4pce: Difference between revisions
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== Structural highlights == | == Structural highlights == | ||
<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> | <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 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> | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.293Å</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 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 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> | ||
</table> | </table> | ||
Latest revision as of 03:42, 28 December 2023
Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13
Structural highlights
DiseaseBRD4_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.[1] [2] FunctionBRD4_HUMAN Plays a role in a process governing chromosomal dynamics during mitosis (By similarity). Publication Abstract from PubMedBromodomains (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[3] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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