4kwf: Difference between revisions

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{{STRUCTURE_4kwf| PDB=4kwf | SCENE= }}
==Crystal Structure Analysis of ALDH2+ALDiB33==
===Crystal Structure Analysis of ALDH2+ALDiB33===
<StructureSection load='4kwf' size='340' side='right' caption='[[4kwf]], [[Resolution|resolution]] 2.31&Aring;' scene=''>
{{ABSTRACT_PUBMED_24444054}}
== Structural highlights ==
<table><tr><td colspan='2'>[[4kwf]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KWF OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KWF FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=3AK:1-BENZYL-1H-INDOLE-2,3-DIONE'>3AK</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=GAI:GUANIDINE'>GAI</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4kwg|4kwg]], [[4l1o|4l1o]]</td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ALDH2, ALDM ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_dehydrogenase_(NAD(+)) Aldehyde dehydrogenase (NAD(+))], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.2.1.3 1.2.1.3] </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=4kwf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kwf OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4kwf RCSB], [http://www.ebi.ac.uk/pdbsum/4kwf PDBsum]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Aldehyde dehydrogenases (ALDH) participate in multiple metabolic pathways and have been indicated to play a role in several cancerous disease states. Our laboratory is interested in developing novel and selective ALDH inhibitors. We looked to further work recently published by developing a class of isoenzyme-selective inhibitors using similar indole-2,3-diones that exhibit differential inhibition of ALDH1A1, ALDH2, and ALDH3A1. Kinetic and X-ray crystallography data suggest that these inhibitors are competitive against aldehyde binding, forming direct interactions with active-site cysteine residues. The selectivity is precise in that these compounds appear to interact directly with the catalytic nucleophile, Cys243, in ALDH3A1 but not in ALDH2. In ALDH2, the 3-keto group is surrounded by the adjacent Cys301/303. Surprisingly, the orientation of the interaction changes depending on the nature of the substitutions on the basic indole ring structure and correlates well with the observed structure-activity relationships for each ALDH isoenzyme.


==About this Structure==
Development of selective inhibitors for aldehyde dehydrogenases based on substituted indole-2,3-diones.,Kimble-Hill AC, Parajuli B, Chen CH, Mochly-Rosen D, Hurley TD J Med Chem. 2014 Feb 13;57(3):714-22. doi: 10.1021/jm401377v. Epub 2014 Jan 31. PMID:24444054<ref>PMID:24444054</ref>
[[4kwf]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KWF OCA].


==Reference==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
<ref group="xtra">PMID:024444054</ref><references group="xtra"/><references/>
</div>
[[Category: Hurley, T D.]]
== References ==
[[Category: Kimble-Hill, A C.]]
<references/>
__TOC__
</StructureSection>
[[Category: Human]]
[[Category: Hurley, T D]]
[[Category: Kimble-Hill, A C]]
[[Category: Aldh2+aldib33]]
[[Category: Aldh2+aldib33]]
[[Category: Ketone binding]]
[[Category: Ketone binding]]
[[Category: Oxidoreductase-inhibitor complex]]
[[Category: Oxidoreductase-inhibitor complex]]
Retrieved from "https://proteopedia.org/4kwf"