3o86: Difference between revisions

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-{{Seed}}
-[[Image:3o86.jpg|left|200px]]
-<!--
+==Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor==
-The line below this paragraph, containing "STRUCTURE_3o86", creates the "Structure Box" on the page.
+<StructureSection load='3o86' size='340' side='right'caption='[[3o86]], [[Resolution|resolution]] 1.60&Aring;' scene=''>
-You may change the PDB parameter (which sets the PDB file loaded into the applet)
+== Structural highlights ==
-or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
+<table><tr><td colspan='2'>[[3o86]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_K-12 Escherichia coli K-12]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3O86 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3O86 FirstGlance]. <br>
-or leave the SCENE parameter empty for the default display.
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.6&#8491;</td></tr>
--->
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BSF:{[(BENZYLSULFONYL)AMINO]METHYL}BORONIC+ACID'>BSF</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
-{{STRUCTURE_3o86|  PDB=3o86  |  SCENE=  }}
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3o86 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3o86 OCA], [https://pdbe.org/3o86 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3o86 RCSB], [https://www.ebi.ac.uk/pdbsum/3o86 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3o86 ProSAT]</span></td></tr>
+</table>
+== Function ==
+[https://www.uniprot.org/uniprot/AMPC_ECOLI AMPC_ECOLI] This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+We investigated a series of sulfonamide boronic acids that resulted from the merging of two unrelated AmpC beta-lactamase inhibitor series. The new boronic acids differed in the replacement of the canonical carboxamide, found in all penicillin and cephalosporin antibiotics, with a sulfonamide. Surprisingly, these sulfonamides had a highly distinct structure-activity relationship from the previously explored carboxamides, high ligand efficiencies (up to 0.91), and K(i) values down to 25 nM and up to 23 times better for smaller analogues. Conversely, K(i) values were 10-20 times worse for larger molecules than in the carboxamide congener series. X-ray crystal structures (1.6-1.8 A) of AmpC with three of the new sulfonamides suggest that this altered structure-activity relationship results from the different geometry and polarity of the sulfonamide versus the carboxamide. The most potent inhibitor reversed beta-lactamase-mediated resistance to third generation cephalosporins, lowering their minimum inhibitory concentrations up to 32-fold in cell culture.
-===Crystal structure of AmpC beta-lactamase in complex with a sulfonamide boronic acid inhibitor===
+Design, Synthesis, Crystal Structures, and Antimicrobial Activity of Sulfonamide Boronic Acids as beta-Lactamase Inhibitors.,Eidam O, Romagnoli C, Caselli E, Babaoglu K, Pohlhaus DT, Karpiak J, Bonnet R, Shoichet BK, Prati F J Med Chem. 2010 Oct 14. PMID:20945905<ref>PMID:20945905</ref>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 3o86" style="background-color:#fffaf0;"></div>
-<!--
+==See Also==
-The line below this paragraph, {{ABSTRACT_PUBMED_20945905}}, adds the Publication Abstract to the page
+*[[Beta-lactamase 3D structures|Beta-lactamase 3D structures]]
-(as it appears on PubMed at http://www.pubmed.gov), where 20945905 is the PubMed ID number.
+== References ==
--->
+<references/>
-{{ABSTRACT_PUBMED_20945905}}
+__TOC__
+</StructureSection>
-==About this Structure==
+[[Category: Escherichia coli K-12]]
-O86 is a 2 chains structure with sequences from [http://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3O86 OCA].
+[[Category: Large Structures]]
+[[Category: Eidam O]]
-==Reference==
+[[Category: Karpiak J]]
-<ref group="xtra">PMID:20945905</ref><references group="xtra"/>
+[[Category: Romagnoli C]]
-[[Category: Beta-lactamase]]
+[[Category: Shoichet BK]]
-[[Category: Escherichia coli]]
-[[Category: Eidam, O.]]
-[[Category: Karpiak, J.]]
-[[Category: Romagnoli, C.]]
-[[Category: Shoichet, B K.]]
-[[Category: Cephalosporinase]]
-[[Category: Class c]]
-[[Category: Contains alpha helices and a beta sandwich / beta-lactamase-like fold / ampc beta-lactamase]]
-[[Category: Hydrolase]]
-''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Nov  3 11:12:43 2010''