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The | ==The ATAD2 bromodomain in complex with compound 12== | ||
<StructureSection load='6ept' size='340' side='right'caption='[[6ept]], [[Resolution|resolution]] 1.65Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[6ept]] 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=6EPT OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6EPT FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BQQ:(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide'>BQQ</scene>, <scene name='pdbligand=G1E:(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide'>G1E</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr> | |||
<tr id='gene'><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">ATAD2, L16, PRO2000 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr> | |||
<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> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=6ept FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6ept OCA], [http://pdbe.org/6ept PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6ept RCSB], [http://www.ebi.ac.uk/pdbsum/6ept PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6ept ProSAT]</span></td></tr> | |||
</table> | |||
== Function == | |||
[[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> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Small molecule ligand binding to the ATAD2 bromodomain is investigated here through the synergistic combination of molecular dynamics and protein crystallography. A previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074 has been found. Further, our investigations reveal how minor structural differences in the ligands result in binding with different plasticity of the ZA loop for this difficult-to-drug bromodomain. | |||
Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.,Dolbois A, Batiste L, Wiedmer L, Dong J, Brutsch M, Huang D, Deerain NM, Spiliotopoulos D, Cheng-Sanchez I, Laul E, Nevado C, Sledz P, Caflisch A ACS Med Chem Lett. 2020 Jun 30;11(8):1573-1580. doi:, 10.1021/acsmedchemlett.0c00080. eCollection 2020 Aug 13. PMID:32832026<ref>PMID:32832026</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
[[Category: | </div> | ||
<div class="pdbe-citations 6ept" style="background-color:#fffaf0;"></div> | |||
==See Also== | |||
*[[ATPase family AAA domain-containing protein|ATPase family AAA domain-containing protein]] | |||
== References == | |||
<references/> | |||
__TOC__ | |||
</StructureSection> | |||
[[Category: Adenosinetriphosphatase]] | |||
[[Category: Human]] | |||
[[Category: Large Structures]] | |||
[[Category: Caflisch, A]] | [[Category: Caflisch, A]] | ||
[[Category: Sledz, P]] | [[Category: Sledz, P]] | ||
[[Category: Atad2]] | |||
[[Category: Bromodomain]] | |||
[[Category: Complex]] | |||
[[Category: Cytosolic protein]] | |||
[[Category: Inhibitor]] | |||
Latest revision as of 10:28, 4 November 2020
The ATAD2 bromodomain in complex with compound 12The ATAD2 bromodomain in complex with compound 12
Structural highlights
Function[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.[1] Publication Abstract from PubMedSmall molecule ligand binding to the ATAD2 bromodomain is investigated here through the synergistic combination of molecular dynamics and protein crystallography. A previously unexplored conformation of the binding pocket upon rearrangement of the gatekeeper residue Ile1074 has been found. Further, our investigations reveal how minor structural differences in the ligands result in binding with different plasticity of the ZA loop for this difficult-to-drug bromodomain. Hitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.,Dolbois A, Batiste L, Wiedmer L, Dong J, Brutsch M, Huang D, Deerain NM, Spiliotopoulos D, Cheng-Sanchez I, Laul E, Nevado C, Sledz P, Caflisch A ACS Med Chem Lett. 2020 Jun 30;11(8):1573-1580. doi:, 10.1021/acsmedchemlett.0c00080. eCollection 2020 Aug 13. PMID:32832026[2] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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