9w7n: Difference between revisions
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==Crystal Structure of Vaborbactam in complex with SME-1 class A Carbapenemase== | |||
<StructureSection load='9w7n' size='340' side='right'caption='[[9w7n]], [[Resolution|resolution]] 2.00Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[9w7n]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Serratia_marcescens Serratia marcescens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9W7N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9W7N 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]] 2Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=4D6:{(3R,6S)-2-HYDROXY-3-[(THIOPHEN-2-YLACETYL)AMINO]-1,2-OXABORINAN-6-YL}ACETIC+ACID'>4D6</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=PG4:TETRAETHYLENE+GLYCOL'>PG4</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=9w7n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9w7n OCA], [https://pdbe.org/9w7n PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9w7n RCSB], [https://www.ebi.ac.uk/pdbsum/9w7n PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9w7n ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/BLAS1_SERMA BLAS1_SERMA] Class A beta-lactamase which confers resistance to the beta-lactam antibiotics, including penicillins, some cephalosporins and carbapenems, to JM109 strain E.coli (PubMed:11807251, PubMed:8092824). Acts via hydrolysis of the beta-lactam ring (PubMed:11036019, PubMed:8092824). Has penicillin-, cephalosporin- and carbapenem-hydrolyzing activities (PubMed:11036019).<ref>PMID:11036019</ref> <ref>PMID:11807251</ref> <ref>PMID:8092824</ref> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Bicyclic boronic acids inhibit SME-1 carbapenemase via a unique pi-pi stacking with His105 and covalent interaction with Ser70. Ledaborbactam shows the strongest inhibition, with the lowest k(i) and enhanced structural stability. X-ray crystallography and molecular dynamics reveal key features helpful in structure-based optimization of boronates targeting class A beta-lactamases. | |||
Beyond structure and activity: targeting class A carbapenemases with monocyclic and bicyclic boronic acids to counter antimicrobial resistance.,Dhankhar K, Hazra M, Nair ASR, Alhmeidi Alkhatib AE, Mishra NC, Hazra S Org Biomol Chem. 2025 Nov 11. doi: 10.1039/d5ob01703c. PMID:41217385<ref>PMID:41217385</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: Dhankhar | <div class="pdbe-citations 9w7n" style="background-color:#fffaf0;"></div> | ||
[[Category: Hazra | == References == | ||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Serratia marcescens]] | |||
[[Category: Dhankhar K]] | |||
[[Category: Hazra S]] | |||
Latest revision as of 07:55, 19 November 2025
Crystal Structure of Vaborbactam in complex with SME-1 class A Carbapenemase
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