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2y68
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Structure-based design of a new series of D-glutamic acid-based inhibitors of bacterial MurD ligase== | |
| + | <StructureSection load='2y68' size='340' side='right'caption='[[2y68]], [[Resolution|resolution]] 1.49Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[2y68]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Escherichia_coli_K-12 Escherichia coli K-12]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2Y68 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2Y68 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]] 1.49Å</td></tr> | ||
| + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AZI:AZIDE+ION'>AZI</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=KCX:LYSINE+NZ-CARBOXYLIC+ACID'>KCX</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=T04:2-[[2-FLUORO-5-[[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]AMINO]METHYL]PHENYL]CARBONYLAMINO]PENTANEDIOIC+ACID'>T04</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=2y68 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2y68 OCA], [https://pdbe.org/2y68 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2y68 RCSB], [https://www.ebi.ac.uk/pdbsum/2y68 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2y68 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | == Function == | ||
| + | [https://www.uniprot.org/uniprot/MURD_ECOLI MURD_ECOLI] Cell wall formation. Catalyzes the addition of glutamate to the nucleotide precursor UDP-N-acetylmuramoyl-L-alanine (UMA).[HAMAP-Rule:MF_00639] | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | MurD ligase is one of the key enzymes participating in the intracellular steps of peptidoglycan biosynthesis and constitutes a viable target in the search for novel antibacterial drugs to combat bacterial drug-resistance. We have designed, synthesized, and evaluated a new series of d-glutamic acid-based Escherichia coli MurD inhibitors incorporating the 5-benzylidenethiazolidin-4-one scaffold. The crystal structure of 16 in the MurD active site has provided a good starting point for the design of structurally optimized inhibitors 73-75 endowed with improved MurD inhibitory potency (IC(50) between 3 and 7 muM). Inhibitors 74 and 75 showed weak activity against Gram-positive Staphylococcus aureus and Enterococcus faecalis. Compounds 73-75, with IC(50) values in the low micromolar range, represent the most potent d-Glu-based MurD inhibitors reported to date. | ||
| - | + | Structure-Based Design of a New Series of d-Glutamic Acid Based Inhibitors of Bacterial UDP-N-acetylmuramoyl-l-alanine:d-glutamate Ligase (MurD).,Tomasic T, Zidar N, Sink R, Kovac A, Blanot D, Contreras-Martel C, Dessen A, Muller-Premru M, Zega A, Gobec S, Kikelj D, Peterlin Masic L J Med Chem. 2011 Jun 3. PMID:21591605<ref>PMID:21591605</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| + | </div> | ||
| + | <div class="pdbe-citations 2y68" style="background-color:#fffaf0;"></div> | ||
| + | |||
| + | ==See Also== | ||
| + | *[[Mur ligase|Mur ligase]] | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Escherichia coli K-12]] | ||
| + | [[Category: Large Structures]] | ||
| + | [[Category: Blanot D]] | ||
| + | [[Category: Contreras-Martel C]] | ||
| + | [[Category: Dessen A]] | ||
| + | [[Category: Gobec S]] | ||
| + | [[Category: Kikelj D]] | ||
| + | [[Category: Kovac A]] | ||
| + | [[Category: Muller-Premru M]] | ||
| + | [[Category: Patin D]] | ||
| + | [[Category: Peterlin-Masic L]] | ||
| + | [[Category: Sink R]] | ||
| + | [[Category: Tomasic T]] | ||
| + | [[Category: Zega A]] | ||
| + | [[Category: Zidar N]] | ||
Current revision
Structure-based design of a new series of D-glutamic acid-based inhibitors of bacterial MurD ligase
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Categories: Escherichia coli K-12 | Large Structures | Blanot D | Contreras-Martel C | Dessen A | Gobec S | Kikelj D | Kovac A | Muller-Premru M | Patin D | Peterlin-Masic L | Sink R | Tomasic T | Zega A | Zidar N
