6ix4: Difference between revisions

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<StructureSection load='6ix4' size='340' side='right'caption='[[6ix4]], [[Resolution|resolution]] 1.51&Aring;' scene=''>
<StructureSection load='6ix4' size='340' side='right'caption='[[6ix4]], [[Resolution|resolution]] 1.51&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[6ix4]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6IX4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6IX4 FirstGlance]. <br>
<table><tr><td colspan='2'>[[6ix4]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Aspergillus_usamii Aspergillus usamii]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6IX4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6IX4 FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 1.511&#8491;</td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Microsomal_epoxide_hydrolase Microsomal epoxide hydrolase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.3.2.9 3.3.2.9] </span></td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACT:ACETATE+ION'>ACT</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></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=6ix4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ix4 OCA], [http://pdbe.org/6ix4 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6ix4 RCSB], [http://www.ebi.ac.uk/pdbsum/6ix4 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6ix4 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=6ix4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ix4 OCA], [https://pdbe.org/6ix4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6ix4 RCSB], [https://www.ebi.ac.uk/pdbsum/6ix4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6ix4 ProSAT]</span></td></tr>
</table>
</table>
== Function ==
[https://www.uniprot.org/uniprot/T2B4K5_ASPUS T2B4K5_ASPUS]
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Only a few known epoxide hydrolases (EHs) displayed activity towards o-nitrostyrene oxide (4a), presumably owing to the large steric hindrance caused by o-nitro substituent. Therefore, excavating EHs with high activity and enantio- and/or regio-selectivity towards racemic (rac-) 4a is essential but challenging. Here, AuEH2 from Aspergillus usamii was expressed in E. coli BL21(DE3). E. coli/Aueh2, an E. coli transformant expressing AuEH2, possessed EH activities of 16.2-184 U/g wet cell towards rac-styrene oxide (1a) and its derivatives (2a-13a), and the largest enantiomeric ratio of 96 towards rac-4a. The regioselectivity coefficients, beta(R) and beta(S), of AuEH2 were determined to be 99.2% and 98.9%, suggesting that it regiopreferentially attacks the C(beta) in the oxirane rings of (R)- and (S)-4a. Then, the nearly perfect kinetic resolution of 20 mM rac-4a in pure water was carried out using 20 mg/mL wet cells of E. coli/Aueh2 at 25 degrees C for 50 min, retaining (S)-4a with over 99% ee(s) and 48.9% yield(s), while producing (R)-o-nitrophenyl-1,2-ethanediol (4b) with 95.3% ee(p) and 49.8% yield(p). To elucidate the molecular mechanism of AuEH2 with high enantiopreference for (R)-4a, its crystal structure was solved by X-ray diffraction and the molecular docking of AuEH2 with (R)- or (S)-4a was simulated.
Nearly perfect kinetic resolution of racemic o-nitrostyrene oxide by AuEH2, a microsomal epoxide hydrolase from Aspergillus usamii, with high enantio- and regio-selectivity.,Hu D, Hu BC, Wen Z, Zhang D, Liu YY, Zang J, Wu MC Int J Biol Macromol. 2021 Feb 1;169:1-7. doi: 10.1016/j.ijbiomac.2020.12.074. , Epub 2020 Dec 13. PMID:33316339<ref>PMID:33316339</ref>
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 6ix4" style="background-color:#fffaf0;"></div>
==See Also==
*[[Epoxide hydrolase 3D structures|Epoxide hydrolase 3D structures]]
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Aspergillus usamii]]
[[Category: Large Structures]]
[[Category: Large Structures]]
[[Category: Microsomal epoxide hydrolase]]
[[Category: Hou XD]]
[[Category: Hou, X D]]
[[Category: Hu BC]]
[[Category: Hu, B C]]
[[Category: Hu D]]
[[Category: Hu, D]]
[[Category: Rao YJ]]
[[Category: Rao, Y J]]
[[Category: Wu L]]
[[Category: Wu, L]]
[[Category: Wu MC]]
[[Category: Wu, M C]]
[[Category: Alpha and beta protein]]
[[Category: Alpha/beta-hydrolase]]
[[Category: Hydrolase]]
[[Category: Styrene oxide]]
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