5a83

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'''Unreleased structure'''
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==Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione==
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<StructureSection load='5a83' size='340' side='right' caption='[[5a83]], [[Resolution|resolution]] 2.09&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[5a83]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5A83 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5A83 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=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=YD3:8-[[(3R,4R)-3-[[1,1-BIS(OXIDANYLIDENE)THIAN-4-YL]METHOXY]PIPERIDIN-4-YL]AMINO]-3-METHYL-5-(5-METHYLPYRIDIN-3-YL)-1H-QUINOLIN-2-ONE'>YD3</scene></td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[5a81|5a81]], [[5a82|5a82]], [[5a85|5a85]]</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/Adenosinetriphosphatase Adenosinetriphosphatase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.1.3 3.6.1.3] </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=5a83 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5a83 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=5a83 RCSB], [http://www.ebi.ac.uk/pdbsum/5a83 PDBsum]</span></td></tr>
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</table>
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== Function ==
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[[http://www.uniprot.org/uniprot/ATAD2_HUMAN ATAD2_HUMAN]] May be a transcriptional coactivator of the nuclear receptor ESR1 required to induce the expression of a subset of estradiol target genes, such as CCND1, MYC and E2F1. May play a role in the recruitment or occupancy of CREBBP at some ESR1 target gene promoters. May be required for histone hyperacetylation. Involved in the estrogen-induced cell proliferation and cell cycle progression of breast cancer cells.<ref>PMID:17998543</ref>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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ATAD2 is a bromodomain-containing protein whose overexpression is linked to poor outcomes in a number of different cancer types. To date, no potent and selective inhibitors of the bromodomain have been reported. This article describes the structure-based optimization of a series of naphthyridones from micromolar leads with no selectivity over the BET bromodomains to inhibitors with sub-100 nM ATAD2 potency and 100-fold BET selectivity.
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The entry 5a83 is ON HOLD
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Structure-Based Optimization of Naphthyridones into Potent ATAD2 Bromodomain Inhibitors.,Bamborough P, Chung CW, Furze RC, Grandi P, Michon AM, Sheppard RJ, Barnett H, Diallo H, Dixon DP, Douault C, Jones EJ, Karamshi B, Mitchell DJ, Prinjha RK, Rau C, Watson RJ, Werner T, Demont EH J Med Chem. 2015 Jul 31. PMID:26230603<ref>PMID:26230603</ref>
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Authors: Chung, C., Bamborough, P., Demont, E.
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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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Description: Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8-yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione
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== References ==
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[[Category: Unreleased Structures]]
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<references/>
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__TOC__
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</StructureSection>
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[[Category: Adenosinetriphosphatase]]
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[[Category: Bamborough, P]]
[[Category: Chung, C]]
[[Category: Chung, C]]
[[Category: Demont, E]]
[[Category: Demont, E]]
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[[Category: Bamborough, P]]
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[[Category: Atad2]]
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[[Category: Atpase family aaa domain-containing protein 2]]
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[[Category: Bromodomain]]
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[[Category: Epigenetic]]
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[[Category: Hydrolase]]
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[[Category: Inhibitor]]

Revision as of 14:35, 12 August 2015

Crystal structure of human ATAD2 bromodomain in complex with 4-((3R, 4R)-4-3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydroquinolin-8- yl-aminopiperidin-3-yloxymethyl)-1-thiane-1,1-dione

5a83, resolution 2.09Å

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