7wyg: Difference between revisions

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'''Unreleased structure'''


The entry 7wyg is ON HOLD  until Paper Publication
==Crystal structure of P450BSbeta-L78I/Q85H/G290I variant in complex with palmitic acid.==
<StructureSection load='7wyg' size='340' side='right'caption='[[7wyg]], [[Resolution|resolution]] 2.00&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[7wyg]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Bacillus_subtilis Bacillus subtilis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7WYG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7WYG FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=HEM:PROTOPORPHYRIN+IX+CONTAINING+FE'>HEM</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=PAM:PALMITOLEIC+ACID'>PAM</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</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=7wyg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7wyg OCA], [https://pdbe.org/7wyg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7wyg RCSB], [https://www.ebi.ac.uk/pdbsum/7wyg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7wyg ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/A0A164W6Q6_BACIU A0A164W6Q6_BACIU]
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Catalytic selective hydroxylation of unactivated aliphatic (sp(3) ) C-H bonds without a directing group represents a formidable task for synthetic chemists. Through directed evolution of P450(BSbeta) hydroxylase, we realize oxyfunctionalization of unactivated C-H bonds in a broad spectrum of aliphatic carboxylic acids with varied chain lengths, functional groups and (hetero-)aromatic moieties in a highly chemo-, regio- and enantioselective fashion (&gt;30 examples, Cbeta/Calpha&gt;20 : 1, &gt;99 % ee). The X-ray structure of the evolved variant, P450(BSbeta) -L78I/Q85H/G290I, in complex with palmitic acid well rationalizes the experimentally observed regio- and enantioselectivity, and also reveals a reduced catalytic pocket volume that accounts for the increased reactivity with smaller substrates. This work showcases the potential of employing a biocatalyst to enable a chemical transformation that is particularly challenging by chemical methods.


Authors: Li, F., He, C., Wang, X.
Biocatalytic Enantioselective beta-Hydroxylation of Unactivated C-H Bonds in Aliphatic Carboxylic Acids.,Zhang K, Yu A, Chu X, Li F, Liu J, Liu L, Bai WJ, He C, Wang X Angew Chem Int Ed Engl. 2022 Jul 11;61(28):e202204290. doi: , 10.1002/anie.202204290. Epub 2022 May 23. PMID:35536725<ref>PMID:35536725</ref>


Description: Crystal structure of P450BSbeta-L78I/Q85H/G290I variant in complex with palmitic acid.
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Li, F]]
<div class="pdbe-citations 7wyg" style="background-color:#fffaf0;"></div>
[[Category: He, C]]
== References ==
[[Category: Wang, X]]
<references/>
__TOC__
</StructureSection>
[[Category: Bacillus subtilis]]
[[Category: Large Structures]]
[[Category: He C]]
[[Category: Li F]]
[[Category: Wang X]]
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