4cjn
From Proteopedia
(Difference between revisions)
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| - | ''' | + | ==Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand== |
| + | <StructureSection load='4cjn' size='340' side='right' caption='[[4cjn]], [[Resolution|resolution]] 1.95Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[4cjn]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CJN OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CJN FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=CD:CADMIUM+ION'>CD</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MUR:MURAMIC+ACID'>MUR</scene>, <scene name='pdbligand=QNZ:(E)-3-(2-(4-CYANOSTYRYL)-4-OXOQUINAZOLIN-3(4H)-YL)BENZOIC+ACID'>QNZ</scene></td></tr> | ||
| + | <tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Serine-type_D-Ala-D-Ala_carboxypeptidase Serine-type D-Ala-D-Ala carboxypeptidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.16.4 3.4.16.4] </span></td></tr> | ||
| + | <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=4cjn FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cjn OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4cjn RCSB], [http://www.ebi.ac.uk/pdbsum/4cjn PDBsum]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | In the face of the clinical challenge posed by resistant bacteria, the present needs for novel classes of antibiotics are genuine. In silico docking and screening, followed by chemical synthesis of a library of quinazolinones, led to the discovery of (E)-3-(3-carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one (compound 2) as an antibiotic effective in vivo against methicillin-resistant Staphylococcus aureus (MRSA). This antibiotic impairs cell-wall biosynthesis as documented by functional assays, showing binding of 2 to penicillin-binding protein (PBP) 2a. We document that the antibiotic also inhibits PBP1 of S. aureus, indicating a broad targeting of structurally similar PBPs by this antibiotic. This class of antibiotics holds promise in fighting MRSA infections. | ||
| - | + | Discovery of Antibiotic (E)-3-(3-Carboxyphenyl)-2-(4-cyanostyryl)quinazolin-4(3H)-one.,Bouley R, Kumarasiri M, Peng Z, Otero LH, Song W, Suckow MA, Schroeder VA, Wolter WR, Lastochkin E, Antunes NT, Pi H, Vakulenko S, Hermoso JA, Chang M, Mobashery S J Am Chem Soc. 2015 Feb 11;137(5):1738-41. doi: 10.1021/jacs.5b00056. Epub 2015, Feb 2. PMID:25629446<ref>PMID:25629446</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | == References == | |
| - | [[Category: | + | <references/> |
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Serine-type D-Ala-D-Ala carboxypeptidase]] | ||
[[Category: Bouley, R]] | [[Category: Bouley, R]] | ||
| - | [[Category: Hermoso, J | + | [[Category: Hermoso, J A]] |
| + | [[Category: Otero, L H]] | ||
[[Category: Rojas-Altuve, A]] | [[Category: Rojas-Altuve, A]] | ||
| - | [[Category: | + | [[Category: Allosteric site]] |
| + | [[Category: Hydrolase]] | ||
| + | [[Category: Immune system]] | ||
Revision as of 11:54, 12 February 2015
Crystal structure of PBP2a from MRSA in complex with quinazolinone ligand
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