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5ke4
From Proteopedia
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| - | '''Unreleased structure''' | ||
| - | + | ==Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 6 nicotinic acetylcholine receptor in complex with 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)- N,N-dimethylethanamine (BPC)== | |
| + | <StructureSection load='5ke4' size='340' side='right' caption='[[5ke4]], [[Resolution|resolution]] 2.55Å' scene=''> | ||
| + | == Structural highlights == | ||
| + | <table><tr><td colspan='2'>[[5ke4]] is a 5 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5KE4 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5KE4 FirstGlance]. <br> | ||
| + | </td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6S7:2-((5-(3,7-DIAZABICYCLO[3.3.1]NONAN-3-YL)PYRIDIN-3-YL)OXY)-N,N-DIMETHYLETHANAMINE'>6S7</scene></td></tr> | ||
| + | <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=5ke4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ke4 OCA], [http://pdbe.org/5ke4 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ke4 RCSB], [http://www.ebi.ac.uk/pdbsum/5ke4 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ke4 ProSAT]</span></td></tr> | ||
| + | </table> | ||
| + | <div style="background-color:#fffaf0;"> | ||
| + | == Publication Abstract from PubMed == | ||
| + | The association of two pharmacophoric entities generates so-called 'twin drugs' or dimer derivatives. We applied this approach for the design of a small compound library for the interaction with alpha4beta2( *) nicotinic acetylcholine receptors (nAChRs). In this compound series, the nAChR ligand N,N-dimethyl-2-(pyridin-3-yloxy)ethan-1-amine 9 served as one pharmacological entity and it was initially kept constant as one part of the 'twin' compound. 'Twin' compounds with identical or non-identical entities using the 'no linker mode' or 'overlap' mode were synthesized and evaluated for their nAChR affinities. Compound 17a showed the highest affinity for the alpha4beta2( *) nAChR subtype (Ki=0.188 nM) and its (di)fluoro analogs could retain nanomolar affinities, when replacing pyridine as the hydrogen bond acceptor system by mono- or difluoro-phenyls. The 'twin drug' approach proved to provide compounds with high affinity and subtype selectivity for alpha4beta2( *) nAChRs. | ||
| - | + | The twin drug approach for novel nicotinic acetylcholine receptor ligands.,Tomassoli I, Gundisch D Bioorg Med Chem. 2015 Aug 1;23(15):4375-89. doi: 10.1016/j.bmc.2015.06.034. Epub , 2015 Jun 20. PMID:26142318<ref>PMID:26142318</ref> | |
| - | + | From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |
| - | [[Category: | + | </div> |
| + | <div class="pdbe-citations 5ke4" style="background-color:#fffaf0;"></div> | ||
| + | == References == | ||
| + | <references/> | ||
| + | __TOC__ | ||
| + | </StructureSection> | ||
| + | [[Category: Bobango, J]] | ||
[[Category: Ralston, R]] | [[Category: Ralston, R]] | ||
[[Category: Sankaran, B]] | [[Category: Sankaran, B]] | ||
| - | [[Category: Talley, | + | [[Category: Talley, I T]] |
| - | [[Category: | + | [[Category: Talley, T T]] |
[[Category: Wu, J]] | [[Category: Wu, J]] | ||
| - | [[Category: | + | [[Category: Acetylcholine]] |
| + | [[Category: Acetylcholine-binding protein]] | ||
| + | [[Category: Achbp]] | ||
| + | [[Category: Nicotinic]] | ||
Revision as of 02:12, 13 July 2016
Crystal structure of a chimeric acetylcholine binding protein from Aplysia californica (Ac-AChBP) containing loop C from the human alpha 6 nicotinic acetylcholine receptor in complex with 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)- N,N-dimethylethanamine (BPC)
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