4qxi

<StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution|resolution]] 0.87&Aring;' scene=''>

<table><tr><td colspan='2'>[[4qxi]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4QXI OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4QXI FirstGlance]. <br>

</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=I98:{2-[(4-AMINO-2-FLUOROBENZYL)CARBAMOYL]-5-CHLOROPHENOXY}ACETIC+ACID'>I98</scene>, <scene name='pdbligand=NAP:NADP+NICOTINAMIDE-ADENINE-DINUCLEOTIDE+PHOSPHATE'>NAP</scene></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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [https://pdbe.org/4qxi PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [https://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi ProSAT]</span></td></tr>

== Function ==

[[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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== Publication Abstract from PubMed ==

The effect of halogen-to-hydrogen bond substitution on the binding energetics and biological activity of a human aldose reductase inhibitor has been studied using X-ray crystallography, IC50 measurements, advanced binding free energy calculations, and simulations. The replacement of Br or I atoms by an amine (NH2) group has not induced changes in the original geometry of the complex, which made it possible to study the isolated features of selected noncovalent interactions in a biomolecular complex.

The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.,Fanfrlik J, Ruiz FX, Kadlcikova A, Rezac J, Cousido-Siah A, Mitschler A, Haldar S, Lepsik M, Kolar MH, Majer P, Podjarny AD, Hobza P ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub, 2015 May 6. PMID:25919404<ref>PMID:25919404</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>

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<div class="pdbe-citations 4qxi" style="background-color:#fffaf0;"></div>

== References ==

<references/>

[[Category: Aldehyde reductase]]

[[Category: Cousido-Siah, A]]

[[Category: Fanfrlik, J]]

[[Category: Hobza, P]]

[[Category: Mitschler, A]]

[[Category: Podjarny, A D]]

[[Category: Ruiz, F X]]

[[Category: Tim barrel]]