4l6s

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{{STRUCTURE_4l6s| PDB=4l6s | SCENE= }}
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==PARP complexed with benzo[1,4]oxazin-3-one inhibitor==
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===PARP complexed with benzo[1,4]oxazin-3-one inhibitor===
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<StructureSection load='4l6s' size='340' side='right' caption='[[4l6s]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
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{{ABSTRACT_PUBMED_23850199}}
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4l6s]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4L6S OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4L6S 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=1WQ:(2S)-6-{[4-(4-CHLOROPHENYL)-3,6-DIHYDROPYRIDIN-1(2H)-YL]METHYL}-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE'>1WQ</scene></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/NAD(+)_ADP-ribosyltransferase NAD(+) ADP-ribosyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.4.2.30 2.4.2.30] </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=4l6s FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4l6s OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4l6s RCSB], [http://www.ebi.ac.uk/pdbsum/4l6s PDBsum]</span></td></tr>
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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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Structure based drug design of a series of novel 1,4-benzoxazin-3-one derived PARP-1 inhibitors are described. The synthesis, enzymatic &amp; cellular activities and pharmacodynamic effects are described. Optimized analogs demonstrated inhibition of poly-ADP-ribosylation in SW620 tumor bearing nude mice through 24h following a single dose.
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==Function==
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Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors.,Gangloff AR, Brown J, de Jong R, Dougan DR, Grimshaw CE, Hixon M, Jennings A, Kamran R, Kiryanov A, O'Connell S, Taylor E, Vu P Bioorg Med Chem Lett. 2013 Aug 15;23(16):4501-5. doi: 10.1016/j.bmcl.2013.06.055., Epub 2013 Jun 24. PMID:23850199<ref>PMID:23850199</ref>
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[[http://www.uniprot.org/uniprot/PARP1_HUMAN PARP1_HUMAN]] Involved in the base excision repair (BER) pathway, by catalyzing the poly(ADP-ribosyl)ation of a limited number of acceptor proteins involved in chromatin architecture and in DNA metabolism. This modification follows DNA damages and appears as an obligatory step in a detection/signaling pathway leading to the reparation of DNA strand breaks. Mediates the poly(ADP-ribosyl)ation of APLF and CHFR. Positively regulates the transcription of MTUS1 and negatively regulates the transcription of MTUS2/TIP150. With EEF1A1 and TXK, forms a complex that acts as a T-helper 1 (Th1) cell-specific transcription factor and binds the promoter of IFN-gamma to directly regulate its transcription, and is thus involved importantly in Th1 cytokine production.<ref>PMID:17177976</ref> <ref>PMID:18172500</ref> <ref>PMID:19344625</ref> <ref>PMID:19661379</ref>
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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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[[4l6s]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4L6S OCA].
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</div>
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==Reference==
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==See Also==
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<ref group="xtra">PMID:023850199</ref><references group="xtra"/><references/>
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*[[Poly (ADP-ribose) polymerase|Poly (ADP-ribose) polymerase]]
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[[Category: Homo sapiens]]
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== References ==
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[[Category: C D., Mol.]]
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<references/>
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[[Category: Dougan, D R.]]
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__TOC__
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[[Category: J D., Lawson.]]
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</StructureSection>
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[[Category: Dougan, D R]]
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[[Category: J D., Lawson]]
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[[Category: Mol, C D]]
[[Category: Dna repair enzyme]]
[[Category: Dna repair enzyme]]
[[Category: Dna single-strand break repair sensitize tumor]]
[[Category: Dna single-strand break repair sensitize tumor]]
[[Category: Drd]]
[[Category: Drd]]
[[Category: Transferase-transferase inhibitor complex]]
[[Category: Transferase-transferase inhibitor complex]]

Revision as of 07:38, 12 November 2014

PARP complexed with benzo[1,4]oxazin-3-one inhibitor

4l6s, resolution 2.20Å

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