8dt4 - Revision history

OCA at 17:31, 18 October 2023

OCA — Wed, 18 Oct 2023 17:31:44 GMT

←Older revision		Revision as of 17:31, 18 October 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[8dt4]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8DT4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8DT4 FirstGlance]. <br>		<table><tr><td colspan='2'>[[8dt4]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8DT4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8DT4 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3VI:1,1-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}'>3VI</scene>, <scene name='pdbligand=DEP:DIETHYL+PHOSPHONATE'>DEP</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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]] 2.8Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3VI:1,1-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}'>3VI</scene>, <scene name='pdbligand=DEP:DIETHYL+PHOSPHONATE'>DEP</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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=8dt4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8dt4 OCA], [https://pdbe.org/8dt4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8dt4 RCSB], [https://www.ebi.ac.uk/pdbsum/8dt4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8dt4 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=8dt4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8dt4 OCA], [https://pdbe.org/8dt4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8dt4 RCSB], [https://www.ebi.ac.uk/pdbsum/8dt4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8dt4 ProSAT]</span></td></tr>
	</table>		</table>

OCA at 07:25, 3 November 2022

OCA — Thu, 03 Nov 2022 07:25:35 GMT

←Older revision		Revision as of 07:25, 3 November 2022
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-	'''Unreleased structure'''

-	~~The entry~~ 8dt4 is ~~ON HOLD until Paper~~ Publication	+	==X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4)==
		+	<StructureSection load='8dt4' size='340' side='right'caption='[[8dt4]], [[Resolution\|resolution]] 2.80Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8dt4]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=8DT4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8DT4 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=3VI:1,1-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}'>3VI</scene>, <scene name='pdbligand=DEP:DIETHYL+PHOSPHONATE'>DEP</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</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=8dt4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8dt4 OCA], [https://pdbe.org/8dt4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8dt4 RCSB], [https://www.ebi.ac.uk/pdbsum/8dt4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8dt4 ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/ACES_HUMAN ACES_HUMAN] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. Role in neuronal apoptosis.<ref>PMID:2714437</ref> <ref>PMID:1748670</ref> <ref>PMID:1517212</ref> <ref>PMID:11985878</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Organophosphorus (OP) compounds, including nerve agents and some pesticides, covalently bind to the catalytic serine of human acetylcholinesterase (hAChE), thereby inhibiting acetylcholine hydrolysis necessary for efficient neurotransmission. Oxime antidotes can reactivate the OP-conjugated hAChE, but reactivation efficiency can be low for pesticides, such as paraoxon (POX). Understanding structural and dynamic determinants of OP inhibition and reactivation can provide insights to design improved reactivators. Here, X-ray structures of hAChE with unaged POX, with POX and oximes MMB4 and RS170B, and with MMB4 are reported. A significant conformational distortion of the acyl loop was observed upon POX binding, being partially restored to the native conformation by oximes. Neutron vibrational spectroscopy combined with molecular dynamics simulations showed that picosecond vibrational dynamics of the acyl loop soften in the approximately 20-50 cm(-1) frequency range. The acyl loop structural perturbations may be correlated with its picosecond vibrational dynamics to yield more comprehensive template for structure-based reactivator design.

-	~~Authors: Kovalevsky, A.Y~~., Gerlits, O., ~~Radic~~, Z.	+	Structural and dynamic effects of paraoxon binding to human acetylcholinesterase by X-ray crystallography and inelastic neutron scattering.,Gerlits O, Fajer M, Cheng X, Blumenthal DK, Radic Z, Kovalevsky A Structure. 2022 Oct 12. pii: S0969-2126(22)00373-2. doi:, 10.1016/j.str.2022.09.006. PMID:36265484<ref>PMID:36265484</ref>

-	~~Description: X-ray structure~~ of ~~human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX~~-~~hAChE~~-~~MMB4)~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: ~~Radic, Z~~]]	+	<div class="pdbe-citations 8dt4" style="background-color:#fffaf0;"></div>
-	[[Category: Kovalevsky~~, A.Y~~]]	+	== References ==
-	[[Category: ~~Gerlits, O~~]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Gerlits O]]
		+	[[Category: Kovalevsky AY]]
		+	[[Category: Radic Z]]

OCA: Protected "8dt4" [edit=sysop:move=sysop]

OCA — Wed, 03 Aug 2022 03:56:02 GMT

Protected "8dt4" [edit=sysop:move=sysop]

←Older revision

Revision as of 03:56, 3 August 2022

OCA: New page: '''Unreleased structure''' The entry 8dt4 is ON HOLD until Paper Publication Authors: Kovalevsky, A.Y., Gerlits, O., Radic, Z. Description: X-ray structure of human acetylcholinesteras...

OCA — Wed, 03 Aug 2022 03:56:01 GMT

New page: '''Unreleased structure''' The entry 8dt4 is ON HOLD until Paper Publication Authors: Kovalevsky, A.Y., Gerlits, O., Radic, Z. Description: X-ray structure of human acetylcholinesteras...

New page

'''Unreleased structure'''

The entry 8dt4 is ON HOLD until Paper Publication

Authors: Kovalevsky, A.Y., Gerlits, O., Radic, Z.

Description: X-ray structure of human acetylcholinesterase ternary complex with paraoxon and oxime MMB4 (POX-hAChE-MMB4)
[[Category: Unreleased Structures]]
[[Category: Radic, Z]]
[[Category: Kovalevsky, A.Y]]
[[Category: Gerlits, O]]