|
|
| (2 intermediate revisions not shown.) |
| Line 3: |
Line 3: |
| | <StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution|resolution]] 0.87Å' scene=''> | | <StructureSection load='4qxi' size='340' side='right'caption='[[4qxi]], [[Resolution|resolution]] 0.87Å' scene=''> |
| | == Structural highlights == | | == Structural highlights == |
| - | <table><tr><td colspan='2'>[[4qxi]] 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=4QXI OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4QXI FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[4qxi]] 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=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"><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> | + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 0.867Å</td></tr> |
| - | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[1us0|1us0]], [[2iki|2iki]]</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='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=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> |
| - | <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=4qxi FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4qxi OCA], [http://pdbe.org/4qxi PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4qxi RCSB], [http://www.ebi.ac.uk/pdbsum/4qxi PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4qxi 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. |
| | <div style="background-color:#fffaf0;"> | | <div style="background-color:#fffaf0;"> |
| | == Publication Abstract from PubMed == | | == Publication Abstract from PubMed == |
| Line 28: |
Line 26: |
| | __TOC__ | | __TOC__ |
| | </StructureSection> | | </StructureSection> |
| - | [[Category: Aldehyde reductase]] | + | [[Category: Homo sapiens]] |
| - | [[Category: Human]]
| + | |
| | [[Category: Large Structures]] | | [[Category: Large Structures]] |
| - | [[Category: Cousido-Siah, A]] | + | [[Category: Cousido-Siah A]] |
| - | [[Category: Fanfrlik, J]] | + | [[Category: Fanfrlik J]] |
| - | [[Category: Hobza, P]] | + | [[Category: Hobza P]] |
| - | [[Category: Mitschler, A]] | + | [[Category: Mitschler A]] |
| - | [[Category: Podjarny, A D]] | + | [[Category: Podjarny AD]] |
| - | [[Category: Ruiz, F X]] | + | [[Category: Ruiz FX]] |
| - | [[Category: Aldose reductase]]
| + | |
| - | [[Category: Cytosolic]]
| + | |
| - | [[Category: Diabetes]]
| + | |
| - | [[Category: Halogenated compound]]
| + | |
| - | [[Category: Oxidoreductase]]
| + | |
| - | [[Category: Tim barrel]]
| + | |
| Structural highlights
Function
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.
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[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
See Also
References
- ↑ 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. The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition. ACS Chem Biol. 2015 Jul 17;10(7):1637-42. doi: 10.1021/acschembio.5b00151. Epub, 2015 May 6. PMID:25919404 doi:http://dx.doi.org/10.1021/acschembio.5b00151
|
