3ue1

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<StructureSection load='3ue1' size='340' side='right'caption='[[3ue1]], [[Resolution|resolution]] 2.73&Aring;' scene=''>
<StructureSection load='3ue1' size='340' side='right'caption='[[3ue1]], [[Resolution|resolution]] 2.73&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3ue1]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Aciba Aciba]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3UE1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3UE1 FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3ue1]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Acinetobacter_baumannii Acinetobacter baumannii]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3UE1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3UE1 FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=UE1:(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate'>UE1</scene></td></tr>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.73&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3udf|3udf]], [[3udi|3udi]], [[3udx|3udx]], [[3ue0|3ue0]], [[3ue3|3ue3]]</div></td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=UE1:(4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-1-[({4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-+1H-1,2,4-triazol-1-yl}sulfonyl)amino]-4-formyl-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oate'>UE1</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ACICU_03395, ponA ([https://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=470 ACIBA])</td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3ue1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ue1 OCA], [https://pdbe.org/3ue1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ue1 RCSB], [https://www.ebi.ac.uk/pdbsum/3ue1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ue1 ProSAT]</span></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=3ue1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ue1 OCA], [https://pdbe.org/3ue1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ue1 RCSB], [https://www.ebi.ac.uk/pdbsum/3ue1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ue1 ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/G1C794_ACIBA G1C794_ACIBA]
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Multi-drug-resistant forms of the Gram-negative pathogen Acinetobacter baumannii are an emerging threat to human health and further complicate the general problem of treating serious bacterial infections. Meeting this challenge requires an improved understanding of the relationships between the structures of major therapeutic targets in this organism and the activity levels exhibited against it by different antibiotics. Here we report the first crystal structures of A. baumannii penicillin-binding proteins (PBPs) covalently inactivated by four beta-lactam antibiotics. We also relate the results to kinetic, biophysical, and computational data. The structure of the class A protein PBP1a was solved in apo form and for its covalent conjugates with benzyl penicillin, imipenem, aztreonam, and the siderophore-conjugated monocarbam MC-1. It included a novel domain genetically spliced into a surface loop of the transpeptidase domain that contains three conserved loops. Also reported here is the first high-resolution structure of the A. baumannii class B enzyme PBP3 in apo form. Comparison of this structure with that of MC-1-derivatized PBP3 of Pseudomonas aeruginosa identified differences between these orthologous proteins in A. baumannii and P. aeruginosa. Thermodynamic analyses indicated that desolvation effects in the PBP3 ligand-binding sites contributed significantly to the thermal stability of the enzyme-antibiotic covalent complexes. Across a significant range of values, they correlated well with results from studies of inactivation kinetics and the protein structures. The structural, biophysical, and computational data help rationalize differences in the functional performance of antibiotics against different protein targets and can be used to guide the design of future agents.
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Distinctive Attributes of beta-Lactam Target Proteins in Acinetobacter baumannii Relevant to Development of New Antibiotics.,Han S, Caspers N, Zaniewski RP, Lacey BM, Tomaras AP, Feng X, Geoghegan KF, Shanmugasundaram V J Am Chem Soc. 2011 Nov 28. PMID:22050378<ref>PMID:22050378</ref>
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 3ue1" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Penicillin-binding protein 3D structures|Penicillin-binding protein 3D structures]]
*[[Penicillin-binding protein 3D structures|Penicillin-binding protein 3D structures]]
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== References ==
 
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<references/>
 
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Aciba]]
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[[Category: Acinetobacter baumannii]]
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Han, S]]
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[[Category: Han S]]
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[[Category: Penicillin-binding protein-antibiotic complex]]
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[[Category: Transglycosylase]]
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[[Category: Transpeptidase]]
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Revision as of 12:14, 6 March 2024

Crystal strucuture of Acinetobacter baumanni PBP1A in complex with MC-1

PDB ID 3ue1

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