View source for 9dtk


==Crystal structure of UDP-N-acetylenolpyruvoylglucosamine reductase (MurB) from Brucella ovis==
<StructureSection load='9dtk' size='340' side='right'caption='[[9dtk]], [[Resolution|resolution]] 2.27&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[9dtk]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Brucella_ovis_ATCC_25840 Brucella ovis ATCC 25840]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9DTK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9DTK 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]] 2.27&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EPU:URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOSAMINYL)+BUTYRIC+ACID'>EPU</scene>, <scene name='pdbligand=FAD:FLAVIN-ADENINE+DINUCLEOTIDE'>FAD</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'>[https://proteopedia.org/fgij/fg.htm?mol=9dtk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9dtk OCA], [https://pdbe.org/9dtk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9dtk RCSB], [https://www.ebi.ac.uk/pdbsum/9dtk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9dtk ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/MURB_BRUO2 MURB_BRUO2] Cell wall formation.
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The peptidoglycan biosynthetic pathway involves a series of enzymatic reactions in which UDP-N-acetylglucosamine-enolpyruvate reductase (MurB) plays a crucial role in catalyzing the conversion of UDP-N-acetylglucosamine-enolpyruvate (UNAGEP) to UDP-N-acetylmuramic acid. This reaction relies on NADPH and FAD and, since MurB is not found in eukaryotes, it is an attractive target for the development of antimicrobials. MurB from Brucella ovis, the causative agent of brucellosis in sheep, is characterized here. The FAD cofactor in MurB of B. ovis is reduced to the hydroquinone state without semiquinone stabilization with an estimated E(ox/hq) of -260 mV. MurB from B. ovis catalyzes the oxidation of NADPH in a slow process that is positively influenced by the presence of the second product, UNAGEP. The crystallographic structure of the MurB(ox):UNAGEP complex confirms its folding into three domains and the binding of UNAGEP, positioning its enolpyruvyl group for hydride transfer from FAD. MurB shows a complex thermal unfolding pathway that is influenced by UNAGEP and NADP(+), confirming its ability to bind both molecules. Molecular dynamics (MD) simulations predict that the nicotinamide of NADP(+) is more stable at the active site than the enolpyruvyl of UNAGEP, and suggests that MurB can simultaneously accommodate NADPH and UNAGEP in the substrate channel, increasing overall protein-ligand flexibility. Sequence and evolutionary analyses show that MurB from B. ovis conserves all motifs predicted to be involved in catalysis within the Type IIa family.

Structural and functional insights into UDP-N-acetylglucosamine-enolpyruvate reductase (MurB) from Brucella ovis.,Minjarez-Saenz M, Rivero M, Correa-Perez V, Boneta S, Suarez P, Polo V, Sadeghi SJ, Yruela I, Martinez-Julvez M, Medina M Arch Biochem Biophys. 2025 Jan 4;765:110288. doi: 10.1016/j.abb.2025.110288. PMID:39761724<ref>PMID:39761724</ref>

From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 9dtk" style="background-color:#fffaf0;"></div>
== References ==
<references/>
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</StructureSection>
[[Category: Brucella ovis ATCC 25840]]
[[Category: Large Structures]]
[[Category: Martinez-Julvez M]]
[[Category: Medina M]]
[[Category: Minjarez-Saenz M]]