3vw9

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[[Image:3vw9.jpg|left|200px]]
 
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{{STRUCTURE_3vw9| PDB=3vw9 | SCENE= }}
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==Human Glyoxalase I with an N-hydroxypyridone inhibitor==
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<StructureSection load='3vw9' size='340' side='right'caption='[[3vw9]], [[Resolution|resolution]] 1.47&Aring;' scene=''>
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== Structural highlights ==
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<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>
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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]] 1.47&#8491;</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=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>
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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=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>
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</table>
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== Function ==
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[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>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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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.
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===Human Glyoxalase I with an N-hydroxypyridone inhibitor===
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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>
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{{ABSTRACT_PUBMED_23122816}}
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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 3vw9" style="background-color:#fffaf0;"></div>
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==About this Structure==
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==See Also==
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[[3vw9]] 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=3VW9 OCA].
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*[[Glyoxalase 3D structures|Glyoxalase 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Lactoylglutathione lyase]]
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[[Category: Large Structures]]
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[[Category: Fukami, T A.]]
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[[Category: Fukami TA]]
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[[Category: Irie, M.]]
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[[Category: Irie M]]
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[[Category: Matsuura, T.]]
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[[Category: Matsuura T]]
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[[Category: Glyoxalase]]
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[[Category: Lyase-lyase inhibitor complex]]
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Current revision

Human Glyoxalase I with an N-hydroxypyridone inhibitor

PDB ID 3vw9

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