4lrg

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==Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide==
==Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide==
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<StructureSection load='4lrg' size='340' side='right' caption='[[4lrg]], [[Resolution|resolution]] 2.21&Aring;' scene=''>
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<StructureSection load='4lrg' size='340' side='right'caption='[[4lrg]], [[Resolution|resolution]] 2.21&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4lrg]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4LRG OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4LRG FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4lrg]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4LRG OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4LRG 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=1XB:2-[(6S)-4-(4-CHLOROPHENYL)-2,3,9-TRIMETHYL-6H-[1,2]OXAZOLO[5,4-C]THIENO[2,3-E]AZEPIN-6-YL]ACETAMIDE'>1XB</scene></td></tr>
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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]] 2.21&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4lr6|4lr6]]</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=1XB:2-[(6S)-4-(4-CHLOROPHENYL)-2,3,9-TRIMETHYL-6H-[1,2]OXAZOLO[5,4-C]THIENO[2,3-E]AZEPIN-6-YL]ACETAMIDE'>1XB</scene></td></tr>
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<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">BRD4, BRD4_HUMAN, HUNK1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=4lrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4lrg OCA], [https://pdbe.org/4lrg PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4lrg RCSB], [https://www.ebi.ac.uk/pdbsum/4lrg PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4lrg ProSAT]</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=4lrg FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4lrg OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4lrg RCSB], [http://www.ebi.ac.uk/pdbsum/4lrg PDBsum]</span></td></tr>
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</table>
</table>
== Disease ==
== Disease ==
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[[http://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Note=A chromosomal aberration involving BRD4 is found in a rare, aggressive, and lethal carcinoma arising in midline organs of young people. Translocation t(15;19)(q14;p13) with NUT which produces a BRD4-NUT fusion protein.<ref>PMID:12543779</ref> <ref>PMID:11733348</ref>
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[https://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN] Note=A chromosomal aberration involving BRD4 is found in a rare, aggressive, and lethal carcinoma arising in midline organs of young people. Translocation t(15;19)(q14;p13) with NUT which produces a BRD4-NUT fusion protein.<ref>PMID:12543779</ref> <ref>PMID:11733348</ref>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).
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[https://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The identification of a novel series of small molecule BET inhibitors is described. Using crystallographic binding modes of an amino-isoxazole fragment and known BET inhibitors, a structure-based drug design effort lead to a novel isoxazole azepine scaffold. This scaffold showed good potency in biochemical and cellular assays and oral activity in an in vivo model of BET inhibition.
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Discovery, Design, and Optimization of Isoxazole Azepine BET Inhibitors.,Gehling VS, Hewitt MC, Vaswani RG, Leblanc Y, Cote A, Nasveschuk CG, Taylor AM, Harmange JC, Audia JE, Pardo E, Joshi S, Sandy P, Mertz JA, Sims RJ 3rd, Bergeron L, Bryant BM, Bellon S, Poy F, Jayaram H, Sankaranarayanan R, Yellapantula S, Bangalore Srinivasamurthy N, Birudukota S, Albrecht BK ACS Med Chem Lett. 2013 Jul 16;4(9):835-40. doi: 10.1021/ml4001485. eCollection, 2013 Sep 12. PMID:24900758<ref>PMID:24900758</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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==See Also==
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</div>
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*[[Bromodomain-containing protein 3D structures|Bromodomain-containing protein 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Human]]
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[[Category: Homo sapiens]]
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[[Category: Albrecht, B]]
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[[Category: Large Structures]]
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[[Category: Audia, J]]
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[[Category: Albrecht B]]
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[[Category: Bellon, S]]
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[[Category: Audia J]]
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[[Category: Bergeron, L]]
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[[Category: Bellon S]]
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[[Category: Birudukota, S]]
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[[Category: Bergeron L]]
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[[Category: Bryant, B]]
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[[Category: Birudukota S]]
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[[Category: Cote, A]]
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[[Category: Bryant B]]
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[[Category: Gehling, V]]
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[[Category: Cote A]]
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[[Category: Harmange, J C]]
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[[Category: Gehling V]]
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[[Category: Hewitt, M]]
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[[Category: Harmange J-C]]
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[[Category: Jayaram, H]]
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[[Category: Hewitt M]]
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[[Category: Joshi, S]]
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[[Category: Jayaram H]]
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[[Category: Leblanc, Y]]
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[[Category: Joshi S]]
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[[Category: Mertz, J]]
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[[Category: Leblanc Y]]
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[[Category: Nandana, B S]]
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[[Category: Mertz J]]
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[[Category: Nasveschuk, C]]
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[[Category: Nandana BS]]
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[[Category: Pardo, E]]
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[[Category: Nasveschuk C]]
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[[Category: Poy, F]]
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[[Category: Pardo E]]
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[[Category: Ravichandran, S]]
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[[Category: Poy F]]
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[[Category: Sandy, P]]
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[[Category: Ravichandran S]]
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[[Category: Sims, R]]
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[[Category: Sandy P]]
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[[Category: Taylor, A]]
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[[Category: Sims R]]
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[[Category: Vaswani, R]]
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[[Category: Taylor A]]
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[[Category: Yellapuntala, S]]
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[[Category: Vaswani R]]
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[[Category: Bet inhibitor]]
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[[Category: Yellapuntala S]]
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[[Category: Brd4 first bromodomain]]
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[[Category: Transcription regulator-inhibitor complex]]
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Current revision

Structure of BRD4 bromodomain 1 with a dimethyl thiophene isoxazole azepine carboxamide

PDB ID 4lrg

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