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4btl

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==Aromatic interactions in acetylcholinesterase-inhibitor complexes==
==Aromatic interactions in acetylcholinesterase-inhibitor complexes==
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<StructureSection load='4btl' size='340' side='right' caption='[[4btl]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
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<StructureSection load='4btl' size='340' side='right'caption='[[4btl]], [[Resolution|resolution]] 2.50&Aring;' scene=''>
== Structural highlights ==
== Structural highlights ==
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<table><tr><td colspan='2'>[[4btl]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Lk3_transgenic_mice Lk3 transgenic mice]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BTL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BTL FirstGlance]. <br>
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<table><tr><td colspan='2'>[[4btl]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Mus_musculus Mus musculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4BTL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4BTL 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=5GZ:4-(2-CHLORO-6-NITROPHENOXY)-N-[2-(DIETHYLAMINO)ETHYL]BENZENESULFONAMIDE'>5GZ</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=PE3:3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL'>PE3</scene></td></tr>
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</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5GZ:4-(2-CHLORO-6-NITROPHENOXY)-N-[2-(DIETHYLAMINO)ETHYL]BENZENESULFONAMIDE'>5GZ</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=PE3:3,6,9,12,15,18,21,24,27,30,33,36,39-TRIDECAOXAHENTETRACONTANE-1,41-DIOL'>PE3</scene></td></tr>
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<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Acetylcholinesterase Acetylcholinesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.7 3.1.1.7] </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=4btl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4btl OCA], [https://pdbe.org/4btl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4btl RCSB], [https://www.ebi.ac.uk/pdbsum/4btl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4btl ProSAT]</span></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=4btl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4btl OCA], [http://pdbe.org/4btl PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4btl RCSB], [http://www.ebi.ac.uk/pdbsum/4btl PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4btl ProSAT]</span></td></tr>
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</table>
</table>
== Function ==
== Function ==
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[[http://www.uniprot.org/uniprot/ACES_MOUSE ACES_MOUSE]] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft.
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[[https://www.uniprot.org/uniprot/ACES_MOUSE ACES_MOUSE]] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft.
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The molecular interactions between the enzyme acetylcholinesterase (AChE) and two compound classes consisting of N-[2-(diethylamino)-ethyl]-benzenesulfonamides and N-[2-(diethylamino)-ethyl]-benzenemethanesulfonamides have been investigated using organic synthesis, enzymatic assays, X-ray crystallography, and thermodynamic profiling. The inhibitors' aromatic properties were varied to establish structure-activity relationships (SAR) between the inhibitors and the peripheral anionic site (PAS) of AChE. The two structurally similar compound classes proved to have distinctly divergent SARs in terms of their inhibition capacity of AChE. Eight X-ray structures revealed that the two sets have different conformations in PAS. Furthermore, thermodynamic profiles of the binding between compounds and AChE revealed class-dependent differences of the entropy/enthalpy contributions to the free energy of binding. Further development of the entropy-favored compound class resulted in the synthesis of the most potent inhibitor, and an extension beyond the established SARs. The divergent SARs will be utilized to develop reversible inhibitors of AChE into reactivators of nerve agent inhibited AChE.
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Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors.,Andersson CD, Forsgren N, Akfur C, Allgardsson A, Berg L, Engdahl C, Qian W, Ekstrom FJ, Linusson A J Med Chem. 2013 Aug 28. PMID:23984975<ref>PMID:23984975</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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<div class="pdbe-citations 4btl" style="background-color:#fffaf0;"></div>
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==See Also==
==See Also==
*[[Acetylcholinesterase 3D structures|Acetylcholinesterase 3D structures]]
*[[Acetylcholinesterase 3D structures|Acetylcholinesterase 3D structures]]
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*[[3D structures of acetylcholinesterase|3D structures of acetylcholinesterase]]
 
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== References ==
 
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<references/>
 
__TOC__
__TOC__
</StructureSection>
</StructureSection>
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[[Category: Acetylcholinesterase]]
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[[Category: Large Structures]]
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[[Category: Lk3 transgenic mice]]
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[[Category: Mus musculus]]
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[[Category: Akfur, C]]
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[[Category: Akfur C]]
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[[Category: Allgardsson, A]]
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[[Category: Allgardsson A]]
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[[Category: Andersson, C D]]
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[[Category: Andersson CD]]
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[[Category: Berg, L]]
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[[Category: Berg L]]
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[[Category: Ekstrom, F]]
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[[Category: Ekstrom F]]
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[[Category: Engdahl, C]]
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[[Category: Engdahl C]]
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[[Category: Forsgren, N]]
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[[Category: Forsgren N]]
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[[Category: Linusson, A]]
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[[Category: Linusson A]]
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[[Category: Qian, W]]
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[[Category: Qian W]]
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[[Category: Hydrolase]]
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[[Category: Inhibitor]]
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Revision as of 17:07, 7 September 2022

Aromatic interactions in acetylcholinesterase-inhibitor complexes

PDB ID 4btl

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