5fpr
From Proteopedia
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| - | ''' | + | ==Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site.== |
| + | <StructureSection load='5fpr' size='340' side='right' caption='[[5fpr]], [[Resolution|resolution]] 2.00Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5fpr]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5FPR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5FPR FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=LGA:PYRIMIDIN-2-AMINE'>LGA</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | ||
| + | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5fp5|5fp5]], [[5fp6|5fp6]], [[5fpd|5fpd]], [[5fpe|5fpe]], [[5fpm|5fpm]], [[5fpn|5fpn]], [[5fpo|5fpo]], [[5fps|5fps]], [[5fpt|5fpt]], [[5fpy|5fpy]]</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=5fpr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5fpr OCA], [http://pdbe.org/5fpr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5fpr RCSB], [http://www.ebi.ac.uk/pdbsum/5fpr PDBsum]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | Herein we describe the application of fragment-based drug design to bacterial DNA ligase. X-ray crystallography was used to guide structure-based optimization of a fragment-screening hit to give novel, nanomolar, AMP-competitive inhibitors. The lead compound 13 showed antibacterial activity across a range of pathogens. Data to demonstrate mode of action was provided using a strain of S. aureus, engineered to overexpress DNA ligase. | ||
| - | + | Fragment-based discovery of 6-azaindazoles as inhibitors of bacterial DNA ligase.,Howard S, Amin N, Benowitz AB, Chiarparin E, Cui H, Deng X, Heightman TD, Holmes DJ, Hopkins A, Huang J, Jin Q, Kreatsoulas C, Martin AC, Massey F, McCloskey L, Mortenson PN, Pathuri P, Tisi D, Williams PA ACS Med Chem Lett. 2013 Oct 18;4(12):1208-12. doi: 10.1021/ml4003277. eCollection, 2013 Dec 12. PMID:24900632<ref>PMID:24900632</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | + | </div> | |
| - | + | <div class="pdbe-citations 5fpr" style="background-color:#fffaf0;"></div> | |
| - | [[Category: | + | == References == |
| - | [[Category: | + | <references/> |
| - | [[Category: Tickle, I | + | __TOC__ |
| + | </StructureSection> | ||
| + | [[Category: Jhoti, H]] | ||
| + | [[Category: Ludlow, R F]] | ||
| + | [[Category: Pathuri, P]] | ||
| + | [[Category: Saini, H K]] | ||
| + | [[Category: Tickle, I J]] | ||
[[Category: Tisi, D]] | [[Category: Tisi, D]] | ||
| - | [[Category: Saini, H.K]] | ||
[[Category: Verdonk, M]] | [[Category: Verdonk, M]] | ||
| - | [[Category: | + | [[Category: Williams, P A]] |
| - | [[Category: | + | [[Category: Alternate binding site]] |
| - | [[Category: | + | [[Category: Antibiotic design]] |
| + | [[Category: At371]] | ||
| + | [[Category: Fragment screening]] | ||
| + | [[Category: Ligase]] | ||
| + | [[Category: Protein-ligand complex]] | ||
Revision as of 13:47, 16 December 2015
Structure of Bacterial DNA Ligase with small-molecule ligand pyrimidin-2-amine (AT371) in an alternate binding site.
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