9r8f: Difference between revisions
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==CTX-M-14 complexes with 3D Boron Heterocycles synthetized via EnT Catalysis== | |||
<StructureSection load='9r8f' size='340' side='right'caption='[[9r8f]], [[Resolution|resolution]] 1.40Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[9r8f]] 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=9R8F OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9R8F 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]] 1.4Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1JDI:(1~{R},2~{a}~{R},8~{b}~{R})-8-fluoranyl-3-oxidanyl-1,2,2~{a},8~{b}-tetrahydrocyclobuta[c][1,2]benzoxaborinine-1-carbonitrile'>A1JDI</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=9r8f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9r8f OCA], [https://pdbe.org/9r8f PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9r8f RCSB], [https://www.ebi.ac.uk/pdbsum/9r8f PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9r8f ProSAT]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
The installation of a boron unit into bioactive scaffolds continues to unlock novel modes of molecular recognition in drug discovery. As such, de novo strategies to access 3D boron-containing frameworks, that modulate the intrinsic reactivity at boron, are being intensively pursued. Herein, we report a visible light-mediated energy transfer (EnT) catalysis strategy that enables the [2 + 2] cycloaddition of boron-containing heterocycles to construct 3D frameworks with high structural complexity. Leveraging both inter- and intramolecular cycloadditions, a suite of angularly fused boron heterocycles was accessed, offering enhanced steric shielding and modular handles for additional interactions. A boron deletion strategy permits the synthesis of benzofuran scaffolds, otherwise inaccessible via direct EnT. Crucially, the resulting 3D architectures mimic structural motifs found in the potent beta-lactamase inhibitor Xeruborbactam. The biological relevance of these frameworks was validated by NMR titration, pK (a) analysis, and co-crystallisation with serine beta-lactamase CTX-M-14, revealing enantiospecific binding and a well-defined hydrogen bonding network. These results establish a versatile platform for the synthesis of functionalised boron heterocycles with direct translational potential in medicinal chemistry. | |||
Fused 3D boron heterocycles via EnT catalysis: synthesis, modification and validation as beta-lactamase inhibitors.,Kortman HM, Fang H, Bastick KAC, Volkel C, Oberthur D, Seeberger PH, Perbandt M, Molloy JJ Chem Sci. 2025 Nov 3;17(1):247-254. doi: 10.1039/d5sc05518k. eCollection 2026 Jan , 7. PMID:41221109<ref>PMID:41221109</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: Molloy | <div class="pdbe-citations 9r8f" style="background-color:#fffaf0;"></div> | ||
[[Category: Oberthuer | == References == | ||
[[Category: Perbandt | <references/> | ||
__TOC__ | |||
</StructureSection> | |||
[[Category: Klebsiella pneumoniae]] | |||
[[Category: Large Structures]] | |||
[[Category: Molloy JJ]] | |||
[[Category: Oberthuer D]] | |||
[[Category: Perbandt M]] | |||
Latest revision as of 07:56, 25 March 2026
CTX-M-14 complexes with 3D Boron Heterocycles synthetized via EnT Catalysis
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