6s1s: Difference between revisions
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==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]] 1.78Å' 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. | |||
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> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </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: Vicario, M]] | [[Category: Vicario, M]] | ||
[[Category: | [[Category: Ampc]] | ||
[[Category: Complex]] | |||
[[Category: Hydrolase]] | |||
[[Category: Inhibitor]] | |||
Revision as of 05:26, 10 October 2019
Crystal structure of AmpC from Pseudomonas aeruginosa in complex with [3-(2-carboxyvinyl)phenyl]boronic acid] inhibitor
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