3t42

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<StructureSection load='3t42' size='340' side='right'caption='[[3t42]], [[Resolution|resolution]] 1.28&Aring;' scene=''>
<StructureSection load='3t42' size='340' side='right'caption='[[3t42]], [[Resolution|resolution]] 1.28&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3t42]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3T42 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T42 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3t42]] 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=3T42 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3T42 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3T4:{5-CHLORO-2-[(4-CYANO-3-NITROBENZYL)CARBAMOYL]PHENOXY}ACETIC+ACID'>3T4</scene>, <scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</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]] 1.28&#8491;</td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">AKR1B1, ALDR1 ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=3T4:{5-CHLORO-2-[(4-CYANO-3-NITROBENZYL)CARBAMOYL]PHENOXY}ACETIC+ACID'>3T4</scene>, <scene name='pdbligand=CIT:CITRIC+ACID'>CIT</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Aldehyde_reductase Aldehyde reductase], with EC number [https://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'>[https://proteopedia.org/fgij/fg.htm?mol=3t42 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t42 OCA], [https://pdbe.org/3t42 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t42 RCSB], [https://www.ebi.ac.uk/pdbsum/3t42 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t42 ProSAT]</span></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=3t42 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3t42 OCA], [https://pdbe.org/3t42 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3t42 RCSB], [https://www.ebi.ac.uk/pdbsum/3t42 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3t42 ProSAT]</span></td></tr>
</table>
</table>
== Function ==
== Function ==
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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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[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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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Vibrational Stark effect spectroscopy was used to measure electrostatic fields in the hydrophobic region of the active site of human aldose reductase (hALR2). A new nitrile-containing inhibitor was designed and synthesized, and the X-ray structure of its complex, along with cofactor NADP(+), with wild-type hALR2 was determined at 1.3 A resolution. The nitrile is found to be in the proximity of T113, consistent with a hydrogen bond interaction. Two vibrational absorption peaks were observed at room temperature in the nitrile region when the inhibitor binds to wild-type hALR2, indicating that the nitrile probe experiences two different microenvironments, and these could be empirically separated into a hydrogen-bonded and non-hydrogen-bonded population by comparison with the T113A mutant, in which a hydrogen bond to the nitrile is not present. Classical molecular dynamics simulations based on the structure predict a double-peak distribution in protein electric fields projected along the nitrile probe. The interpretation of these two peaks as a hydrogen bond formation-dissociation process between the probe nitrile group and a nearby amino acid side chain is used to explain the observation of two IR bands, and the simulations were used to investigate the molecular details of this conformational change. Hydrogen bonding complicates the simplest analysis of vibrational frequency shifts as being due solely to electrostatic interactions through the vibrational Stark effect, and the consequences of this complication are discussed.
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Electrostatic Fields near the Active Site of Human Aldose Reductase: 2. New Inhibitors and Complications Caused by Hydrogen Bonds.,Xu L, Cohen AE, Boxer SG Biochemistry. 2011 Oct 4;50(39):8311-22. Epub 2011 Sep 6. PMID:21859105<ref>PMID:21859105</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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<div class="pdbe-citations 3t42" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Aldose reductase 3D structures|Aldose reductase 3D structures]]
*[[Aldose reductase 3D structures|Aldose reductase 3D structures]]
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== References ==
 
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<references/>
 
__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]]
[[Category: Large Structures]]
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[[Category: Boxer, S G]]
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[[Category: Boxer SG]]
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[[Category: Cohen, A E]]
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[[Category: Cohen AE]]
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[[Category: Xu, L]]
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[[Category: Xu L]]
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[[Category: Oxidoreductase-oxidoreductase inhibitor complex]]
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[[Category: Tim barrel]]
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Current revision

Human aldose reductase in complex with a nitrile-containing IDD inhibitor

PDB ID 3t42

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Proteopedia Page Contributors and Editors (what is this?)

OCA

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