View source for 7bql


==The crystal structure of PdxI complex with the Alder-ene adduct==
<StructureSection load='7bql' size='340' side='right'caption='[[7bql]], [[Resolution|resolution]] 2.40&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[7bql]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Aspergillus_bombycis Aspergillus bombycis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7BQL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BQL FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.396&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=F5F:3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethyl-cyclohexyl]-4-oxidanyl-1H-pyridin-2-one'>F5F</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=7bql FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7bql OCA], [https://pdbe.org/7bql PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7bql RCSB], [https://www.ebi.ac.uk/pdbsum/7bql PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7bql ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/A0A1F8A906_9EURO A0A1F8A906_9EURO] 
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
An ongoing challenge in chemical research is to design catalysts that select the outcomes of the reactions of complex molecules. Chemists rely on organocatalysts or transition metal catalysts to control stereoselectivity, regioselectivity and periselectivity (selectivity among possible pericyclic reactions). Nature achieves these types of selectivity with a variety of enzymes such as the recently discovered pericyclases-a family of enzymes that catalyse pericyclic reactions(1). Most characterized enzymatic pericyclic reactions have been cycloadditions, and it has been difficult to rationalize how the observed selectivities are achieved(2-13). Here we report the discovery of two homologous groups of pericyclases that catalyse distinct reactions: one group catalyses an Alder-ene reaction that was, to our knowledge, previously unknown in biology; the second catalyses a stereoselective hetero-Diels-Alder reaction. Guided by computational studies, we have rationalized the observed differences in reactivities and designed mutant enzymes that reverse periselectivities from Alder-ene to hetero-Diels-Alder and vice versa. A combination of in vitro biochemical characterizations, computational studies, enzyme co-crystal structures, and mutational studies illustrate how high regioselectivity and periselectivity are achieved in nearly identical active sites.

An enzymatic Alder-ene reaction.,Ohashi M, Jamieson CS, Cai Y, Tan D, Kanayama D, Tang MC, Anthony SM, Chari JV, Barber JS, Picazo E, Kakule TB, Cao S, Garg NK, Zhou J, Houk KN, Tang Y Nature. 2020 Oct;586(7827):64-69. doi: 10.1038/s41586-020-2743-5. Epub 2020 Sep, 30. PMID:32999480<ref>PMID:32999480</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 7bql" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Aspergillus bombycis]]
[[Category: Large Structures]]
[[Category: Cai YJ]]
[[Category: Ohashi M]]
[[Category: Tang Y]]
[[Category: Zhou JH]]