4cc6: Difference between revisions

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-'''Unreleased structure'''
+==Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase==
+<StructureSection load='4cc6' size='340' side='right' caption='[[4cc6]], [[Resolution|resolution]] 2.01&Aring;' scene=''>
+== 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>
+</td></tr><tr><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><br>
+<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4cc5|4cc5]]</td></tr>
+<tr><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>
+<tr><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://www.rcsb.org/pdb/explore.do?structureId=4cc6 RCSB], [http://www.ebi.ac.uk/pdbsum/4cc6 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.
-The entry 4cc6 is ON HOLD
+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>
-Authors: Howard, S., Amin, N., Benowitz, A.B., Chiarparin, E., Cui, H., Deng, X., Heightman, T.D., Holmes, D.J., Hopkins, A., Huang, J., Jin, Q., Kreatsoulas, C., Martin, A.C.L., Massey, F., McCloskey, L., Mortenson, P.N., Pathuri, P., Tisi, D., Williams, P.A.
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-Description: Fragment-Based Discovery of 6 Azaindazoles As Inhibitors of Bacterial DNA Ligase
+== References ==
+<references/>
+__TOC__
+</StructureSection>
+[[Category: Amin, N.]]
+[[Category: Benowitz, A B.]]
+[[Category: Chiarparin, E.]]
+[[Category: Cui, H.]]
+[[Category: Deng, X.]]
+[[Category: Heightman, T D.]]
+[[Category: Holmes, D J.]]
+[[Category: Hopkins, A.]]
+[[Category: Howard, S.]]
+[[Category: Huang, J.]]
+[[Category: Jin, Q.]]
+[[Category: Kreatsoulas, C.]]
+[[Category: Martin, A C.L.]]
+[[Category: Massey, F.]]
+[[Category: McCloskey, L.]]
+[[Category: Mortenson, P N.]]
+[[Category: Pathuri, P.]]
+[[Category: Tisi, D.]]
+[[Category: Williams, P A.]]
+[[Category: Antibiotic design]]
+[[Category: Liga]]
+[[Category: Ligase]]