6s1s: Difference between revisions

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'''Unreleased structure'''


The entry 6s1s is ON HOLD  until Paper Publication
==Crystal structure of AmpC from Pseudomonas aeruginosa in complex with [3-(2-carboxyvinyl)phenyl]boronic acid] inhibitor==
<StructureSection load='6s1s' size='340' side='right'caption='[[6s1s]], [[Resolution|resolution]] 1.78&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[6s1s]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6S1S OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6S1S FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KRT:(~{E})-3-[3-(dihydroxyboranyl)phenyl]prop-2-enoic+acid'>KRT</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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=6s1s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6s1s OCA], [http://pdbe.org/6s1s PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6s1s RCSB], [http://www.ebi.ac.uk/pdbsum/6s1s PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6s1s ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Worldwide dissemination of pathogens resistant to almost all available antibiotics represent a real problem preventing efficient treatment of infectious diseases. Among antimicrobial used in therapy, beta-lactam antibiotics represent 40% thus playing a crucial role in the management of infections treatment. We report a small series of phenylboronic acids derivatives (BAs) active against class A carbapenemases KPC-2 and GES-5, and class C cephalosporinases AmpC. The inhibitory profile of our BAs against class A and C was investigated by means of molecular docking, enzyme kinetics and X-ray crystallography. We were interested in the mechanism of recognition among class A and class C to direct the design of broad serine beta-Lactamases (SBLs) inhibitors. Molecular modeling calculations vs GES-5 and crystallographic studies vs AmpC reasoned, respectively, the ortho derivative 2 and the meta derivative 3 binding affinity. The ability of our BAs to protect beta-lactams from BLs hydrolysis was determined in biological assays conducted against clinical strains: Fractional inhibitory concentration index (FICI) tests confirmed their ability to be synergic with beta-lactams thus restoring susceptibility to meropenem. Considering the obtained results and the lack of cytotoxicity, our derivatives represent validated probe for the design of SBLs inhibitors.


Authors: Kekez, I., Vicario, M., Bellio, P., Tosoni, E., Celenza, G., Blazquez, J., Tondi, D., Cendron, L.
Phenylboronic Acids Probing Molecular Recognition against Class A and Class C beta-lactamases.,Linciano P, Vicario M, Kekez I, Bellio P, Celenza G, Martin-Blecua I, Blazquez J, Cendron L, Tondi D Antibiotics (Basel). 2019 Sep 30;8(4). pii: antibiotics8040171. doi:, 10.3390/antibiotics8040171. PMID:31574990<ref>PMID:31574990</ref>


Description: Crystal structure of AmpC from Pseudomonas aeruginosa in complex with [3-(2-carboxyvinyl)phenyl]boronic acid] inhibitor
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
<div class="pdbe-citations 6s1s" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Beta-lactamase]]
[[Category: Large Structures]]
[[Category: Bellio, P]]
[[Category: Blazquez, J]]
[[Category: Blazquez, J]]
[[Category: Celenza, G]]
[[Category: Cendron, L]]
[[Category: Kekez, I]]
[[Category: Kekez, I]]
[[Category: Tondi, D]]
[[Category: Tosoni, E]]
[[Category: Tosoni, E]]
[[Category: Celenza, G]]
[[Category: Cendron, L]]
[[Category: Bellio, P]]
[[Category: Vicario, M]]
[[Category: Vicario, M]]
[[Category: Tondi, D]]
[[Category: Ampc]]
[[Category: Complex]]
[[Category: Hydrolase]]
[[Category: Inhibitor]]
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