3vw9: Difference between revisions

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'''Unreleased structure'''


The entry 3vw9 is ON HOLD
==Human Glyoxalase I with an N-hydroxypyridone inhibitor==
<StructureSection load='3vw9' size='340' side='right'caption='[[3vw9]], [[Resolution|resolution]] 1.47&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3vw9]] 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=3VW9 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3VW9 FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.47&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EPE:4-(2-HYDROXYETHYL)-1-PIPERAZINE+ETHANESULFONIC+ACID'>EPE</scene>, <scene name='pdbligand=HPJ:1-HYDROXY-6-[1-(3-METHOXYPROPYL)-1H-PYRROLO[2,3-B]PYRIDIN-5-YL]-4-PHENYLPYRIDIN-2(1H)-ONE'>HPJ</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=3vw9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3vw9 OCA], [https://pdbe.org/3vw9 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3vw9 RCSB], [https://www.ebi.ac.uk/pdbsum/3vw9 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3vw9 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/LGUL_HUMAN LGUL_HUMAN] Catalyzes the conversion of hemimercaptal, formed from methylglyoxal and glutathione, to S-lactoylglutathione. Involved in the regulation of TNF-induced transcriptional activity of NF-kappa-B.<ref>PMID:19199007</ref>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
We conducted a high throughput screening for glyoxalase I (GLO1) inhibitors and identified 4,6-diphenyl-N-hydroxypyridone as a lead compound. Using a binding model of the lead and public X-ray coordinates of GLO1 enzymes complexed with glutathione analogues, we designed 4-(7-azaindole)-substituted 6-phenyl-N-hydroxypyridones. 7-Azaindole's 7-nitrogen was expected to interact with a water network, resulting in an interaction with the protein. We validated this inhibitor design by comparing its structure-activity relationship (SAR) with that of corresponding indole derivatives, by analyzing the binding mode with X-ray crystallography and by evaluating its thermodynamic binding parameters.


Authors: Fukami, T.A., Irie, M., Matsuura, T.
Design and evaluation of azaindole-substituted N-hydroxypyridones as glyoxalase I inhibitors.,Chiba T, Ohwada J, Sakamoto H, Kobayashi T, Fukami TA, Irie M, Miura T, Ohara K, Koyano H Bioorg Med Chem Lett. 2012 Dec 15;22(24):7486-9. doi: 10.1016/j.bmcl.2012.10.045., Epub 2012 Oct 17. PMID:23122816<ref>PMID:23122816</ref>


Description: human Glyoxalase I with an N-hydroxypyridone inhibitor
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 3vw9" style="background-color:#fffaf0;"></div>
 
==See Also==
*[[Glyoxalase 3D structures|Glyoxalase 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Large Structures]]
[[Category: Fukami TA]]
[[Category: Irie M]]
[[Category: Matsuura T]]
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