9sga: Difference between revisions
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==PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH A MONOBACTAM (21)== | |||
<StructureSection load='9sga' size='340' side='right'caption='[[9sga]], [[Resolution|resolution]] 1.50Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[9sga]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Streptococcus_pneumoniae Streptococcus pneumoniae]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=9SGA OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=9SGA 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]] 1.5Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=A1JNU:[(2~{S},3~{S})-4-oxidanylidene-3-(2-phenylethanoylamino)butan-2-yl]sulfamic+acid'>A1JNU</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=TAU:2-AMINOETHANESULFONIC+ACID'>TAU</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=9sga FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=9sga OCA], [https://pdbe.org/9sga PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=9sga RCSB], [https://www.ebi.ac.uk/pdbsum/9sga PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=9sga ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/O70038_STREE O70038_STREE] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Monobactams, a subclass of beta-lactam antibiotics with a monocyclic scaffold, are uniquely resistant to hydrolysis by metallo-beta-lactamases, providing a distinct therapeutic advantage. Here, we report an in silico-based structure-activity relationship (SAR) investigation of aztreonam-related monobactams. A focused library of monobactam derivatives was synthesized and evaluated for inhibition of penicillin-binding proteins (PBPs) and antibacterial activity. Ten compounds, including aztreonam, were crystallized with truncated PBP1b from Streptococcus pneumoniae, used as a model PBP. Potent PBP1b inhibitors were developed, although high enzymatic potency was not always reflected in strong antibacterial activity. Certain derivatives showed activity against Staphylococcus aureus, which is typically resistant to monobactams. 2D similarity search identified potent inhibitors active against Escherichia coli, Klebsiella pneumoniae, and Acinetobacter baumannii. Crystal structures revealed previously unrecognized binding interactions, including a halogen bond with a conserved threonine residue, underscoring the potential of these interactions to support the development of more potent PBP inhibitors. | |||
Structure-Activity Relationship and Crystallographic Study of New Monobactams.,Kavas V, Contreras-Martel C, Pajk S, Knez D, Martins A, Gould TA, Roper DI, Zdovc I, Dessen A, Hrast Rambaher M, Gobec S J Med Chem. 2026 Feb 3. doi: 10.1021/acs.jmedchem.5c02427. PMID:41632911<ref>PMID:41632911</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
[[Category: Contreras-Martel | <div class="pdbe-citations 9sga" style="background-color:#fffaf0;"></div> | ||
[[Category: Kavas | == References == | ||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Streptococcus pneumoniae]] | |||
[[Category: Contreras-Martel C]] | |||
[[Category: Kavas V]] | |||
Latest revision as of 07:18, 18 February 2026
PENICILLIN-BINDING PROTEIN 1B (PBP-1B) IN COMPLEX WITH A MONOBACTAM (21)
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