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==X-Ray Crystal Structure of Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid Covalent Acyl-Enyzme Complex with CTX-M-14 E166A Beta-Lactamase== | ==X-Ray Crystal Structure of Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid Covalent Acyl-Enyzme Complex with CTX-M-14 E166A Beta-Lactamase== | ||
<StructureSection load='5ujo' size='340' side='right' caption='[[5ujo]], [[Resolution|resolution]] 1.35Å' scene=''> | <StructureSection load='5ujo' size='340' side='right'caption='[[5ujo]], [[Resolution|resolution]] 1.35Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[5ujo]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5UJO OCA]. For a <b>guided tour on the structure components</b> use [ | <table><tr><td colspan='2'>[[5ujo]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli Escherichia coli]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5UJO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5UJO FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=8CY:RUTHENOCENYL-7-AMINODESACETOXYCEPHALOSPORANIC+ACID,+BOUND+FORM'>8CY</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=LSI:RUTHENOCENYL-7-AMINODESACETOXYCEPHALOSPORANIC+ACID'>LSI</scene | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.35Å</td></tr> | ||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=8CY:RUTHENOCENYL-7-AMINODESACETOXYCEPHALOSPORANIC+ACID,+BOUND+FORM'>8CY</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=LSI:RUTHENOCENYL-7-AMINODESACETOXYCEPHALOSPORANIC+ACID'>LSI</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | <tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5ujo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ujo OCA], [https://pdbe.org/5ujo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ujo RCSB], [https://www.ebi.ac.uk/pdbsum/5ujo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ujo ProSAT]</span></td></tr> | ||
</table> | </table> | ||
== Function == | |||
[https://www.uniprot.org/uniprot/Q9L5C8_ECOLX Q9L5C8_ECOLX] | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
A series of six novel metallocenyl-7-ADCA (metallocenyl = ferrocenyl or ruthenocenyl; 7-ADCA = 7-aminodesacetoxycephalosporanic acid) conjugates were synthesized and their antibacterial properties evaluated by biochemical and microbiological assays. The ruthenocene derivatives showed a higher level of inhibition of DD-carboxypeptidase 64-575, a Penicillin Binding Protein (PBP), than the ferrocene derivatives and the reference compound penicillin G. Protein X-ray crystallographic analysis revealed a covalent acyl-enzyme complex of a ruthenocenyl compound with CTX-M beta-lactamase E166A mutant, corresponding to a similar complex with PBPs responsible for the bactericidal activities of these compounds. Most interestingly, an intact compound was captured at the crystal-packing interface, elucidating for the first time the structure of a metallocenyl beta-lactam compound that previously eluded small molecule crystallography. We propose that protein crystals, even from biologically unrelated molecules, can be utilized to determine structures of small molecules. | |||
Antibacterial Properties of Metallocenyl-7-ADCA Derivatives and Structure in Complex with CTX-M beta-Lactamase.,Lewandowski EM, Szczupak L, Wong S, Skiba J, Guspiel A, Solecka J, Vrcek V, Kowalski K, Chen Y Organometallics. 2017 May 8;36(9):1673-1676. doi: 10.1021/acs.organomet.6b00888. , Epub 2017 Feb 1. PMID:29051683<ref>PMID:29051683</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
<div class="pdbe-citations 5ujo" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[Beta-lactamase 3D structures|Beta-lactamase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: | [[Category: Escherichia coli]] | ||
[[Category: | [[Category: Large Structures]] | ||
[[Category: | [[Category: Chen Y]] | ||
[[Category: | [[Category: Lewandowski EM]] | ||
Latest revision as of 16:28, 4 October 2023
X-Ray Crystal Structure of Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid Covalent Acyl-Enyzme Complex with CTX-M-14 E166A Beta-LactamaseX-Ray Crystal Structure of Ruthenocenyl-7-Aminodesacetoxycephalosporanic Acid Covalent Acyl-Enyzme Complex with CTX-M-14 E166A Beta-Lactamase
Structural highlights
FunctionPublication Abstract from PubMedA series of six novel metallocenyl-7-ADCA (metallocenyl = ferrocenyl or ruthenocenyl; 7-ADCA = 7-aminodesacetoxycephalosporanic acid) conjugates were synthesized and their antibacterial properties evaluated by biochemical and microbiological assays. The ruthenocene derivatives showed a higher level of inhibition of DD-carboxypeptidase 64-575, a Penicillin Binding Protein (PBP), than the ferrocene derivatives and the reference compound penicillin G. Protein X-ray crystallographic analysis revealed a covalent acyl-enzyme complex of a ruthenocenyl compound with CTX-M beta-lactamase E166A mutant, corresponding to a similar complex with PBPs responsible for the bactericidal activities of these compounds. Most interestingly, an intact compound was captured at the crystal-packing interface, elucidating for the first time the structure of a metallocenyl beta-lactam compound that previously eluded small molecule crystallography. We propose that protein crystals, even from biologically unrelated molecules, can be utilized to determine structures of small molecules. Antibacterial Properties of Metallocenyl-7-ADCA Derivatives and Structure in Complex with CTX-M beta-Lactamase.,Lewandowski EM, Szczupak L, Wong S, Skiba J, Guspiel A, Solecka J, Vrcek V, Kowalski K, Chen Y Organometallics. 2017 May 8;36(9):1673-1676. doi: 10.1021/acs.organomet.6b00888. , Epub 2017 Feb 1. PMID:29051683[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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