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| | <StructureSection load='2xnv' size='340' side='right'caption='[[2xnv]], [[Resolution|resolution]] 2.44Å' scene=''> | | <StructureSection load='2xnv' size='340' side='right'caption='[[2xnv]], [[Resolution|resolution]] 2.44Å' scene=''> |
| | == Structural highlights == | | == Structural highlights == |
| - | <table><tr><td colspan='2'>[[2xnv]] is a 10 chain structure with sequence from [http://en.wikipedia.org/wiki/Aplca Aplca]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2XNV OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2XNV FirstGlance]. <br> | + | <table><tr><td colspan='2'>[[2xnv]] is a 10 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=2XNV OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XNV 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> | + | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.44Å</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]], [[2br8|2br8]], [[2br7|2br7]], [[2byr|2byr]], [[2bys|2bys]], [[2byn|2byn]], [[2wnj|2wnj]], [[2w8e|2w8e]], [[2wzy|2wzy]], [[2wnc|2wnc]], [[2xnt|2xnt]], [[2xnu|2xnu]]</td></tr> | + | <tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=VU3:2-(2-(4-PHENYLPIPERIDIN-1-YL)ETHYL)-1H-INDOLE'>VU3</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=2xnv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xnv OCA], [http://pdbe.org/2xnv PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=2xnv RCSB], [http://www.ebi.ac.uk/pdbsum/2xnv PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=2xnv ProSAT]</span></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=2xnv FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xnv OCA], [https://pdbe.org/2xnv PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xnv RCSB], [https://www.ebi.ac.uk/pdbsum/2xnv PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xnv ProSAT]</span></td></tr> |
| | </table> | | </table> |
| | + | == Function == |
| | + | [https://www.uniprot.org/uniprot/Q8WSF8_APLCA Q8WSF8_APLCA] |
| | <div style="background-color:#fffaf0;"> | | <div style="background-color:#fffaf0;"> |
| | == Publication Abstract from PubMed == | | == Publication Abstract from PubMed == |
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| | __TOC__ | | __TOC__ |
| | </StructureSection> | | </StructureSection> |
| - | [[Category: Aplca]] | + | [[Category: Aplysia californica]] |
| | [[Category: Large Structures]] | | [[Category: Large Structures]] |
| - | [[Category: Akdemir, A]] | + | [[Category: Akdemir A]] |
| - | [[Category: Rucktooa, P]] | + | [[Category: Rucktooa P]] |
| - | [[Category: Sixma, T K]] | + | [[Category: Sixma TK]] |
| - | [[Category: DeEsch, I]] | + | [[Category: DeEsch I]] |
| - | [[Category: Choline-binding protein]]
| + | |
| - | [[Category: Cys-loop receptor]]
| + | |
| - | [[Category: Electrophysiology]]
| + | |
| - | [[Category: In-silico screening]]
| + | |
| - | [[Category: Ligand-gated ion channel]]
| + | |
| - | [[Category: Receptor]]
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| Structural highlights
Function
Q8WSF8_APLCA
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[1]
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
See Also
References
- ↑ Akdemir A, Rucktooa P, Jongejan A, Elk R, Bertrand S, Sixma TK, Bertrand D, Smit AB, Leurs R, de Graaf C, de Esch IJ. Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors. Bioorg Med Chem. 2011 Oct 15;19(20):6107-19. Epub 2011 Aug 27. PMID:21920761 doi:10.1016/j.bmc.2011.08.028
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