4cc6

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<StructureSection load='4cc6' size='340' side='right'caption='[[4cc6]], [[Resolution|resolution]] 2.01&Aring;' scene=''>
<StructureSection load='4cc6' size='340' side='right'caption='[[4cc6]], [[Resolution|resolution]] 2.01&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<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>
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<table><tr><td colspan='2'>[[4cc6]] 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=4CC6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4CC6 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=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>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4cc5|4cc5]]</td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4cc6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cc6 OCA], [https://pdbe.org/4cc6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4cc6 RCSB], [https://www.ebi.ac.uk/pdbsum/4cc6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4cc6 ProSAT]</span></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/DNA_ligase_(NAD(+)) DNA ligase (NAD(+))], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=6.5.1.2 6.5.1.2] </span></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=4cc6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4cc6 OCA], [http://pdbe.org/4cc6 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4cc6 RCSB], [http://www.ebi.ac.uk/pdbsum/4cc6 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4cc6 ProSAT]</span></td></tr>
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</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[[https://www.uniprot.org/uniprot/DNLJ_STAAU DNLJ_STAAU]]
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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.
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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>
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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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<div class="pdbe-citations 4cc6" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
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*[[DNA ligase|DNA ligase]]
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*[[DNA ligase 3D structures|DNA ligase 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Large Structures]]
[[Category: Large Structures]]
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[[Category: Amin, N]]
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[[Category: Staphylococcus aureus]]
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[[Category: Benowitz, A B]]
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[[Category: Amin N]]
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[[Category: Chiarparin, E]]
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[[Category: Benowitz AB]]
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[[Category: Cui, H]]
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[[Category: Chiarparin E]]
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[[Category: Deng, X]]
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[[Category: Cui H]]
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[[Category: Heightman, T D]]
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[[Category: Deng X]]
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[[Category: Holmes, D J]]
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[[Category: Heightman TD]]
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[[Category: Hopkins, A]]
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[[Category: Holmes DJ]]
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[[Category: Howard, S]]
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[[Category: Hopkins A]]
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[[Category: Huang, J]]
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[[Category: Howard S]]
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[[Category: Jin, Q]]
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[[Category: Huang J]]
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[[Category: Kreatsoulas, C]]
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[[Category: Jin Q]]
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[[Category: Martin, A C.L]]
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[[Category: Kreatsoulas C]]
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[[Category: Massey, F]]
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[[Category: Martin ACL]]
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[[Category: McCloskey, L]]
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[[Category: Massey F]]
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[[Category: Mortenson, P N]]
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[[Category: McCloskey L]]
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[[Category: Pathuri, P]]
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[[Category: Mortenson PN]]
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[[Category: Tisi, D]]
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[[Category: Pathuri P]]
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[[Category: Williams, P A]]
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[[Category: Tisi D]]
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[[Category: Antibiotic design]]
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[[Category: Williams PA]]
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[[Category: Liga]]
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[[Category: Ligase]]
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Revision as of 17:38, 7 September 2022

Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase

PDB ID 4cc6

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