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==Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13==
==Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13==
<StructureSection load='4pce' size='340' side='right' caption='[[4pce]], [[Resolution|resolution]] 1.29&Aring;' scene=''>
<StructureSection load='4pce' size='340' side='right'caption='[[4pce]], [[Resolution|resolution]] 1.29&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
<table><tr><td colspan='2'>[[4pce]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4PCE OCA]. <br>
<table><tr><td colspan='2'>[[4pce]] 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=4PCE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4PCE FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=2N0:1-BENZYL-2-ETHYL-1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE'>2N0</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene><br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.293&#8491;</td></tr>
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4pci|4pci]]</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=2N0:1-BENZYL-2-ETHYL-1,5,6,7-TETRAHYDRO-4H-INDOL-4-ONE'>2N0</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene></td></tr>
<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Glucokinase Glucokinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.2 2.7.1.2] </span></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4pce FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4pce OCA], [https://pdbe.org/4pce PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4pce RCSB], [https://www.ebi.ac.uk/pdbsum/4pce PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4pce ProSAT]</span></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=4pce FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4pce OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4pce RCSB], [http://www.ebi.ac.uk/pdbsum/4pce PDBsum]</span></td></tr>
</table>
<table>
== Disease ==
== Disease ==
[[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>
[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 ==
[[http://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).  
[https://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Bromodomains (BRDs) recognize acetyl-lysine modified histone tails mediating epigenetic processes. BRD4, a protein containing two bromodomains, has emerged as an attractive therapeutic target for several types of cancer as well as inflammatory diseases. Using a fragment-based in silico screening approach, we identified two small molecules that bind to the first bromodomain of BRD4 with low-micromolar affinity and favorable ligand efficiency (0.37kcal/mol per non-hydrogen atom), selectively over other families of bromodomains. Notably, the hit rate of the fragment-based in silico approach is about 10% as only 24 putative inhibitors, from an initial library of about 9 million molecules, were tested in vitro.
 
Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking.,Zhao H, Gartenmann L, Dong J, Spiliotopoulos D, Caflisch A Bioorg Med Chem Lett. 2014 Jun 1;24(11):2493-6. doi: 10.1016/j.bmcl.2014.04.017. , Epub 2014 Apr 13. PMID:24767840<ref>PMID:24767840</ref>
 
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 4pce" style="background-color:#fffaf0;"></div>
 
==See Also==
*[[Bromodomain-containing protein 3D structures|Bromodomain-containing protein 3D structures]]
== References ==
== References ==
<references/>
<references/>
__TOC__
__TOC__
</StructureSection>
</StructureSection>
[[Category: Caflisch, A.]]
[[Category: Homo sapiens]]
[[Category: Dong, J.]]
[[Category: Large Structures]]
[[Category: Transcription-transcription inhibitor complex]]
[[Category: Caflisch A]]
[[Category: Dong J]]
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