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4ajo

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==rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid==
==rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid==
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<StructureSection load='4ajo' size='340' side='right' caption='[[4ajo]], [[Resolution|resolution]] 1.96&Aring;' scene=''>
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<StructureSection load='4ajo' size='340' side='right'caption='[[4ajo]], [[Resolution|resolution]] 1.96&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4ajo]] 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=4AJO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4AJO FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4ajo]] 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=4AJO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AJO FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=88N:{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC+ACID'>88N</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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]] 1.96&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4aj1|4aj1]], [[4aj2|4aj2]], [[4aj4|4aj4]], [[4aje|4aje]], [[4ajh|4ajh]], [[4aji|4aji]], [[4ajj|4ajj]], [[4ajk|4ajk]], [[4ajl|4ajl]], [[4ajn|4ajn]], [[4ajp|4ajp]]</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=88N:{4-[4-({3-[(2-METHYL-1,3-BENZOTHIAZOL-6-YL)AMINO]-3-OXOPROPYL}AMINO)-4-OXOBUTYL]BENZYL}PROPANEDIOIC+ACID'>88N</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene></td></tr>
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<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>
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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=4ajo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajo OCA], [https://pdbe.org/4ajo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4ajo RCSB], [https://www.ebi.ac.uk/pdbsum/4ajo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajo ProSAT]</span></td></tr>
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<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=4ajo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4ajo OCA], [http://pdbe.org/4ajo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4ajo RCSB], [http://www.ebi.ac.uk/pdbsum/4ajo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4ajo ProSAT]</span></td></tr>
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</table>
</table>
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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/LDHA_RAT LDHA_RAT]
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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.
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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>
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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 4ajo" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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*[[Lactate Dehydrogenase|Lactate Dehydrogenase]]
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*[[Lactate dehydrogenase 3D structures|Lactate dehydrogenase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Buffalo rat]]
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[[Category: Large Structures]]
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[[Category: L-lactate dehydrogenase]]
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[[Category: Rattus norvegicus]]
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[[Category: Brassington, C]]
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[[Category: Brassington C]]
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[[Category: Caputo, A]]
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[[Category: Caputo A]]
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[[Category: Davies, G]]
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[[Category: Davies G]]
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[[Category: Hassall, G]]
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[[Category: Hassall G]]
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[[Category: Pearson, S]]
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[[Category: Pearson S]]
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[[Category: Tart, J]]
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[[Category: Tart J]]
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[[Category: Tucker, J A]]
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[[Category: Tucker JA]]
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[[Category: Ward, R]]
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[[Category: Ward R]]
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[[Category: Watson, M]]
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[[Category: Watson M]]
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[[Category: Fragment based lead generated inhibitor]]
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[[Category: Oxidoreductase-inhibitor complex]]
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Current revision

rat LDHA in complex with 2-((4-(4-((3-((2-methyl-1,3-benzothiazol-6yl) amino)-3-oxo-propyl)amino)-4-oxo-butyl)phenyl)methyl)propanedioic acid

PDB ID 4ajo

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