4kil: Difference between revisions

Line 1:

~~{{STRUCTURE_4kil~~| ~~PDB~~=4kil | ~~SCENE~~= }}

==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~~===~~

== Structural highlights ==

<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>

</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>

<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>

<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>

<table>

== Publication Abstract from PubMed ==

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.

~~==Function==~~

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>

~~[[http~~:~~//www~~.~~uniprot~~.~~org/uniprot~~/~~F0TRT1_9INFA F0TRT1_9INFA]] Implicated in endonuclease cleavage of capped RNA primers~~. ~~Displays an elongation factor activity in viral RNA synthesis. Dispensable for viral transcription~~, ~~but not replication (By similarity)~~.~~[SAAS~~:~~SAAS001009_004_020464]~~

==~~About this Structure~~==

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>

~~[[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].

</div>

== References ==

__TOC__

</StructureSection>

[[Category: Arnold, E.]]

[[Category: Bauman, J D.]]

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@@ Line 1: / Line 1: @@
-{{STRUCTURE_4kil|  PDB=4kil  |  SCENE=  }}
+==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===
+<StructureSection load='4kil' size='340' side='right' caption='[[4kil]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
+== Structural highlights ==
+<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>
+</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>
+<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>
+<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>
+<table>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+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.
-==Function==
+-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>
-[[http://www.uniprot.org/uniprot/F0TRT1_9INFA F0TRT1_9INFA]] Implicated in endonuclease cleavage of capped RNA primers. Displays an elongation factor activity in viral RNA synthesis. Dispensable for viral transcription, but not replication (By similarity).[SAAS:SAAS001009_004_020464]
-==About this Structure==
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
-[[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].
+</div>
+== References ==
+<references/>
+__TOC__
+</StructureSection>
 [[Category: Arnold, E.]]
 [[Category: Bauman, J D.]]