7ti2: Difference between revisions
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New page: '''Unreleased structure''' The entry 7ti2 is ON HOLD Authors: Clifton, M.C., Fairman, J.W., Edwards, T.E., Heckler, S.J. Description: Structure of KPC-2 bound to RPX-7063 at 1.75A [[Ca... |
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==Structure of KPC-2 bound to RPX-7063 at 1.75A== | |||
<StructureSection load='7ti2' size='340' side='right'caption='[[7ti2]], [[Resolution|resolution]] 1.75Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[7ti2]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Klebsiella_pneumoniae Klebsiella pneumoniae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7TI2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7TI2 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]] 1.75Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=ZXQ:2-[(3~{R},7~{S})-2-oxidanyl-3-(2-thiophen-2-ylethanoylamino)-4,7-dihydro-3~{H}-1,2-oxaborepin-7-yl]ethanoic+acid'>ZXQ</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=7ti2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ti2 OCA], [https://pdbe.org/7ti2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ti2 RCSB], [https://www.ebi.ac.uk/pdbsum/7ti2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ti2 ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/BLKPC_KLEPN BLKPC_KLEPN] Hydrolyzes carbapenems, penicillins, cephalosporins and monobactams with varying efficiency. | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Early efforts to broaden the spectrum and potency of cyclic boronic acid beta-lactamase inhibitor vaborbactam included a series of 7-membered ring boronates. Exploration of stereoisomers and incorporation of heteroatoms allowed identification of the all-carbon cyclic boronate with substituents trans as the preferred core structure, showing inhibition of Class A and C enzymes. Crystal structures of one analog bound to important beta-lactamase enzymes were obtained. When isolated under acidic conditions, these compounds spontaneously formed a neutral cyclic anhydride (intramolecular prodrug) which was shown to have much-improved oral bioavailability (52-69%) compared to the ring-opened carboxylate salt (9%). | |||
Broad-spectrum cyclic boronate beta-lactamase inhibitors featuring an intramolecular prodrug for oral bioavailability.,Raja Reddy K, Totrov M, Lomovskaya O, Griffith DC, Tarazi Z, Clifton MC, Hecker SJ Bioorg Med Chem. 2022 May 15;62:116722. doi: 10.1016/j.bmc.2022.116722. Epub 2022, Mar 23. PMID:35358864<ref>PMID:35358864</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: | <div class="pdbe-citations 7ti2" style="background-color:#fffaf0;"></div> | ||
[[Category: Edwards | |||
[[Category: Fairman | ==See Also== | ||
[[Category: | *[[Beta-lactamase 3D structures|Beta-lactamase 3D structures]] | ||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Klebsiella pneumoniae]] | |||
[[Category: Large Structures]] | |||
[[Category: Clifton MC]] | |||
[[Category: Edwards TE]] | |||
[[Category: Fairman JW]] | |||
[[Category: Hecker SJ]] | |||
Latest revision as of 11:41, 30 October 2024
Structure of KPC-2 bound to RPX-7063 at 1.75A
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