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==Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase== | ==Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase== | ||
<StructureSection load='4cc6' size='340' side='right' caption='[[4cc6]], [[Resolution|resolution]] 2.01Å' scene=''> | <StructureSection load='4cc6' size='340' side='right'caption='[[4cc6]], [[Resolution|resolution]] 2.01Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[4cc6]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CC6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CC6 FirstGlance]. <br> | <table><tr><td colspan='2'>[[4cc6]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/"micrococcus_aureus"_(rosenbach_1884)_zopf_1885 "micrococcus aureus" (rosenbach 1884) zopf 1885]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CC6 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4CC6 FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=L5Y:2-{[2-(1H-PYRAZOLO[3,4-C]PYRIDIN-3-YL)-6-(TRIFLUOROMETHYL)PYRIDIN-4-YL]AMINO}ETHANOL'>L5Y</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=L5Y:2-{[2-(1H-PYRAZOLO[3,4-C]PYRIDIN-3-YL)-6-(TRIFLUOROMETHYL)PYRIDIN-4-YL]AMINO}ETHANOL'>L5Y</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">[[4cc5|4cc5]]</td></tr> | <tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4cc5|4cc5]]</td></tr> | ||
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</div> | </div> | ||
<div class="pdbe-citations 4cc6" style="background-color:#fffaf0;"></div> | <div class="pdbe-citations 4cc6" style="background-color:#fffaf0;"></div> | ||
==See Also== | |||
*[[DNA ligase|DNA ligase]] | |||
== References == | == References == | ||
<references/> | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: Large Structures]] | |||
[[Category: Amin, N]] | [[Category: Amin, N]] | ||
[[Category: Benowitz, A B]] | [[Category: Benowitz, A B]] | ||
Revision as of 11:55, 20 March 2019
Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA LigaseFragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase
Structural highlights
Publication Abstract from PubMedHerein 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[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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