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[[ | ==ACETYLCHOLINE BINDING PROTEIN (ACHBP) AS TEMPLATE FOR HIERARCHICAL IN SILICO SCREENING PROCEDURES TO IDENTIFY STRUCTURALLY NOVEL LIGANDS FOR THE NICOTINIC RECEPTORS== | ||
<StructureSection load='2xnu' size='340' side='right' caption='[[2xnu]], [[Resolution|resolution]] 2.55Å' scene=''> | |||
== Structural highlights == | |||
<table><tr><td colspan='2'>[[2xnu]] is a 5 chain structure with sequence from [http://en.wikipedia.org/wiki/Aplysia_californica Aplysia californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XNU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2XNU FirstGlance]. <br> | |||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=VU3:2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE'>VU3</scene></td></tr> | |||
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[2wn9|2wn9]], [[2w8f|2w8f]], [[2byp|2byp]], [[2c9t|2c9t]], [[2byq|2byq]], [[2w8g|2w8g]], [[2x00|2x00]], [[2uz6|2uz6]], [[2wnl|2wnl]], [[2br7|2br7]], [[2br8|2br8]], [[2byr|2byr]], [[2byn|2byn]], [[2bys|2bys]], [[2w8e|2w8e]], [[2wnj|2wnj]], [[2wzy|2wzy]], [[2wnc|2wnc]], [[2xnt|2xnt]], [[2xnv|2xnv]]</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=2xnu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xnu OCA], [http://www.rcsb.org/pdb/explore.do?structureId=2xnu RCSB], [http://www.ebi.ac.uk/pdbsum/2xnu PDBsum]</span></td></tr> | |||
</table> | |||
<div style="background-color:#fffaf0;"> | |||
== Publication Abstract from PubMed == | |||
Hierarchical in silico screening protocols against the agonist bound acetylcholine binding protein (AChBP) crystal structure were efficient in identifying novel chemotypes for AChBP and the human alpha7 receptor. Two hit structures were cocrystallized with AChBP revealing intermolecular cation-pi interactions with loop C but lacking intermolecular hydrogen bonding. The compounds act as competitive alpha7 receptor antagonists and as non-competitive alpha4beta2 receptor inhibitors. These results underline the usability of AChBP in structure-based in silico screening strategies in finding novel scaffolds for the alpha7 receptor, but also illustrates some limitations of using AChBP as bait to find competitive alpha4beta2 receptor ligands and alpha7 receptor agonists. | |||
Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors.,Akdemir A, Rucktooa P, Jongejan A, Elk R, Bertrand S, Sixma TK, Bertrand D, Smit AB, Leurs R, de Graaf C, de Esch IJ Bioorg Med Chem. 2011 Oct 15;19(20):6107-19. Epub 2011 Aug 27. PMID:21920761<ref>PMID:21920761</ref> | |||
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br> | |||
</div> | |||
==See Also== | ==See Also== | ||
*[[Acetylcholine binding protein|Acetylcholine binding protein]] | *[[Acetylcholine binding protein|Acetylcholine binding protein]] | ||
== References == | |||
== | <references/> | ||
< | __TOC__ | ||
</StructureSection> | |||
[[Category: Aplysia californica]] | [[Category: Aplysia californica]] | ||
[[Category: Akdemir, A.]] | [[Category: Akdemir, A.]] | ||
Revision as of 16:14, 22 October 2014
ACETYLCHOLINE BINDING PROTEIN (ACHBP) AS TEMPLATE FOR HIERARCHICAL IN SILICO SCREENING PROCEDURES TO IDENTIFY STRUCTURALLY NOVEL LIGANDS FOR THE NICOTINIC RECEPTORSACETYLCHOLINE BINDING PROTEIN (ACHBP) AS TEMPLATE FOR HIERARCHICAL IN SILICO SCREENING PROCEDURES TO IDENTIFY STRUCTURALLY NOVEL LIGANDS FOR THE NICOTINIC RECEPTORS
Structural highlights
Publication Abstract from PubMedHierarchical in silico screening protocols against the agonist bound acetylcholine binding protein (AChBP) crystal structure were efficient in identifying novel chemotypes for AChBP and the human alpha7 receptor. Two hit structures were cocrystallized with AChBP revealing intermolecular cation-pi interactions with loop C but lacking intermolecular hydrogen bonding. The compounds act as competitive alpha7 receptor antagonists and as non-competitive alpha4beta2 receptor inhibitors. These results underline the usability of AChBP in structure-based in silico screening strategies in finding novel scaffolds for the alpha7 receptor, but also illustrates some limitations of using AChBP as bait to find competitive alpha4beta2 receptor ligands and alpha7 receptor agonists. Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors.,Akdemir A, Rucktooa P, Jongejan A, Elk R, Bertrand S, Sixma TK, Bertrand D, Smit AB, Leurs R, de Graaf C, de Esch IJ Bioorg Med Chem. 2011 Oct 15;19(20):6107-19. Epub 2011 Aug 27. PMID:21920761[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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