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4b7z

From Proteopedia

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Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide

Structural highlights

4b7z is a 2 chain structure with sequence from Mus musculus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Method:	X-ray diffraction, Resolution 2.3Å
Ligands:	, , , ,
Resources:	FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

ACES_MOUSE Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft.

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^[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

References

↑ Andersson CD, Forsgren N, Akfur C, Allgardsson A, Berg L, Engdahl C, Qian W, Ekstrom FJ, Linusson A. Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors. J Med Chem. 2013 Aug 28. PMID:23984975 doi:10.1021/jm400990p

1 Structural highlights
2 Function
3 Publication Abstract from PubMed
4 See Also
5 References

Proteopedia Page Contributors and Editors (what is this?)

OCA

Retrieved from "http://52.214.119.220/wiki/index.php/4b7z"

@@ Line 3: / Line 3: @@
 <StructureSection load='4b7z' size='340' side='right'caption='[[4b7z]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
 == Structural highlights ==
-<table><tr><td colspan='2'>[[4b7z]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4B7Z OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4B7Z FirstGlance]. <br>
+<table><tr><td colspan='2'>[[4b7z]] 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=4B7Z OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4B7Z FirstGlance]. <br>
-</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=P6G:HEXAETHYLENE+GLYCOL'>P6G</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=Q4Q:N-[2-(DIETHYLAMINO)ETHYL]-1-(4-METHYLPHENYL)METHANESULFONAMIDE'>Q4Q</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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]] 2.3&#8491;</td></tr>
-<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1c2b|1c2b]], [[1c2o|1c2o]], [[1j06|1j06]], [[1j07|1j07]], [[1ku6|1ku6]], [[1maa|1maa]], [[1mah|1mah]], [[1n5m|1n5m]], [[1n5r|1n5r]], [[1q83|1q83]], [[1q84|1q84]], [[2c0p|2c0p]], [[2c0q|2c0q]], [[2h9y|2h9y]], [[2ha0|2ha0]], [[2ha2|2ha2]], [[2ha3|2ha3]], [[2ha4|2ha4]], [[2ha5|2ha5]], [[2ha6|2ha6]], [[2ha7|2ha7]], [[2jey|2jey]], [[2jez|2jez]], [[2jf0|2jf0]], [[2jge|2jge]], [[2jgf|2jgf]], [[2jgg|2jgg]], [[2jgh|2jgh]], [[2jgi|2jgi]], [[2jgj|2jgj]], [[2jgk|2jgk]], [[2jgl|2jgl]], [[2jgm|2jgm]], [[2whp|2whp]], [[2whq|2whq]], [[2whr|2whr]], [[2wls|2wls]], [[2wu3|2wu3]], [[2wu4|2wu4]], [[2xud|2xud]], [[2xuf|2xuf]], [[2xug|2xug]], [[2xuh|2xuh]], [[2xui|2xui]], [[2xuj|2xuj]], [[2xuk|2xuk]], [[2xuo|2xuo]], [[2xup|2xup]], [[2xuq|2xuq]], [[4a16|4a16]], [[4a23|4a23]], [[4ara|4ara]], [[4arb|4arb]], [[4b80|4b80]], [[4b81|4b81]], [[4b82|4b82]], [[4b83|4b83]], [[4b84|4b84]], [[4b85|4b85]]</div></td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=P6G:HEXAETHYLENE+GLYCOL'>P6G</scene>, <scene name='pdbligand=PEG:DI(HYDROXYETHYL)ETHER'>PEG</scene>, <scene name='pdbligand=Q4Q:N-[2-(DIETHYLAMINO)ETHYL]-1-(4-METHYLPHENYL)METHANESULFONAMIDE'>Q4Q</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Acetylcholinesterase Acetylcholinesterase], with EC number [https://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=4b7z FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4b7z OCA], [https://pdbe.org/4b7z PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4b7z RCSB], [https://www.ebi.ac.uk/pdbsum/4b7z PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4b7z ProSAT]</span></td></tr>
 </table>
 == 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 ==
@@ Line 27: / Line 26: @@
 __TOC__
 </StructureSection>
-[[Category: Acetylcholinesterase]]
 [[Category: Large Structures]]
-[[Category: Akfur, C]]
+[[Category: Mus musculus]]
-[[Category: Allgardsson, A]]
+[[Category: Akfur C]]
-[[Category: Andersson, C D]]
+[[Category: Allgardsson A]]
-[[Category: Berg, L]]
+[[Category: Andersson CD]]
-[[Category: Ekstrom, F]]
+[[Category: Berg L]]
-[[Category: Forsgren, N]]
+[[Category: Ekstrom F]]
-[[Category: Linusson, A]]
+[[Category: Forsgren N]]
-[[Category: Qian, W]]
+[[Category: Linusson A]]
-[[Category: Hydrolase]]
+[[Category: Qian W]]
-[[Category: Inhibitor]]

4b7z

From Proteopedia

Current revision

Mus musculus Acetylcholinesterase in complex with N-(2-Diethylamino-ethyl)-1-(4-methylphenyl)-methanesulfonamide

Structural highlights

Function

Publication Abstract from PubMed

See Also

References

Contents

Proteopedia Page Contributors and Editors (what is this?)

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