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4jir

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==Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat==
==Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat==
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<StructureSection load='4jir' size='340' side='right' caption='[[4jir]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
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<StructureSection load='4jir' size='340' side='right'caption='[[4jir]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4jir]] 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=4JIR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4JIR FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4jir]] 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=4JIR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4JIR 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=EPR:{5-[(2E)-2-METHYL-3-PHENYLPROP-2-EN-1-YLIDENE]-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL}ACETIC+ACID'>EPR</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4gqg|4gqg]], [[4gq0|4gq0]], [[4jih|4jih]], [[4jii|4jii]], [[4i5x|4i5x]]</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=EPR:{5-[(2E)-2-METHYL-3-PHENYLPROP-2-EN-1-YLIDENE]-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL}ACETIC+ACID'>EPR</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<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>
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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=4jir FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jir OCA], [https://pdbe.org/4jir PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4jir RCSB], [https://www.ebi.ac.uk/pdbsum/4jir PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4jir ProSAT]</span></td></tr>
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<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>
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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=4jir FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4jir OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4jir RCSB], [http://www.ebi.ac.uk/pdbsum/4jir PDBsum]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[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.
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The antineoplastic target aldo-keto reductase family member 1B10 (AKR1B10) and the critical polyol pathway enzyme aldose reductase (AKR1B1) share high structural similarity. Crystal structures reported here reveal a surprising Trp112 native conformation stabilized by a specific Gln114-centered hydrogen bond network in the AKR1B10 holoenzyme, and suggest that AKR1B1 inhibitors could retain their binding affinities toward AKR1B10 by inducing Trp112 flip to result in an "AKR1B1-like" active site in AKR1B10, while selective AKR1B10 inhibitors can take advantage of the broader active site of AKR1B10 provided by the native Trp112 side-chain orientation.
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Inhibitor selectivity between aldo-keto reductase superfamily members AKR1B10 and AKR1B1: Role of Trp112 (Trp111).,Zhang L, Zhang H, Zhao Y, Li Z, Chen S, Zhai J, Chen Y, Xie W, Wang Z, Li Q, Zheng X, Hu X FEBS Lett. 2013 Oct 4. pii: S0014-5793(13)00726-6. doi:, 10.1016/j.febslet.2013.09.031. PMID:24100137<ref>PMID:24100137</ref>
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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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==See Also==
==See Also==
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*[[Aldose Reductase|Aldose Reductase]]
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*[[Aldose reductase 3D structures|Aldose reductase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Aldehyde reductase]]
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[[Category: Homo sapiens]]
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[[Category: Human]]
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[[Category: Large Structures]]
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[[Category: Chen, K]]
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[[Category: Chen K]]
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[[Category: Hu, X]]
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[[Category: Hu X]]
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[[Category: Zhai, J]]
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[[Category: Zhai J]]
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[[Category: Zhang, H]]
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[[Category: Zhang H]]
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[[Category: Zhang, L]]
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[[Category: Zhang L]]
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[[Category: Zhao, Y]]
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[[Category: Zhao Y]]
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[[Category: Zheng, X]]
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[[Category: Zheng X]]
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[[Category: Oxidoreductase]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Tim barrel]]
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Current revision

Crystal Structure Of Aldose Reductase (AKR1B1) Complexed With NADP+ And Epalrestat

PDB ID 4jir

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