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==The crystal structure of M145A mutant of an epoxide hydrolase from Bacillus megaterium==
==The crystal structure of M145A mutant of an epoxide hydrolase from Bacillus megaterium==
<StructureSection load='4inz' size='340' side='right' caption='[[4inz]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
<StructureSection load='4inz' size='340' side='right'caption='[[4inz]], [[Resolution|resolution]] 1.70&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4inz]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Atcc_14581 Atcc 14581]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4INZ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4INZ FirstGlance]. <br>
<table><tr><td colspan='2'>[[4inz]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Priestia_megaterium Priestia megaterium]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4INZ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4INZ FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</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]] 1.7&#8491;</td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4g00|4g00]], [[4g02|4g02]], [[4io0|4io0]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Pyrimidine-5'-nucleotide_nucleosidase Pyrimidine-5'-nucleotide nucleosidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.2.2.10 3.2.2.10] </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=4inz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4inz OCA], [https://pdbe.org/4inz PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4inz RCSB], [https://www.ebi.ac.uk/pdbsum/4inz PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4inz ProSAT]</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=4inz FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4inz OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4inz RCSB], [http://www.ebi.ac.uk/pdbsum/4inz PDBsum]</span></td></tr>
</table>
</table>
<div style="background-color:#fffaf0;">
== Function ==
== Publication Abstract from PubMed ==
[https://www.uniprot.org/uniprot/G9BEX6_PRIMG G9BEX6_PRIMG]
Optically pure epoxides are essential chiral precursors for the production of (S)-propranolol, (S)-alprenolol, and other beta-adrenergic receptor blocking drugs. Although the enzymatic production of these bulky epoxides has proven difficult, here we report a method to effectively improve the activity of BmEH, an epoxide hydrolase from Bacillus megaterium ECU1001 toward alpha-naphthyl glycidyl ether, the precursor of (S)-propranolol, by eliminating the steric hindrance near the potential product-release site. Using X-ray crystallography, mass spectrum, and molecular dynamics calculations, we have identified an active tunnel for substrate access and product release of this enzyme. The crystal structures revealed that there is an independent product-release site in BmEH that was not included in other reported epoxide hydrolase structures. By alanine scanning, two mutants, F128A and M145A, targeted to expand the potential product-release site displayed 42 and 25 times higher activities toward alpha-naphthyl glycidyl ether than the wild-type enzyme, respectively. These results show great promise for structure-based rational design in improving the catalytic efficiency of industrial enzymes for bulky substrates.
 
Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates.,Kong XD, Yuan S, Li L, Chen S, Xu JH, Zhou J Proc Natl Acad Sci U S A. 2014 Nov 4;111(44):15717-22. doi:, 10.1073/pnas.1404915111. Epub 2014 Oct 20. PMID:25331869<ref>PMID:25331869</ref>


From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
==See Also==
</div>
*[[Epoxide hydrolase 3D structures|Epoxide hydrolase 3D structures]]
== References ==
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Atcc 14581]]
[[Category: Large Structures]]
[[Category: Pyrimidine-5'-nucleotide nucleosidase]]
[[Category: Priestia megaterium]]
[[Category: Kong, X D]]
[[Category: Kong XD]]
[[Category: Xu, J H]]
[[Category: Xu JH]]
[[Category: Zhou, J H]]
[[Category: Zhou JH]]
[[Category: A/b hydrolase fold]]
[[Category: Enzymatic resolution]]
[[Category: Hydrolase]]

Latest revision as of 11:53, 20 March 2024

The crystal structure of M145A mutant of an epoxide hydrolase from Bacillus megateriumThe crystal structure of M145A mutant of an epoxide hydrolase from Bacillus megaterium

Structural highlights

4inz is a 2 chain structure with sequence from Priestia megaterium. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:X-ray diffraction, Resolution 1.7Å
Ligands:,
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

G9BEX6_PRIMG

See Also

4inz, resolution 1.70Å

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