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New page: '''Unreleased structure''' The entry 8ej0 is ON HOLD Authors: Bayaraa, T., Lonhienne, T., Guddat, L.W. Description: Crystal structure of Fe-S cluster-dependent dehydratase from Paralca...
 
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'''Unreleased structure'''


The entry 8ej0 is ON HOLD
==Crystal structure of Fe-S cluster-dependent dehydratase from Paralcaligenes ureilyticus in complex with Mg==
<StructureSection load='8ej0' size='340' side='right'caption='[[8ej0]], [[Resolution|resolution]] 2.59&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[8ej0]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Paralcaligenes_ureilyticus Paralcaligenes ureilyticus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8EJ0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8EJ0 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]] 2.59&#8491;</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=8ej0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8ej0 OCA], [https://pdbe.org/8ej0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8ej0 RCSB], [https://www.ebi.ac.uk/pdbsum/8ej0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8ej0 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/A0A4R3LQ44_9BURK A0A4R3LQ44_9BURK]
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Enzyme-catalyzed reaction cascades play an increasingly important role for the sustainable manufacture of diverse chemicals from renewable feedstocks. For instance, dehydratases from the ilvD/EDD superfamily have been embedded into a cascade to convert glucose via pyruvate to isobutanol, a platform chemical for the production of aviation fuels and other valuable materials. These dehydratases depend on the presence of both a Fe-S cluster and a divalent metal ion for their function. However, they also represent the rate-limiting step in the cascade. Here, catalytic parameters and the crystal structure of the dehydratase from Paralcaligenes ureilyticus (PuDHT, both in presence of Mg(2+) and Mn(2+) ) were investigated. Rate measurements demonstrate that the presence of stoichiometric concentrations Mn(2+) promotes higher activity than Mg(2+) , but at high concentrations the former inhibits the activity of PuDHT. Molecular dynamics simulations identify the position of a second binding site for the divalent metal ion. Only binding of Mn(2+) (not Mg(2+) ) to this site affects the ligand environment of the catalytically essential divalent metal binding site, thus providing insight into an inhibitory mechanism of Mn(2+) at higher concentrations. Furthermore, in silico docking identified residues that play a role in determining substrate binding and selectivity. The combined data inform engineering approaches to design an optimal dehydratase for the cascade.


Authors: Bayaraa, T., Lonhienne, T., Guddat, L.W.
Structural and Functional Insight into the Mechanism of the Fe-S Cluster-Dependent Dehydratase from Paralcaligenes ureilyticus.,Bayaraa T, Lonhienne T, Sutiono S, Melse O, Bruck TB, Marcellin E, Bernhardt PV, Boden M, Harmer JR, Sieber V, Guddat LW, Schenk G Chemistry. 2023 Feb 10;29(9):e202203140. doi: 10.1002/chem.202203140. Epub 2022 , Dec 27. PMID:36385513<ref>PMID:36385513</ref>


Description: Crystal structure of Fe-S cluster-dependent dehydratase from Paralcaligenes ureilyticus in complex with Mg
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
[[Category: Bayaraa, T]]
<div class="pdbe-citations 8ej0" style="background-color:#fffaf0;"></div>
[[Category: Lonhienne, T]]
== References ==
[[Category: Guddat, L.W]]
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Paralcaligenes ureilyticus]]
[[Category: Bayaraa T]]
[[Category: Guddat LW]]
[[Category: Lonhienne T]]
Retrieved from "https://proteopedia.org/8ej0"