3g5e: Difference between revisions

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==Human aldose reductase complexed with IDD 740 inhibitor==
==Human aldose reductase complexed with IDD 740 inhibitor==
<StructureSection load='3g5e' size='340' side='right' caption='[[3g5e]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
<StructureSection load='3g5e' size='340' side='right'caption='[[3g5e]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[3g5e]] is a 1 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=3G5E OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3G5E FirstGlance]. <br>
<table><tr><td colspan='2'>[[3g5e]] is a 1 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=3G5E OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3G5E FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=Q74:2-(3-((4,5,7-TRIFLUOROBENZO[D]THIAZOL-2-YL)METHYL)-1H-PYRROLO[2,3-B]PYRIDIN-1-YL)ACETIC+ACID'>Q74</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]] 1.8&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1z3n|1z3n]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=NDP:NADPH+DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NDP</scene>, <scene name='pdbligand=Q74:2-(3-((4,5,7-TRIFLUOROBENZO[D]THIAZOL-2-YL)METHYL)-1H-PYRROLO[2,3-B]PYRIDIN-1-YL)ACETIC+ACID'>Q74</scene></td></tr>
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">AKR1B1, ALDR1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=3g5e FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3g5e OCA], [https://pdbe.org/3g5e PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3g5e RCSB], [https://www.ebi.ac.uk/pdbsum/3g5e PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3g5e ProSAT]</span></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=1.1.1.21 1.1.1.21] </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=3g5e FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3g5e OCA], [http://pdbe.org/3g5e PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3g5e RCSB], [http://www.ebi.ac.uk/pdbsum/3g5e PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3g5e ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
[[http://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN]] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.  
[https://www.uniprot.org/uniprot/ALDR_HUMAN ALDR_HUMAN] Catalyzes the NADPH-dependent reduction of a wide variety of carbonyl-containing compounds to their corresponding alcohols with a broad range of catalytic efficiencies.
== Evolutionary Conservation ==
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
[[Image:Consurf_key_small.gif|200px|right]]
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3g5e ConSurf].
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3g5e ConSurf].
<div style="clear:both"></div>
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Efforts to identify treatments for chronic diabetic complications have resulted in the discovery of a novel series of highly potent and selective [3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridin-1-yl]ac etic acid aldose reductase inhibitors. The lead candidate, [6-methyl-3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridi n-1-yl]acetic acid example 16, inhibits aldose reductase with an IC50 of 8 nM, while being inactive against aldehyde reductase (IC50&gt;100 microM), a related enzyme involved in the detoxification of reactive aldehydes.
Discovery of [3-(4,5,7-trifluoro-benzothiazol-2-ylmethyl)-pyrrolo[2,3-b]pyridin-1-yl]ac etic acids as highly potent and selective inhibitors of aldose reductase for treatment of chronic diabetic complications.,Van Zandt MC, Doan B, Sawicki DR, Sredy J, Podjarny AD Bioorg Med Chem Lett. 2009 Apr 1;19(7):2006-8. Epub 2009 Feb 12. PMID:19250825<ref>PMID:19250825</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 3g5e" style="background-color:#fffaf0;"></div>


==See Also==
==See Also==
*[[Aldose Reductase|Aldose Reductase]]
*[[Aldose reductase 3D structures|Aldose reductase 3D structures]]
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Aldehyde reductase]]
[[Category: Homo sapiens]]
[[Category: Human]]
[[Category: Large Structures]]
[[Category: Podjarny, A D]]
[[Category: Podjarny AD]]
[[Category: Zandt, M C.Van]]
[[Category: Van Zandt MC]]
[[Category: Acetylation]]
[[Category: Aldose reductase]]
[[Category: Cataract]]
[[Category: Cytoplasm]]
[[Category: Diabetes]]
[[Category: Inhibition]]
[[Category: Nadp]]
[[Category: Oxidoreductase]]
[[Category: Phosphoprotein]]
[[Category: Polymorphism]]

Latest revision as of 08:26, 20 March 2024

Human aldose reductase complexed with IDD 740 inhibitor

3g5e, resolution 1.80Å

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