7n7d: Difference between revisions

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'''Unreleased structure'''


The entry 7n7d is ON HOLD
==Solution structure of the MYC promoter G-quadruplex in complex with berberine: conformer A==
<StructureSection load='7n7d' size='340' side='right'caption='[[7n7d]], [[NMR_Ensembles_of_Models | 10 NMR models]]' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[7n7d]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7N7D OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7N7D FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BER:BERBERINE'>BER</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=7n7d FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7n7d OCA], [https://pdbe.org/7n7d PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7n7d RCSB], [https://www.ebi.ac.uk/pdbsum/7n7d PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7n7d ProSAT]</span></td></tr>
</table>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The medicinal natural product berberine is one of the most actively studied and pursued G-quadruplex (G4)-ligands. The major G-quadruplex formed in the promoter region of the MYC oncogene (MycG4) is an attractive drug target and a prominent example and model structure for parallel G-quadruplexes. G4-targeted berberine derivatives have been actively developed; however, the analogue design was based on a previous crystal structure in which berberine binds as a dimer to a parallel G-quadruplex. Herein, we show that in solution, the binding mode and stoichiometry of berberine are substantially different from the crystal structure: berberine binds as a monomer to MycG4 using a base-recruitment mechanism with a reversed orientation in that the positively charged convex side is actually positioned above the tetrad center. Our structure provides a physiologically relevant basis for the future structure-based rational design of G4-targeted berberine derivatives, and this study demonstrates that it is crucial to validate the ligand-DNA interactions.


Authors:  
Berberine Molecular Recognition of the Parallel MYC G-Quadruplex in Solution.,Dickerhoff J, Brundridge N, McLuckey SA, Yang D J Med Chem. 2021 Oct 22. doi: 10.1021/acs.jmedchem.1c01508. PMID:34677968<ref>PMID:34677968</ref>


Description:  
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Unreleased Structures]]
</div>
<div class="pdbe-citations 7n7d" style="background-color:#fffaf0;"></div>
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Dickerhoff, J]]
[[Category: Yang, D]]
[[Category: Berberine]]
[[Category: Cancer]]
[[Category: Dna]]
[[Category: Drug-dna complex]]
[[Category: G-quadruplex dna]]
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