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5l2o

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==Crystal Structure of ALDH1A1 in complex with BUC22==
==Crystal Structure of ALDH1A1 in complex with BUC22==
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<StructureSection load='5l2o' size='340' side='right' caption='[[5l2o]], [[Resolution|resolution]] 2.05&Aring;' scene=''>
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<StructureSection load='5l2o' size='340' side='right'caption='[[5l2o]], [[Resolution|resolution]] 2.05&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[5l2o]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5L2O OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5L2O FirstGlance]. <br>
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<table><tr><td colspan='2'>[[5l2o]] is a 8 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=5L2O OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5L2O FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6ZW:7-(DIETHYLAMINO)-4-METHYL-2H-1-BENZOPYRAN-2-ONE'>6ZW</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=YB:YTTERBIUM+(III)+ION'>YB</scene></td></tr>
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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]] 2.05&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5l13|5l13]], [[5l2m|5l2m]], [[5l2n|5l2n]]</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=6ZW:7-(DIETHYLAMINO)-4-METHYL-2H-1-BENZOPYRAN-2-ONE'>6ZW</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=YB:YTTERBIUM+(III)+ION'>YB</scene></td></tr>
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<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=5l2o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l2o OCA], [http://pdbe.org/5l2o PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5l2o RCSB], [http://www.ebi.ac.uk/pdbsum/5l2o PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5l2o ProSAT]</span></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=5l2o FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5l2o OCA], [https://pdbe.org/5l2o PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5l2o RCSB], [https://www.ebi.ac.uk/pdbsum/5l2o PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5l2o ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/AL1A1_HUMAN AL1A1_HUMAN]] Binds free retinal and cellular retinol-binding protein-bound retinal. Can convert/oxidize retinaldehyde to retinoic acid (By similarity).
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[https://www.uniprot.org/uniprot/AL1A1_HUMAN AL1A1_HUMAN] Binds free retinal and cellular retinol-binding protein-bound retinal. Can convert/oxidize retinaldehyde to retinoic acid (By similarity).
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Aldehyde dehydrogenase 2 (ALDH2), one of 19 ALDH superfamily members, catalyzes the NAD+-dependent oxidation of aldehydes to their respective carboxylic acids. In this study, we further characterized the inhibition of four psoralen and coumarin derivatives toward ALDH2 and compared them to the ALDH2 inhibitor daidzin for selectivity against five ALDH1/2 isoenzymes. Compound 2 (Ki = 19 nM) binds within the aldehyde-binding site of the free enzyme species of ALDH2. Thirty-three structural analogs were examined to develop a stronger SAR profile. Seven compounds maintained or improved upon the selectivity toward one of the five ALDH1/2 isoenzymes, including compound 36, a selective inhibitor for ALDH2 (Ki = 2.4 muM), and compound 32, which was 10-fold selective for ALDH1A1 (Ki = 1.2 muM) versus ALDH1A2. Further medicinal chemistry on the compounds' basic scaffold could enhance the potency and selectivity for ALDH1A1 or ALDH2 and generate chemical probes to examine the unique and overlapping functions of the ALDH1/2 isoenzymes.
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Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives.,Buchman CD, Hurley TD J Med Chem. 2017 Mar 6. doi: 10.1021/acs.jmedchem.6b01825. PMID:28219011<ref>PMID:28219011</ref>
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==See Also==
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*[[Aldehyde dehydrogenase 3D structures|Aldehyde dehydrogenase 3D structures]]
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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 5l2o" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Buchman, C D]]
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[[Category: Homo sapiens]]
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[[Category: Hurley, T D]]
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[[Category: Large Structures]]
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[[Category: Aldh1a1 inhibitor]]
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[[Category: Buchman CD]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Hurley TD]]

Current revision

Crystal Structure of ALDH1A1 in complex with BUC22

PDB ID 5l2o

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