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6isv

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Current revision (10:35, 27 March 2024) (edit) (undo)
 
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<StructureSection load='6isv' size='340' side='right'caption='[[6isv]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
<StructureSection load='6isv' size='340' side='right'caption='[[6isv]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[6isv]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_22600_[[endomyces_geotrichum]] Atcc 22600 [[endomyces geotrichum]]]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ISV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ISV FirstGlance]. <br>
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<table><tr><td colspan='2'>[[6isv]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Geotrichum_candidum Geotrichum candidum]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ISV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ISV 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=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 2.5&#8491;</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=6isv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6isv OCA], [http://pdbe.org/6isv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6isv RCSB], [http://www.ebi.ac.uk/pdbsum/6isv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6isv ProSAT]</span></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=NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE'>NAD</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=6isv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6isv OCA], [https://pdbe.org/6isv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6isv RCSB], [https://www.ebi.ac.uk/pdbsum/6isv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6isv ProSAT]</span></td></tr>
</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/M5A8V4_GEOCN M5A8V4_GEOCN]
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Aliphatic ketones, such as 2-butanone and 3-hexanone, with only one carbon difference among side chains adjacent to the carbonyl carbon are difficult to be reduced enantioselectively. In this study, we utilized an acetophenone reductase from Geotrichum candidum NBRC 4597 (GcAPRD) to reduce challenging aliphatic ketones such as 2-butanone (methyl ethyl ketone) and 3-hexanone (ethyl propyl ketone) to their corresponding (S)-alcohols with 94% ee and &gt; 99% ee, respectively. Through crystallographic structure determination, it was suggested that residue Trp288 limit the size of the small binding pocket. Docking simulations imply that Trp288 plays an important role to form a C-Hcdots, three dots, centeredpi interaction for proper orientation of ketones in the pro-S binding pose in order to produce (S)-alcohols. The excellent (S)-enantioselectivity is due to a non-productive pro-R binding pose, consistent with the observation that the (R)-alcohol acts as an inhibitor of (S)-alcohol oxidation.
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Structural basis for a highly (S)-enantioselective reductase towards aliphatic ketones with only one carbon difference between side chain.,Koesoema AA, Sugiyama Y, Xu Z, Standley DM, Senda M, Senda T, Matsuda T Appl Microbiol Biotechnol. 2019 Dec;103(23-24):9543-9553. doi:, 10.1007/s00253-019-10093-w. Epub 2019 Nov 15. PMID:31482280<ref>PMID:31482280</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 6isv" 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: Geotrichum candidum]]
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Koesoema, A A]]
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[[Category: Koesoema AA]]
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[[Category: Matsuda, T]]
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[[Category: Matsuda T]]
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[[Category: Senda, M]]
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[[Category: Senda M]]
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[[Category: Senda, T]]
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[[Category: Senda T]]
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[[Category: Sugiyama, Y]]
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[[Category: Sugiyama Y]]
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[[Category: Nad binding]]
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[[Category: Oxidoreductase]]
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Current revision

Structure of acetophenone reductase from Geotrichum candidum NBRC 4597 in complex with NAD

PDB ID 6isv

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