4btl - Revision history

OCA at 11:57, 20 December 2023

OCA — Wed, 20 Dec 2023 11:57:52 GMT

←Older revision		Revision as of 11:57, 20 December 2023
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<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>		<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>
-	</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>	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution\|Resolution]] 2.5Å</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>
	<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>		<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>
	</table>		</table>
	== Function ==		== Function ==
-	[[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.	+	[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.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	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.
		+
		+	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>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 4btl" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]		*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 17:07, 7 September 2022

OCA — Wed, 07 Sep 2022 17:07:07 GMT

←Older revision		Revision as of 17:07, 7 September 2022
Line 1:		Line 1:

	==Aromatic interactions in acetylcholinesterase-inhibitor complexes==		==Aromatic interactions in acetylcholinesterase-inhibitor complexes==
-	<StructureSection load='4btl' size='340' side='right' caption='[[4btl]], [[Resolution\|resolution]] 2.50Å' scene=''>	+	<StructureSection load='4btl' size='340' side='right'caption='[[4btl]], [[Resolution\|resolution]] 2.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<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>	+	<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>
-	</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>~~	+	</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>
-	<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>	+	<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>
-	<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>	+
	</table>		</table>
	== Function ==		== Function ==
-	[[~~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.	+	[[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.
-	~~<div style="background-color:#fffaf0;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	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.	+
-		+
-	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>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 4btl" style="background-color:#fffaf0;"></div>~~	+

	==See Also==		==See Also==
	*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]		*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]
-	*[[3D structures of acetylcholinesterase\|3D structures of acetylcholinesterase]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Acetylcholinesterase~~]]	+	[[Category: Large Structures]]
-	[[Category: ~~Lk3 transgenic mice~~]]	+	[[Category: Mus musculus]]
-	[[Category: Akfur, C]]	+	[[Category: Akfur C]]
-	[[Category: Allgardsson, A]]	+	[[Category: Allgardsson A]]
-	[[Category: Andersson~~, C D~~]]	+	[[Category: Andersson CD]]
-	[[Category: Berg, L]]	+	[[Category: Berg L]]
-	[[Category: Ekstrom, F]]	+	[[Category: Ekstrom F]]
-	[[Category: Engdahl, C]]	+	[[Category: Engdahl C]]
-	[[Category: Forsgren, N]]	+	[[Category: Forsgren N]]
-	[[Category: Linusson, A]]	+	[[Category: Linusson A]]
-	[[Category: Qian, W]]	+	[[Category: Qian W]]
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Inhibitor~~]]	+

OCA at 07:47, 17 January 2018

OCA — Wed, 17 Jan 2018 07:47:08 GMT

←Older revision		Revision as of 07:47, 17 January 2018
Line 21:		Line 21:

	==See Also==		==See Also==
-	*[[Acetylcholinesterase\|Acetylcholinesterase]]	+	*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]
	*[[3D structures of acetylcholinesterase\|3D structures of acetylcholinesterase]]		*[[3D structures of acetylcholinesterase\|3D structures of acetylcholinesterase]]
	== References ==		== References ==

OCA at 21:05, 4 August 2016

OCA — Thu, 04 Aug 2016 21:05:25 GMT

←Older revision		Revision as of 21:05, 4 August 2016
Line 1:		Line 1:
		+
	==Aromatic interactions in acetylcholinesterase-inhibitor complexes==		==Aromatic interactions in acetylcholinesterase-inhibitor complexes==
	<StructureSection load='4btl' size='340' side='right' caption='[[4btl]], [[Resolution\|resolution]] 2.50Å' scene=''>		<StructureSection load='4btl' size='340' side='right' caption='[[4btl]], [[Resolution\|resolution]] 2.50Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4btl]] is a 2 chain structure with sequence from [http://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 [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BTL FirstGlance]. <br>	+	<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>
	</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>		</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>
	<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>		<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>
-	<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://www.rcsb.org/pdb/explore.do?structureId=4btl RCSB], [http://www.ebi.ac.uk/pdbsum/4btl PDBsum]</span></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=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>
	</table>		</table>
	== Function ==		== Function ==
Line 17:		Line 18:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 4btl" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
	*[[Acetylcholinesterase\|Acetylcholinesterase]]		*[[Acetylcholinesterase\|Acetylcholinesterase]]
		+	*[[3D structures of acetylcholinesterase\|3D structures of acetylcholinesterase]]
	== References ==		== References ==
	<references/>		<references/>
Line 25:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: Acetylcholinesterase]]		[[Category: Acetylcholinesterase]]
-	[[Category: ~~Mus musculus~~]]	+	[[Category: Lk3 transgenic mice]]
	[[Category: Akfur, C]]		[[Category: Akfur, C]]
	[[Category: Allgardsson, A]]		[[Category: Allgardsson, A]]

OCA at 13:09, 25 December 2014

OCA — Thu, 25 Dec 2014 13:09:12 GMT

←Older revision		Revision as of 13:09, 25 December 2014
Line 7:		Line 7:
	<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://www.rcsb.org/pdb/explore.do?structureId=4btl RCSB], [http://www.ebi.ac.uk/pdbsum/4btl PDBsum]</span></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=4btl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4btl OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4btl RCSB], [http://www.ebi.ac.uk/pdbsum/4btl PDBsum]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[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.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==

OCA at 10:08, 21 December 2014

OCA — Sun, 21 Dec 2014 10:08:00 GMT

←Older revision		Revision as of 10:08, 21 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_4btl~~\| ~~PDB~~=4btl \| ~~SCENE~~= }}	+	==Aromatic interactions in acetylcholinesterase-inhibitor complexes==
-	===~~Aromatic interactions in acetylcholinesterase~~-~~inhibitor complexes~~===	+	<StructureSection load='4btl' size='340' side='right' caption='[[4btl]], [[Resolution\|resolution]] 2.50Å' scene=''>
-	~~{{ABSTRACT_PUBMED_23984975}}~~	+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4btl]] is a 2 chain structure with sequence from [http://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 [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4BTL FirstGlance]. <br>
		+	</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>
		+	<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>
		+	<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://www.rcsb.org/pdb/explore.do?structureId=4btl RCSB], [http://www.ebi.ac.uk/pdbsum/4btl PDBsum]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	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.

-	~~==Function==~~	+	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>
-	~~[[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.~~	+

-	~~==About this Structure==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[4btl]] is~~ a ~~2 chain structure with sequence from [http://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].~~	+	</div>

-	==~~Reference~~==	+	==See Also==
-	~~<ref group~~=~~"xtra">PMID:023984975</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	*[[Acetylcholinesterase\|Acetylcholinesterase]]
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Acetylcholinesterase]]		[[Category: Acetylcholinesterase]]
	[[Category: Mus musculus]]		[[Category: Mus musculus]]
-	[[Category: Akfur, C.]]	+	[[Category: Akfur, C]]
-	[[Category: Allgardsson, A.]]	+	[[Category: Allgardsson, A]]
-	[[Category: Andersson, C D.]]	+	[[Category: Andersson, C D]]
-	[[Category: Berg, L.]]	+	[[Category: Berg, L]]
-	[[Category: Ekstrom, F.]]	+	[[Category: Ekstrom, F]]
-	[[Category: Engdahl, C.]]	+	[[Category: Engdahl, C]]
-	[[Category: Forsgren, N.]]	+	[[Category: Forsgren, N]]
-	[[Category: Linusson, A.]]	+	[[Category: Linusson, A]]
-	[[Category: Qian, W~~.]]~~	+	[[Category: Qian, W]]
-	~~[[Category: Acetylcholinesterase~~]]	+
	[[Category: Hydrolase]]		[[Category: Hydrolase]]
	[[Category: Inhibitor]]		[[Category: Inhibitor]]

OCA at 05:25, 12 September 2013

OCA — Thu, 12 Sep 2013 05:25:08 GMT

←Older revision		Revision as of 05:25, 12 September 2013
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	{{STRUCTURE_4btl\| PDB=4btl \| SCENE= }}
		+	===Aromatic interactions in acetylcholinesterase-inhibitor complexes===
		+	{{ABSTRACT_PUBMED_23984975}}

-	~~The entry 4btl is ON HOLD until Paper Publication~~	+	==Function==
		+	[[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.

-	~~Authors~~: ~~Andersson, C~~.D.~~, Forsgren, N~~.~~, Akfur, C., Allgardsson, A., Qian, W., Engdahl, C~~.~~, Berg, L~~.~~, Ekstrom, F~~.~~, Linusson, A~~.	+	==About this Structure==
		+	[[4btl]] is a 2 chain structure with sequence from [http://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].

-	~~Description~~: ~~Aromatic interactions in acetylcholinesterase-inhibitor complexes~~	+	==Reference==
		+	<ref group="xtra">PMID:023984975</ref><references group="xtra"/><references/>
		+	[[Category: Acetylcholinesterase]]
		+	[[Category: Mus musculus]]
		+	[[Category: Akfur, C.]]
		+	[[Category: Allgardsson, A.]]
		+	[[Category: Andersson, C D.]]
		+	[[Category: Berg, L.]]
		+	[[Category: Ekstrom, F.]]
		+	[[Category: Engdahl, C.]]
		+	[[Category: Forsgren, N.]]
		+	[[Category: Linusson, A.]]
		+	[[Category: Qian, W.]]
		+	[[Category: Acetylcholinesterase]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitor]]

OCA at 12:52, 3 July 2013

OCA — Wed, 03 Jul 2013 12:52:16 GMT

←Older revision		Revision as of 12:52, 3 July 2013
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4btl is ON HOLD	+	The entry 4btl is ON HOLD until Paper Publication

	Authors: Andersson, C.D., Forsgren, N., Akfur, C., Allgardsson, A., Qian, W., Engdahl, C., Berg, L., Ekstrom, F., Linusson, A.		Authors: Andersson, C.D., Forsgren, N., Akfur, C., Allgardsson, A., Qian, W., Engdahl, C., Berg, L., Ekstrom, F., Linusson, A.

	Description: Aromatic interactions in acetylcholinesterase-inhibitor complexes		Description: Aromatic interactions in acetylcholinesterase-inhibitor complexes

OCA: Protected "4btl" [edit=sysop:move=sysop]

OCA — Sun, 30 Jun 2013 08:29:28 GMT

Protected "4btl" [edit=sysop:move=sysop]

←Older revision

Revision as of 08:29, 30 June 2013

OCA: New page: '''Unreleased structure''' The entry 4btl is ON HOLD Authors: Andersson, C.D., Forsgren, N., Akfur, C., Allgardsson, A., Qian, W., Engdahl, C., Berg, L., Ekstrom, F., Linusson, A. Desc...

OCA — Sun, 30 Jun 2013 08:29:28 GMT

New page: '''Unreleased structure''' The entry 4btl is ON HOLD Authors: Andersson, C.D., Forsgren, N., Akfur, C., Allgardsson, A., Qian, W., Engdahl, C., Berg, L., Ekstrom, F., Linusson, A. Desc...

New page

'''Unreleased structure'''

The entry 4btl is ON HOLD

Authors: Andersson, C.D., Forsgren, N., Akfur, C., Allgardsson, A., Qian, W., Engdahl, C., Berg, L., Ekstrom, F., Linusson, A.

Description: Aromatic interactions in acetylcholinesterase-inhibitor complexes