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4kil

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==7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one bound to influenza 2009 H1N1 endonuclease==
==7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one bound to influenza 2009 H1N1 endonuclease==
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<StructureSection load='4kil' size='340' side='right' caption='[[4kil]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
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<StructureSection load='4kil' size='340' side='right'caption='[[4kil]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4kil]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Influenza_a_virus_(a/lima/wrair1695p/2009(h1n1)) Influenza a virus (a/lima/wrair1695p/2009(h1n1))]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KIL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4KIL FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4kil]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Influenza_A_virus_(A/Lima/WRAIR1695P/2009(H1N1)) Influenza A virus (A/Lima/WRAIR1695P/2009(H1N1))]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4KIL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4KIL FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1R5:7-(4-FLUOROPHENYL)-3-HYDROXYQUINOLIN-2(1H)-ONE'>1R5</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.75&#8491;</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">PA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=985958 Influenza A virus (A/Lima/WRAIR1695P/2009(H1N1))])</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1R5:7-(4-FLUOROPHENYL)-3-HYDROXYQUINOLIN-2(1H)-ONE'>1R5</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MN:MANGANESE+(II)+ION'>MN</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
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<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=4kil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kil OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4kil RCSB], [http://www.ebi.ac.uk/pdbsum/4kil PDBsum]</span></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=4kil FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4kil OCA], [https://pdbe.org/4kil PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4kil RCSB], [https://www.ebi.ac.uk/pdbsum/4kil PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4kil ProSAT]</span></td></tr>
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<table>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Several 3-hydroxyquinolin-2(1H)-ones derivatives were synthesized and evaluated as inhibitors of 2009 pandemic H1N1 influenza A endonuclease. All five of the monobrominated 3-hydroxyquinolin(1H)-2-ones derivatives were synthesized. Suzuki-coupling of p-fluorophenylboronic acid with each of these brominated derivatives provided the respective p-fluorophenyl 3-hydroxyquinolin(1H)-2-ones. In addition to 3-hydroxyquinolin-2(1H)-one, its 4-methyl, 4-phenyl, 4-methyl-7-(p-fluorophenyl), and 4-phenyl-7-(p-fluorophenyl) derivatives were also synthesized. Comparative studies on their relative activity revealed that both 6- and 7-(p-fluorophenyl)-3-hydroxyquinolin-2(1H)-one are among the more potent inhibitors of H1N1 influenza A endonuclease. An X-ray crystal structure of 7-(p-fluorophenyl)-3-hydroxyquinolin-2(1H)-one complexed to the influenza endonuclease revealed that this molecule chelates to two metal ions at the active site of the enzyme.
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3-Hydroxyquinolin-2(1H)-ones As Inhibitors of Influenza A Endonuclease.,Sagong HY, Parhi A, Bauman JD, Patel D, Vijayan RS, Das K, Arnold E, LaVoie EJ ACS Med Chem Lett. 2013 May 7;4(6):547-50. doi: 10.1021/ml4001112. eCollection, 2013 Jun 13. PMID:24936242<ref>PMID:24936242</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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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Arnold, E.]]
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[[Category: Large Structures]]
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[[Category: Bauman, J D.]]
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[[Category: Arnold E]]
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[[Category: Das, K.]]
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[[Category: Bauman JD]]
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[[Category: Patel, D.]]
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[[Category: Das K]]
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[[Category: Cap-snatching]]
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[[Category: Patel D]]
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[[Category: Endonuclease]]
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[[Category: Influenza]]
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[[Category: Rna binding protein-inhibitor complex]]
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Current revision

7-(4-fluorophenyl)-3-hydroxyquinolin-2(1H)-one bound to influenza 2009 H1N1 endonuclease

PDB ID 4kil

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