4cc5: Difference between revisions
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New page: '''Unreleased structure''' The entry 4cc5 is ON HOLD Authors: Howard, S., Amin, N., Benowitz, A.B., Chiarparin, E., Cui, H., Deng, X., Heightman, T.D., Holmes, D.J., Hopkins, A., Huang,... |
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==Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase== | |||
<StructureSection load='4cc5' size='340' side='right'caption='[[4cc5]], [[Resolution|resolution]] 1.88Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[4cc5]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Staphylococcus_aureus Staphylococcus aureus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4CC5 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CC5 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]] 1.88Å</td></tr> | |||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=L5V:2-CHLORANYL-6-(1H-1,2,4-TRIAZOL-3-YL)PYRAZINE'>L5V</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=4cc5 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cc5 OCA], [https://pdbe.org/4cc5 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cc5 RCSB], [https://www.ebi.ac.uk/pdbsum/4cc5 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cc5 ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[https://www.uniprot.org/uniprot/DNLJ_STAAU DNLJ_STAAU] | |||
<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 4cc5" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[DNA ligase 3D structures|DNA ligase 3D structures]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Large Structures]] | |||
[[Category: Staphylococcus aureus]] | |||
[[Category: Amin N]] | |||
[[Category: Benowitz AB]] | |||
[[Category: Chiarparin E]] | |||
[[Category: Cui H]] | |||
[[Category: Deng X]] | |||
[[Category: Heightman TD]] | |||
[[Category: Holmes DJ]] | |||
[[Category: Hopkins A]] | |||
[[Category: Howard S]] | |||
[[Category: Huang J]] | |||
[[Category: Jin Q]] | |||
[[Category: Kreatsoulas C]] | |||
[[Category: Martin ACL]] | |||
[[Category: Massey F]] | |||
[[Category: McCloskey L]] | |||
[[Category: Mortenson PN]] | |||
[[Category: Pathuri P]] | |||
[[Category: Tisi D]] | |||
[[Category: Williams PA]] | |||
