrimidinopyrimidines with Specific Substitution that Complements the ATP-Binding Site.,Maryanoff BE, O'Neill JC, McComsey DF, Yabut SC, Luci DK, Jordan AD Jr, Masucci JA, Jones WJ, Abad MC, Gibbs AC, Petrounia I ACS Med Chem Lett. 2011 Apr 18;2(7):538-43. doi: 10.1021/ml200070g. eCollection, 2011 Jul 14. PMID:24900346<ref>PMID:24900346</ref>
-	~~[[3qai]] 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=3QAI OCA].~~	+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>

	==See Also==		==See Also==
	*[[Ketohexokinase\|Ketohexokinase]]		*[[Ketohexokinase\|Ketohexokinase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	<references ~~group="xtra"~~/><~~references~~/>	+	__TOC__
-	[[Category: ~~Homo sapiens~~]]	+	</StructureSection>
		+	[[Category: Human]]
	[[Category: Ketohexokinase]]		[[Category: Ketohexokinase]]
	[[Category: Abad, M C.]]		[[Category: Abad, M C.]]

OCA at 23:50, 24 March 2013

OCA — Sun, 24 Mar 2013 23:50:41 GMT

←Older revision		Revision as of 23:50, 24 March 2013
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-	[[Image:3qai.png\|left\|200px]]
-
	{{STRUCTURE_3qai\| PDB=3qai \| SCENE= }}		{{STRUCTURE_3qai\| PDB=3qai \| SCENE= }}
-
	===X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3===		===X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3===

		+	==Disease==
		+	[[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>

	==About this Structure==		==About this Structure==
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	==See Also==		==See Also==
	*[[Ketohexokinase\|Ketohexokinase]]		*[[Ketohexokinase\|Ketohexokinase]]
		+
		+	==Reference==
		+	<references group="xtra"/><references/>
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
	[[Category: Ketohexokinase]]		[[Category: Ketohexokinase]]

OCA at 16:17, 20 October 2012

OCA — Sat, 20 Oct 2012 16:17:02 GMT

←Older revision		Revision as of 16:17, 20 October 2012
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	==About this Structure==		==About this Structure==
-	[[3qai]] 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=3QAI OCA].	+	[[3qai]] 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=3QAI OCA].

	==See Also==		==See Also==

OCA at 21:10, 26 July 2012

OCA — Thu, 26 Jul 2012 21:10:23 GMT

←Older revision		Revision as of 21:10, 26 July 2012
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-	[[Image:3qai.~~jpg~~\|left\|200px]]	+	[[Image:3qai.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_3qai", creates the "Structure Box" on the page.
-	You may change the PDB parameter (which sets the PDB file loaded into the applet)
-	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
-	or leave the SCENE parameter empty for the default display.
-	-->
	{{STRUCTURE_3qai\| PDB=3qai \| SCENE= }}		{{STRUCTURE_3qai\| PDB=3qai \| SCENE= }}

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	==About this Structure==		==About this Structure==
-	[[3qai]] 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=3QAI OCA].	+	[[3qai]] 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=3QAI OCA].
		+
		+	==See Also==
		+	*[[Ketohexokinase\|Ketohexokinase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
	[[Category: Ketohexokinase]]		[[Category: Ketohexokinase]]

OCA at 10:51, 18 January 2012

OCA — Wed, 18 Jan 2012 10:51:02 GMT

←Older revision		Revision as of 10:51, 18 January 2012
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-	~~'''Unreleased structure'''~~	+	[[Image:3qai.jpg\|left\|200px]]

-	The ~~entry 3qai~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3qai", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_3qai\| PDB=3qai \| SCENE= }}

-	~~Authors: Abad, M.C.~~	+	===X-ray Structure of ketohexokinase in complex with a pyrimidopyrimidine analog 3===

-	~~Description~~: X-~~ray Structure of ketohexokinase in~~ complex ~~with a pyrimidopyrimidine analog 3~~	+
		+	==About this Structure==
		+	[[3qai]] 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=3QAI OCA].
		+	[[Category: Homo sapiens]]
		+	[[Category: Ketohexokinase]]
		+	[[Category: Abad, M C.]]
		+	[[Category: Atp binding]]
		+	[[Category: Ketohexokinase]]
		+	[[Category: Transferase-transferase inhibitor complex]]