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6lj2
From Proteopedia
(Difference between revisions)
(New page: '''Unreleased structure''' The entry 6lj2 is ON HOLD Authors: Zhang, H., Ma, G. Description: Crystal structure of NDM-1 in complex with D-captopril derivative wss02127 dimer [[Category...) |
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer== | |
| + | <StructureSection load='6lj2' size='340' side='right'caption='[[6lj2]], [[Resolution|resolution]] 1.35Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[6lj2]] 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=6LJ2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6LJ2 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]] 1.35Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EEX:(1R)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic+acid'>EEX</scene>, <scene name='pdbligand=EKX:(1S)-2-[(2S)-2-methyl-3-sulfanyl-propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic+acid'>EKX</scene>, <scene name='pdbligand=OH:HYDROXIDE+ION'>OH</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=6lj2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6lj2 OCA], [https://pdbe.org/6lj2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6lj2 RCSB], [https://www.ebi.ac.uk/pdbsum/6lj2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6lj2 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/BLAN1_KLEPN BLAN1_KLEPN] Confers resistance to many beta-lactam antibiotics, including some carbapenems. Does not confer resistance to the polymixin colistin or the fluoroquinolone ciprofloxacin. | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | beta-lactam antibiotics have long been the mainstay for the treatment of bacterial infections. New Delhi metallo-beta-lactamase 1 (NDM-1) is able to hydrolyze nearly all beta-lactam antibiotics and even clinically used serine-beta-lactamase inhibitors. The wide and rapid spreading of NDM-1 gene among pathogenic bacteria has attracted extensive attention, therefore high potency NDM-1 inhibitors are urgently needed. Here we report a series of structure-guided design of D-captopril derivatives that can inhibit the activity of NDM-1 in vitro and at cellular levels. Structural comparison indicates the mechanisms of inhibition enhancement and provides insights for further inhibitor optimization. | ||
| - | + | Structure-guided optimization of D-captopril for discovery of potent NDM-1 inhibitors.,Ma G, Wang S, Wu K, Zhang W, Ahmad A, Hao Q, Lei X, Zhang H Bioorg Med Chem. 2020 Dec 3;29:115902. doi: 10.1016/j.bmc.2020.115902. PMID:33302045<ref>PMID:33302045</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| - | [[Category: | + | <div class="pdbe-citations 6lj2" style="background-color:#fffaf0;"></div> |
| - | [[Category: Ma | + | |
| + | ==See Also== | ||
| + | *[[Beta-lactamase 3D structures|Beta-lactamase 3D structures]] | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Klebsiella pneumoniae]] | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Ma G]] | ||
| + | [[Category: Zhang H]] | ||
Current revision
Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer
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