4ajj - Revision history

OCA at 07:15, 1 May 2024

2024-05-01T07:15:00Z

←Older revision		Revision as of 07:15, 1 May 2024
Line 3:		Line 3:
	<StructureSection load='4ajj' size='340' side='right'caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='4ajj' size='340' side='right'caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Buffalo_rat Buffalo rat~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</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]] 1.75Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[4aj1\|4aj1]], [[4aj4\|4aj4]], [[4aje\|4aje]], [[4aji\|4aji]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/L-lactate_dehydrogenase L-lactate dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.27 1.1.1.27] </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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [https://pdbe.org/4ajj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [https://www.ebi.ac.uk/pdbsum/4ajj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajj 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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [https://pdbe.org/4ajj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [https://www.ebi.ac.uk/pdbsum/4ajj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajj ProSAT]</span></td></tr>
	</table>		</table>
-	~~<div style~~=~~"background-color:#fffaf0;">~~	+	== Function ==
-	=~~= Publication Abstract from PubMed~~ ==	+	[https://www.uniprot.org/uniprot/LDHA_RAT LDHA_RAT]
-	Lactate dehydrogenase A (LDHA) catalyzes the conversion of pyruvate to lactate, utilizing NADH as a cofactor. It has been identified as a potential therapeutic target in the area of cancer metabolism. In this manuscript we report our progress using fragment-based lead generation (FBLG), assisted by X-ray crystallography to develop small molecule LDHA inhibitors. Fragment hits were identified through NMR and SPR screening and optimized into lead compounds with nanomolar binding affinities via fragment linking. Also reported is their modification into cellular active compounds suitable for target validation work.	+
-		+
-	Design and synthesis of novel lactate dehydrogenase a inhibitors by fragment-based lead generation.,Ward RA, Brassington C, Breeze AL, Caputo A, Critchlow S, Davies G, Goodwin L, Hassall G, Greenwood R, Holdgate GA, Mrosek M, Norman RA, Pearson S, Tart J, Tucker JA, Vogtherr M, Whittaker D, Wingfield J, Winter J, Hudson K J Med Chem. 2012 Apr 12;55(7):~~3285-306. Epub 2012 Mar 26. PMID:22417091<ref>PMID:22417091<~~/~~ref>~~	+
-		+
-	~~From MEDLINE®~~/~~PubMed®, a database of the U~~.S. ~~National Library of Medicine.<br>~~	+
-	</~~div>~~	+
-	~~<div class="pdbe-citations 4ajj" style="background-color:#fffaf0;"><~~/~~div>~~	+

	==See Also==		==See Also==
	*[[Lactate dehydrogenase 3D structures\|Lactate dehydrogenase 3D structures]]		*[[Lactate dehydrogenase 3D structures\|Lactate dehydrogenase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Buffalo rat]]
-	[[Category: L-lactate dehydrogenase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Brassington, C]]	+	[[Category: Rattus norvegicus]]
-	[[Category: Davies, G]]	+	[[Category: Brassington C]]
-	[[Category: Greenwood, R]]	+	[[Category: Davies G]]
-	[[Category: Hassall, G]]	+	[[Category: Greenwood R]]
-	[[Category: Patel, J]]	+	[[Category: Hassall G]]
-	[[Category: Tart, J]]	+	[[Category: Patel J]]
-	[[Category: Tucker~~, J A~~]]	+	[[Category: Tart J]]
-	[[Category: Vogtherr, M]]	+	[[Category: Tucker JA]]
-	[[Category: Ward, R]]	+	[[Category: Vogtherr M]]
-	~~[[Category: Fragment based lead generated inhibitor]]~~	+	[[Category: Ward R]]
-	~~[[Category: Oxidoreductase-inhibitor complex~~]]	+

OCA at 05:36, 25 August 2022

2022-08-25T05:36:10Z

←Older revision		Revision as of 05:36, 25 August 2022
Line 3:		Line 3:
	<StructureSection load='4ajj' size='340' side='right'caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='4ajj' size='340' side='right'caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4aj1\|4aj1]], [[4aj4\|4aj4]], [[4aje\|4aje]], [[4aji\|4aji]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[4aj1\|4aj1]], [[4aj4\|4aj4]], [[4aje\|4aje]], [[4aji\|4aji]]</div></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://en.wikipedia.org/wiki/L-lactate_dehydrogenase L-lactate dehydrogenase], with EC number [~~http~~://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.27 1.1.1.27] </span></td></tr>	+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/L-lactate_dehydrogenase L-lactate dehydrogenase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.27 1.1.1.27] </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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [~~http~~://pdbe.org/4ajj PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4ajj PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajj 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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [https://pdbe.org/4ajj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [https://www.ebi.ac.uk/pdbsum/4ajj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajj ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">

OCA at 16:33, 29 January 2020

2020-01-29T16:33:34Z

←Older revision		Revision as of 16:33, 29 January 2020
Line 1:		Line 1:

	==rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide==		==rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide==
-	<StructureSection load='4ajj' size='340' side='right' caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>	+	<StructureSection load='4ajj' size='340' side='right'caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>		<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>
Line 20:		Line 20:

	==See Also==		==See Also==
-	*[[Lactate ~~Dehydrogenase~~\|Lactate ~~Dehydrogenase~~]]	+	*[[Lactate dehydrogenase 3D structures\|Lactate dehydrogenase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 27:		Line 27:
	[[Category: Buffalo rat]]		[[Category: Buffalo rat]]
	[[Category: L-lactate dehydrogenase]]		[[Category: L-lactate dehydrogenase]]
		+	[[Category: Large Structures]]
	[[Category: Brassington, C]]		[[Category: Brassington, C]]
	[[Category: Davies, G]]		[[Category: Davies, G]]

OCA at 13:16, 11 August 2016

2016-08-11T13:16:17Z

←Older revision		Revision as of 13:16, 11 August 2016
Line 1:		Line 1:
		+
	==rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide==		==rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide==
	<StructureSection load='4ajj' size='340' side='right' caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>		<StructureSection load='4ajj' size='340' side='right' caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Rattus_norvegicus Rattus norvegicus~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4aj1\|4aj1]], [[4aj4\|4aj4]], [[4aje\|4aje]], [[4aji\|4aji]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4aj1\|4aj1]], [[4aj4\|4aj4]], [[4aje\|4aje]], [[4aji\|4aji]]</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/L-lactate_dehydrogenase L-lactate dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.27 1.1.1.27] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/L-lactate_dehydrogenase L-lactate dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.27 1.1.1.27] </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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [http://www.ebi.ac.uk/pdbsum/4ajj 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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [http://pdbe.org/4ajj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [http://www.ebi.ac.uk/pdbsum/4ajj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajj ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 16:		Line 17:
	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 4ajj" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 23:		Line 25:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Buffalo rat]]
	[[Category: L-lactate dehydrogenase]]		[[Category: L-lactate dehydrogenase]]
-	[[Category: Rattus norvegicus]]
	[[Category: Brassington, C]]		[[Category: Brassington, C]]
	[[Category: Davies, G]]		[[Category: Davies, G]]

OCA at 11:00, 20 January 2015

2015-01-20T11:00:31Z

←Older revision		Revision as of 11:00, 20 January 2015
Line 1:		Line 1:
-	[[~~Image:~~4ajj.~~png~~\|~~left~~\|~~200px~~]]	+	==rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide==
		+	<StructureSection load='4ajj' size='340' side='right' caption='[[4ajj]], [[Resolution\|resolution]] 1.75Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AJJ FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=88R:2-((3,4-DIMETHOXYPHENYL)METHYL))PROPANEDIOIC+ACID'>88R</scene>, <scene name='pdbligand=88S:N-(2-METHYL-1,3-BENZOTHIAZOL-6-YL)-3-UREIDO-PROPANAMIDE'>88S</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4aj1\|4aj1]], [[4aj4\|4aj4]], [[4aje\|4aje]], [[4aji\|4aji]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/L-lactate_dehydrogenase L-lactate dehydrogenase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.27 1.1.1.27] </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=4ajj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4ajj RCSB], [http://www.ebi.ac.uk/pdbsum/4ajj PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Lactate dehydrogenase A (LDHA) catalyzes the conversion of pyruvate to lactate, utilizing NADH as a cofactor. It has been identified as a potential therapeutic target in the area of cancer metabolism. In this manuscript we report our progress using fragment-based lead generation (FBLG), assisted by X-ray crystallography to develop small molecule LDHA inhibitors. Fragment hits were identified through NMR and SPR screening and optimized into lead compounds with nanomolar binding affinities via fragment linking. Also reported is their modification into cellular active compounds suitable for target validation work.

-	~~{{STRUCTURE_4ajj\| PDB=4ajj \| SCENE= }}~~	+	Design and synthesis of novel lactate dehydrogenase a inhibitors by fragment-based lead generation.,Ward RA, Brassington C, Breeze AL, Caputo A, Critchlow S, Davies G, Goodwin L, Hassall G, Greenwood R, Holdgate GA, Mrosek M, Norman RA, Pearson S, Tart J, Tucker JA, Vogtherr M, Whittaker D, Wingfield J, Winter J, Hudson K J Med Chem. 2012 Apr 12;55(7):3285-306. Epub 2012 Mar 26. PMID:22417091<ref>PMID:22417091</ref>

-	~~===rat LDHA in complex with 2-((3~~,~~4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide===~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-	~~{{ABSTRACT_PUBMED_22417091}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[4ajj]] is~~ a ~~4 chain structure with sequence from [http://en~~.~~wikipedia~~.~~org/wiki/Rattus_norvegicus Rattus norvegicus]~~. ~~Full crystallographic information is available from [http:~~/~~/oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].~~	+

	==See Also==		==See Also==
	*[[Lactate Dehydrogenase\|Lactate Dehydrogenase]]		*[[Lactate Dehydrogenase\|Lactate Dehydrogenase]]
-		+	== References ==
-	==~~Reference~~==	+	<references/>
-	<~~ref group="xtra">PMID:022417091<~~/~~ref~~><~~references group="xtra"~~/>	+	__TOC__
		+	</StructureSection>
	[[Category: L-lactate dehydrogenase]]		[[Category: L-lactate dehydrogenase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]
-	[[Category: Brassington, C.]]	+	[[Category: Brassington, C]]
-	[[Category: Davies, G.]]	+	[[Category: Davies, G]]
-	[[Category: Greenwood, R.]]	+	[[Category: Greenwood, R]]
-	[[Category: Hassall, G.]]	+	[[Category: Hassall, G]]
-	[[Category: Patel, J.]]	+	[[Category: Patel, J]]
-	[[Category: Tart, J.]]	+	[[Category: Tart, J]]
-	[[Category: Tucker, J A.]]	+	[[Category: Tucker, J A]]
-	[[Category: Vogtherr, M.]]	+	[[Category: Vogtherr, M]]
-	[[Category: Ward, R.]]	+	[[Category: Ward, R]]
	[[Category: Fragment based lead generated inhibitor]]		[[Category: Fragment based lead generated inhibitor]]
	[[Category: Oxidoreductase-inhibitor complex]]		[[Category: Oxidoreductase-inhibitor complex]]

OCA at 15:43, 20 October 2012

2012-10-20T15:43:44Z

←Older revision		Revision as of 15:43, 20 October 2012
Line 8:		Line 8:

	==About this Structure==		==About this Structure==
-	[[4ajj]] is a 4 chain structure ~~of [[Lactate Dehydrogenase]]~~ with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].	+	[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].

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

OCA at 19:17, 26 July 2012

2012-07-26T19:17:19Z

←Older revision		Revision as of 19:17, 26 July 2012
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	[[Image:4ajj.png\|left\|200px]]		[[Image:4ajj.png\|left\|200px]]

-	<!--
-	The line below this paragraph, containing "STRUCTURE_4ajj", 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_4ajj\| PDB=4ajj \| SCENE= }}		{{STRUCTURE_4ajj\| PDB=4ajj \| SCENE= }}

	===rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide===		===rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide===

-
-	<!--
-	The line below this paragraph, {{ABSTRACT_PUBMED_22417091}}, adds the Publication Abstract to the page
-	(as it appears on PubMed at http://www.pubmed.gov), where 22417091 is the PubMed ID number.
-	-->
	{{ABSTRACT_PUBMED_22417091}}		{{ABSTRACT_PUBMED_22417091}}

	==About this Structure==		==About this Structure==
-	[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].	+	[[4ajj]] is a 4 chain structure of [[Lactate Dehydrogenase]] with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].
		+
		+	==See Also==
		+	*[[Lactate Dehydrogenase\|Lactate Dehydrogenase]]

	==Reference==		==Reference==

OCA at 08:00, 25 April 2012

2012-04-25T08:00:53Z

←Older revision		Revision as of 08:00, 25 April 2012
Line 1:		Line 1:
-	[[Image:4ajj.~~jpg~~\|left\|200px]]	+	[[Image:4ajj.png\|left\|200px]]

	<!--		<!--
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	===rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide===		===rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide===

		+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_22417091}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 22417091 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_22417091}}

	==About this Structure==		==About this Structure==
	[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].		[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:022417091</ref><references group="xtra"/>
	[[Category: L-lactate dehydrogenase]]		[[Category: L-lactate dehydrogenase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]

OCA at 07:52, 21 March 2012

2012-03-21T07:52:12Z

←Older revision		Revision as of 07:52, 21 March 2012
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:4ajj.jpg\|left\|200px]]

-	The ~~entry 4ajj~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_4ajj", 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_4ajj\| PDB=4ajj \| SCENE= }}

-	~~Authors: Tucker~~, ~~J.A.~~, ~~Brassington, C., Hassall, G., Vogtherr, M., Ward, R., Tart, J., Davies, G., Patel, J., Greenwood, R.~~	+	===rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide===

-	~~Description: rat LDHA in complex~~ with 2-~~((3,4~~-~~dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1~~,~~3-benzothiazol~~-~~6-yl)-3-ureido-propanamide~~	+
		+	==About this Structure==
		+	[[4ajj]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4AJJ OCA].
		+	[[Category: L-lactate dehydrogenase]]
		+	[[Category: Rattus norvegicus]]
		+	[[Category: Brassington, C.]]
		+	[[Category: Davies, G.]]
		+	[[Category: Greenwood, R.]]
		+	[[Category: Hassall, G.]]
		+	[[Category: Patel, J.]]
		+	[[Category: Tart, J.]]
		+	[[Category: Tucker, J A.]]
		+	[[Category: Vogtherr, M.]]
		+	[[Category: Ward, R.]]
		+	[[Category: Fragment based lead generated inhibitor]]
		+	[[Category: Oxidoreductase-inhibitor complex]]

OCA at 08:19, 29 February 2012

2012-02-29T08:19:51Z

←Older revision		Revision as of 08:19, 29 February 2012
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4ajj is ON HOLD	+	The entry 4ajj is ON HOLD until Paper Publication

	Authors: Tucker, J.A., Brassington, C., Hassall, G., Vogtherr, M., Ward, R., Tart, J., Davies, G., Patel, J., Greenwood, R.		Authors: Tucker, J.A., Brassington, C., Hassall, G., Vogtherr, M., Ward, R., Tart, J., Davies, G., Patel, J., Greenwood, R.

	Description: rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide		Description: rat LDHA in complex with 2-((3,4-dimethoxyphenyl)methyl))propanedioic acid and N-(2-methyl-1,3-benzothiazol-6-yl)-3-ureido-propanamide