7cjl

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==Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide==
==Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide==
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<StructureSection load='7cjl' size='340' side='right'caption='[[7cjl]]' scene=''>
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<StructureSection load='7cjl' size='340' side='right'caption='[[7cjl]], [[Resolution|resolution]] 1.79&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CJL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CJL FirstGlance]. <br>
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<table><tr><td colspan='2'>[[7cjl]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Pseudomonas_aeruginosa Pseudomonas aeruginosa]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7CJL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7CJL FirstGlance]. <br>
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</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=7cjl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cjl OCA], [https://pdbe.org/7cjl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cjl RCSB], [https://www.ebi.ac.uk/pdbsum/7cjl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cjl ProSAT]</span></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]] 1.789&#8491;</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=FMT:FORMIC+ACID'>FMT</scene>, <scene name='pdbligand=G0O:(S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide'>G0O</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></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=7cjl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7cjl OCA], [https://pdbe.org/7cjl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7cjl RCSB], [https://www.ebi.ac.uk/pdbsum/7cjl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7cjl ProSAT]</span></td></tr>
</table>
</table>
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== Function ==
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[https://www.uniprot.org/uniprot/Q9K2N0_PSEAI Q9K2N0_PSEAI]
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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beta-Lactam antibiotic resistance mediated by metallo-beta-lactamases (MBL) has threatened global public health. There are currently no available inhibitors of MBLs for clinical use. We previously reported the ruthenium-catalyzed meta-selective C-H nitration synthesis method, leading to some meta-mercaptopropanamide substituted aryl tetrazoles as new potent MBL inhibitors. Here, we described the structure-activity relationship of meta- and ortho-mercaptopropanamide substituted aryl tetrazoles with clinically relevant MBLs. The resulting most potent compound 13a showed IC50 values of 0.044 muM, 0.396 muM and 0.71 muM against VIM-2, NDM-1 and IMP-1 MBL, respectively. Crystallographic analysis revealed that 13a chelated to active site zinc ions via the thiol group and interacted with the catalytically important residues Asn233 and Tyr67, providing further structural information for the development of thiol based MBL inhibitors.
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Discovery of mercaptopropanamide-substituted aryl tetrazoles as new broad-spectrum metallo-beta-lactamase inhibitors.,Yan YH, Chen J, Zhan Z, Yu ZJ, Li G, Guo L, Li GB, Wu Y, Zheng Y RSC Adv. 2020 Aug 25;10(52):31377-31384. doi: 10.1039/d0ra06405j. eCollection, 2020 Aug 21. PMID:35520685<ref>PMID:35520685</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 7cjl" style="background-color:#fffaf0;"></div>
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==See Also==
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*[[Beta-lactamase 3D structures|Beta-lactamase 3D structures]]
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== References ==
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<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Pseudomonas aeruginosa]]
[[Category: Chen J]]
[[Category: Chen J]]
[[Category: Guo L]]
[[Category: Guo L]]

Current revision

Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide

PDB ID 7cjl

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