4aj4: Difference between revisions

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<StructureSection load='4aj4' size='340' side='right'caption='[[4aj4]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
<StructureSection load='4aj4' size='340' side='right'caption='[[4aj4]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4aj4]] 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=4AJ4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AJ4 FirstGlance]. <br>
<table><tr><td colspan='2'>[[4aj4]] 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=4AJ4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4AJ4 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene>, <scene name='pdbligand=VAB:4-OXO-4-{[2-(PROP-2-EN-1-YLSULFANYL)-1,3-BENZOTHIAZOL-6-YL]AMINO}BUTANOIC+ACID'>VAB</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]] 1.9&#8491;</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]], [[4aj2|4aj2]], [[4aje|4aje]], [[4ajh|4ajh]], [[4aji|4aji]], [[4ajj|4ajj]], [[4ajk|4ajk]], [[4ajl|4ajl]], [[4ajn|4ajn]], [[4ajo|4ajo]], [[4ajp|4ajp]]</div></td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=MLI:MALONATE+ION'>MLI</scene>, <scene name='pdbligand=VAB:4-OXO-4-{[2-(PROP-2-EN-1-YLSULFANYL)-1,3-BENZOTHIAZOL-6-YL]AMINO}BUTANOIC+ACID'>VAB</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=4aj4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4aj4 OCA], [https://pdbe.org/4aj4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4aj4 RCSB], [https://www.ebi.ac.uk/pdbsum/4aj4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4aj4 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=4aj4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4aj4 OCA], [https://pdbe.org/4aj4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4aj4 RCSB], [https://www.ebi.ac.uk/pdbsum/4aj4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4aj4 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&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 4aj4" 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: Hassall, G]]
[[Category: Davies G]]
[[Category: Tart, J]]
[[Category: Hassall G]]
[[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]]

Latest revision as of 10:14, 1 May 2024

rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acidrat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid

Structural highlights

4aj4 is a 4 chain structure with sequence from Rattus norvegicus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.9Å
Ligands:,
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

LDHA_RAT

See Also

4aj4, resolution 1.90Å

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