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'''Unreleased structure'''


The entry 6vnu is ON HOLD
==X-ray Crystal Structure of Ruthenocenyl-7-Aminocephalosporanic Acid Covalent Acyl-Enzyme Complex with CTX-M-14 E166A Beta-Lactamase==
<StructureSection load='6vnu' size='340' side='right'caption='[[6vnu]], [[Resolution|resolution]] 1.47&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[6vnu]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6VNU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6VNU FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=7G4:ruthenocene'>7G4</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=TDJ:[(1,2,3,4,5-eta)-1-(4-{[carboxy(4-carboxy-5-methylidene-5,6-dihydro-2H-1,3-thiazin-2-yl)methyl]amino}-4-oxobutanoyl)cyclopentadienyl][(1,2,3,4,5-eta)-cyclopentadienyl]ruthenium'>TDJ</scene></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Beta-lactamase Beta-lactamase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.5.2.6 3.5.2.6] </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=6vnu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6vnu OCA], [http://pdbe.org/6vnu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6vnu RCSB], [http://www.ebi.ac.uk/pdbsum/6vnu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6vnu ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Here, we report the antibacterial properties of two metallocenyl (ferrocenyl and ruthenocenyl) 7-aminocephalosporanic acid (7-ACA) antibiotic bioorganometallic conjugates. Continuing a trend we found in our previous studies, the ruthenocenyl conjugate showed greater antibacterial activity than its ferrocenyl counterpart. Compared with the previously published 7-aminodesacetoxycephalosporanic acid (7-ADCA) conjugates, the 3-acetyloxymethyl group significantly improved the compounds' activity. Furthermore, the Rc-7-ACA compound was more active against clinical S. aureus isolates than the ampicillin reference. Antibacterial activity of the two metallocenyl 7-ACA derivatives was further confirmed by scanning electron microscopy (SEM). Using a CTX-M-14 beta-lactamase competition assay based on nitrocefin hydrolysis, we showed that the Rc-7-ACA bound more favorably to CTX-M-14 than its ferrocenyl counterpart, again confirming the superiority of the ruthenocenyl moiety over the ferrocenyl one in interacting with proteins. We also report a 1.47 A resolution crystal structure of Rc-7-ACA in complex with CTX-M-14 E166A mutant, an enzyme sharing a similar active site configuration with penicillin-binding proteins, the molecular target of beta-lactam antibiotics. These results strengthen the case for the antibacterial utility of the Rc and Fc groups.


Authors: Lewandowski, E.M., Jacobs, L.M.C., Chen, Y.
Metallocenyl 7-ACA Conjugates: Antibacterial Activity Studies and Atomic-Resolution X-ray Crystal Structure with CTX-M beta-Lactamase.,Lewandowski EM, Szczupak L, Kowalczyk A, Mendoza G, Arruebo M, Jacobs LMC, Staczek P, Chen Y, Kowalski K Chembiochem. 2020 Mar 17. doi: 10.1002/cbic.202000054. PMID:32182393<ref>PMID:32182393</ref>


Description: X-ray Crystal Structure of Ruthenocenyl-7-Aminocephalosporanic Acid Covalent Acyl-Enzyme Complex with CTX-M-14 E166A Beta-Lactamase
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
<div class="pdbe-citations 6vnu" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Beta-lactamase]]
[[Category: Large Structures]]
[[Category: Chen, Y]]
[[Category: Chen, Y]]
[[Category: Lewandowski, E.M]]
[[Category: Jacobs, L M.C]]
[[Category: Jacobs, L.M.C]]
[[Category: Lewandowski, E M]]
[[Category: Ctx-m-14]]
[[Category: Hydrolase]]
[[Category: Organometallic]]
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