2mlm

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'''Unreleased structure'''
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==Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor==
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<StructureSection load='2mlm' size='340' side='right' caption='[[2mlm]], [[NMR_Ensembles_of_Models | 20 NMR models]]' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2mlm]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2MLM OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2MLM FirstGlance]. <br>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2W7:N-{2-OXO-2-[(3S,5S,7S)-TRICYCLO[3.3.1.1~3,7~]DEC-1-YLAMINO]ETHYL}-2-SULFANYLBENZAMIDE'>2W7</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2mlm FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2mlm OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2mlm RCSB], [http://www.ebi.ac.uk/pdbsum/2mlm PDBsum]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Gram-positive bacteria, in general, and staphylococci, in particular, are the widespread cause of nosocomial and community-acquired infections. The rapid evolvement of strains resistant to antibiotics currently in use is a serious challenge. Novel antimicrobial compounds have to be developed to fight these resistant bacteria, and sortase A, a bacterial cell wall enzyme, is a promising target for novel therapies. As a transpeptidase that covalently attaches various virulence factors to the cell surface, this enzyme plays a crucial role in the ability of bacteria to invade the host's tissues and to escape the immune response. In this study we have screened a small molecule library against recombinant Staphylococcus aureus sortase A using an in vitro FRET-based assay. The selected hits were validated by NMR methods in order to exclude false positives and to analyze the reversibility of inhibition. Further structural and functional analysis of the best hit allowed the identification of a novel class of benzisothiazolinone-based compounds as potent and promising sortase inhibitors.
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The entry 2mlm is ON HOLD until Paper Publication
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Discovery and structure-activity relationship studies of irreversible benzisothiazolinone-based inhibitors against Staphylococcus aureus sortase A transpeptidase.,Zhulenkovs D, Rudevica Z, Jaudzems K, Turks M, Leonchiks A Bioorg Med Chem. 2014 Sep 16. pii: S0968-0896(14)00647-6. doi:, 10.1016/j.bmc.2014.09.011. PMID:25282649<ref>PMID:25282649</ref>
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Authors: Jaudzems, K., Zhulenkovs, D., Leonchiks, A.
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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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Description: Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor
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== References ==
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Jaudzems, K]]
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[[Category: Leonchiks, A]]
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[[Category: Zhulenkovs, D]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Hydrolase/hydrolase inhibitor]]

Revision as of 12:41, 19 November 2014

Solution structure of sortase A from S. aureus in complex with benzo[d]isothiazol-3-one based inhibitor

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