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3u8n

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==Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3950 (1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane)==
==Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3950 (1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane)==
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<StructureSection load='3u8n' size='340' side='right' caption='[[3u8n]], [[Resolution|resolution]] 2.35&Aring;' scene=''>
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<StructureSection load='3u8n' size='340' side='right'caption='[[3u8n]], [[Resolution|resolution]] 2.35&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[3u8n]] is a 20 chain structure with sequence from [http://en.wikipedia.org/wiki/Lymnaea_stagnalis Lymnaea stagnalis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3U8N OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3U8N FirstGlance]. <br>
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<table><tr><td colspan='2'>[[3u8n]] is a 20 chain structure with sequence from [https://en.wikipedia.org/wiki/Lymnaea_stagnalis Lymnaea stagnalis]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3U8N OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3U8N 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=09S:1-(6-BROMO-5-ETHOXYPYRIDIN-3-YL)-1,4-DIAZEPANE'>09S</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 2.35&#8491;</td></tr>
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<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3u8j|3u8j]], [[3u8k|3u8k]], [[3u8l|3u8l]], [[3u8m|3u8m]], [[1uw6|1uw6]], [[1uv6|1uv6]]</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=09S:1-(6-BROMO-5-ETHOXYPYRIDIN-3-YL)-1,4-DIAZEPANE'>09S</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></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=3u8n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3u8n OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3u8n RCSB], [http://www.ebi.ac.uk/pdbsum/3u8n PDBsum]</span></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=3u8n FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3u8n OCA], [https://pdbe.org/3u8n PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3u8n RCSB], [https://www.ebi.ac.uk/pdbsum/3u8n PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3u8n 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/ACHP_LYMST ACHP_LYMST] Binds to acetylcholine. Modulates neuronal synaptic transmission.
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The alpha4beta2 subtype of the nicotinic acetylcholine receptor has been pursued as a drug target for treatment of psychiatric and neurodegenerative disorders and smoking cessation aids for decades. Still, a thorough understanding of structure-function relationships of alpha4beta2 agonists is lacking. Using binding experiments, electrophysiology and x-ray crystallography we have investigated a consecutive series of five prototypical pyridine-containing agonists derived from 1-(pyridin-3-yl)-1,4-diazepane. A correlation between binding affinities at alpha4beta2 and the acetylcholine-binding protein from Lymnaea stagnalis (Ls-AChBP) confirms Ls-AChBP as structural surrogate for alpha4beta2 receptors. Crystal structures of five agonists with efficacies at alpha4beta2 from 21-76% were determined in complex with Ls-AChBP. No variation in closure of loop C is observed despite large efficacy variations. Instead, the efficacy of a compound appears tightly coupled to its ability to form a strong intersubunit bridge linking the primary and complementary binding interfaces. For the tested agonists, a specific halogen bond was observed to play a large role in establishing such strong intersubunit anchoring.
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Intersubunit bridge formation governs agonist efficacy at nicotinic acetylcholine alpha4beta2 receptors: unique role of halogen bonding revealed.,Rohde LA, Ahring PK, Jensen ML, Nielsen EO, Peters D, Helgstrand C, Krintel C, Harpsoe K, Gajhede M, Kastrup JS, Balle T J Biol Chem. 2012 Feb 3;287(6):4248-59. Epub 2011 Dec 13. PMID:22170047<ref>PMID:22170047</ref>
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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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==See Also==
==See Also==
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*[[Acetylcholine binding protein|Acetylcholine binding protein]]
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*[[Acetylcholine binding protein 3D structures|Acetylcholine binding protein 3D structures]]
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== References ==
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<references/>
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__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Large Structures]]
[[Category: Lymnaea stagnalis]]
[[Category: Lymnaea stagnalis]]
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[[Category: Ahring, P K]]
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[[Category: Ahring PK]]
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[[Category: Balle, T]]
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[[Category: Balle T]]
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[[Category: Gajhede, M]]
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[[Category: Gajhede M]]
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[[Category: Harpsoe, K]]
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[[Category: Harpsoe K]]
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[[Category: Helgstrand, C]]
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[[Category: Helgstrand C]]
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[[Category: Jensen, M L]]
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[[Category: Jensen ML]]
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[[Category: Kastrup, J S]]
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[[Category: Kastrup JS]]
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[[Category: Krintel, C]]
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[[Category: Krintel C]]
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[[Category: Nielsen, E O]]
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[[Category: Nielsen EO]]
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[[Category: Peters, D]]
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[[Category: Peters D]]
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[[Category: Rohde, L A.H]]
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[[Category: Rohde LAH]]
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[[Category: Acetylcholine]]
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[[Category: Acetylcholine-binding protein]]
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[[Category: Acetylcholine-binding protein-agonist complex]]
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[[Category: Agonist]]
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[[Category: Ligand-bindig domain]]
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[[Category: Lymnaea stagnali]]
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Current revision

Crystal structure of the acetylcholine binding protein (AChBP) from Lymnaea stagnalis in complex with NS3950 (1-(6-bromo-5-ethoxypyridin-3-yl)-1,4-diazepane)

PDB ID 3u8n

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