5ke4

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==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)==
==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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<StructureSection load='5ke4' size='340' side='right' caption='[[5ke4]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
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<StructureSection load='5ke4' size='340' side='right'caption='[[5ke4]], [[Resolution|resolution]] 2.55&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<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>
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<table><tr><td colspan='2'>[[5ke4]] is a 5 chain structure with sequence from [https://en.wikipedia.org/wiki/Aplysia_californica Aplysia californica]. 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 [https://proteopedia.org/fgij/fg.htm?mol=5KE4 FirstGlance]. <br>
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</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>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.554&#8491;</td></tr>
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<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>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=5ke4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ke4 OCA], [https://pdbe.org/5ke4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ke4 RCSB], [https://www.ebi.ac.uk/pdbsum/5ke4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ke4 ProSAT]</span></td></tr>
</table>
</table>
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<div style="background-color:#fffaf0;">
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== Function ==
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== Publication Abstract from PubMed ==
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[https://www.uniprot.org/uniprot/Q8WSF8_APLCA Q8WSF8_APLCA]
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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.
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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>
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==See Also==
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*[[Acetylcholine binding protein 3D structures|Acetylcholine binding protein 3D structures]]
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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<div class="pdbe-citations 5ke4" style="background-color:#fffaf0;"></div>
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Bobango, J]]
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[[Category: Aplysia californica]]
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[[Category: Ralston, R]]
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[[Category: Large Structures]]
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[[Category: Sankaran, B]]
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[[Category: Bobango J]]
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[[Category: Talley, I T]]
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[[Category: Ralston R]]
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[[Category: Talley, T T]]
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[[Category: Sankaran B]]
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[[Category: Wu, J]]
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[[Category: Talley IT]]
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[[Category: Acetylcholine]]
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[[Category: Talley TT]]
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[[Category: Acetylcholine-binding protein]]
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[[Category: Wu J]]
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[[Category: Achbp]]
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[[Category: Nicotinic]]
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Current revision

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)

PDB ID 5ke4

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