8am1 - Revision history

OCA at 08:12, 7 February 2024

OCA — Wed, 07 Feb 2024 08:12:36 GMT

←Older revision		Revision as of 08:12, 7 February 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[8am1]] is a 1 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=8AM1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AM1 FirstGlance]. <br>		<table><tr><td colspan='2'>[[8am1]] is a 1 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=8AM1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AM1 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=LWL:N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium'>LWL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=NH4:AMMONIUM+ION'>NH4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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]] 2.53Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=LWL:N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium'>LWL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=NH4:AMMONIUM+ION'>NH4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=8am1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8am1 OCA], [https://pdbe.org/8am1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8am1 RCSB], [https://www.ebi.ac.uk/pdbsum/8am1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8am1 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=8am1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8am1 OCA], [https://pdbe.org/8am1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8am1 RCSB], [https://www.ebi.ac.uk/pdbsum/8am1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8am1 ProSAT]</span></td></tr>
	</table>		</table>
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	== Function ==		== Function ==
	[https://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN] Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.<ref>PMID:19542320</ref> <ref>PMID:19452557</ref>		[https://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN] Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.<ref>PMID:19542320</ref> <ref>PMID:19452557</ref>
-	<div style="background-color:#fffaf0;">
-	== Publication Abstract from PubMed ==
-	We report the implementation of coordination complexes containing two types of cationic moieties, i. e. pyridinium and ammonium quaternary salt, as potential inhibitors of human cholinesterase enzymes. Utilization of ligands containing NNO-coordination site and binding zinc metal ion allowed mono- and tetra-nuclear complexes to be obtained with corner and grid structural type, respectively, thus affecting the overall charge of the compounds (from +1 to +8). We were able to examine for the first time the multivalency effect of metallosupramolecular species on their inhibitory abilities towards acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Importantly, resolution of the crystal structures of the obtained enzyme-substrate complexes provided a better understanding of the inhibition process at the molecular level.
-
-	Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.,Nachon F, Brazzolotto X, Dias J, Courageux C, Drozdz W, Cao XY, Stefankiewicz AR, Lehn JM Chembiochem. 2022 Dec 5;23(23):e202200456. doi: 10.1002/cbic.202200456. Epub 2022 , Nov 2. PMID:36193860<ref>PMID:36193860</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 8am1" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>

OCA at 08:15, 14 June 2023

OCA — Wed, 14 Jun 2023 08:15:05 GMT

←Older revision		Revision as of 08:15, 14 June 2023
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-	'''Unreleased structure'''

-	~~The entry~~ 8am1 is ~~ON HOLD until Paper~~ Publication	+	==Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium==
		+	<StructureSection load='8am1' size='340' side='right'caption='[[8am1]], [[Resolution\|resolution]] 2.53Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8am1]] is a 1 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=8AM1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8AM1 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=LWL:N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium'>LWL</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=NH4:AMMONIUM+ION'>NH4</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=8am1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8am1 OCA], [https://pdbe.org/8am1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8am1 RCSB], [https://www.ebi.ac.uk/pdbsum/8am1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8am1 ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[https://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN] Defects in BCHE are the cause of butyrylcholinesterase deficiency (BChE deficiency) [MIM:[https://omim.org/entry/177400 177400]. BChE deficiency is a metabolic disorder characterized by prolonged apnoea after the use of certain anesthetic drugs, including the muscle relaxants succinylcholine or mivacurium and other ester local anesthetics. The duration of the prolonged apnoea varies significantly depending on the extent of the enzyme deficiency. BChE deficiency is a multifactorial disorder. The hereditary condition is transmitted as an autosomal recessive trait.
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN] Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.<ref>PMID:19542320</ref> <ref>PMID:19452557</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	We report the implementation of coordination complexes containing two types of cationic moieties, i. e. pyridinium and ammonium quaternary salt, as potential inhibitors of human cholinesterase enzymes. Utilization of ligands containing NNO-coordination site and binding zinc metal ion allowed mono- and tetra-nuclear complexes to be obtained with corner and grid structural type, respectively, thus affecting the overall charge of the compounds (from +1 to +8). We were able to examine for the first time the multivalency effect of metallosupramolecular species on their inhibitory abilities towards acetylcholinesterase (AChE) and butyrylcholinesterase (BChE). Importantly, resolution of the crystal structures of the obtained enzyme-substrate complexes provided a better understanding of the inhibition process at the molecular level.

-	~~Authors: Nachon~~, F., Brazzolotto, X., Dias, J.	+	Grid-Type Quaternary Metallosupramolecular Compounds Inhibit Human Cholinesterases through Dynamic Multivalent Interactions.,Nachon F, Brazzolotto X, Dias J, Courageux C, Drozdz W, Cao XY, Stefankiewicz AR, Lehn JM Chembiochem. 2022 Dec 5;23(23):e202200456. doi: 10.1002/cbic.202200456. Epub 2022 , Nov 2. PMID:36193860<ref>PMID:36193860</ref>

-	~~Description: Human butyrylcholinesterase in complex with zinc and N~~,~~N,N-trimethyl-2~~-~~oxo~~-~~2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: Brazzolotto, X]]	+	<div class="pdbe-citations 8am1" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Nachon, F~~]]	+	== References ==
-	[[Category: ~~Dias, J~~]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Brazzolotto X]]
		+	[[Category: Dias J]]
		+	[[Category: Nachon F]]

OCA at 05:34, 14 September 2022

OCA — Wed, 14 Sep 2022 05:34:43 GMT

←Older revision		Revision as of 05:34, 14 September 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 8am1 is ON HOLD	+	The entry 8am1 is ON HOLD until Paper Publication

	Authors: Nachon, F., Brazzolotto, X., Dias, J.		Authors: Nachon, F., Brazzolotto, X., Dias, J.

OCA: Protected "8am1" [edit=sysop:move=sysop]

OCA — Wed, 10 Aug 2022 03:57:17 GMT

Protected "8am1" [edit=sysop:move=sysop]

←Older revision

Revision as of 03:57, 10 August 2022

OCA: New page: '''Unreleased structure''' The entry 8am1 is ON HOLD Authors: Nachon, F., Brazzolotto, X., Dias, J. Description: Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-...

OCA — Wed, 10 Aug 2022 03:57:16 GMT

New page: '''Unreleased structure''' The entry 8am1 is ON HOLD Authors: Nachon, F., Brazzolotto, X., Dias, J. Description: Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-...

New page

'''Unreleased structure'''

The entry 8am1 is ON HOLD

Authors: Nachon, F., Brazzolotto, X., Dias, J.

Description: Human butyrylcholinesterase in complex with zinc and N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium
[[Category: Unreleased Structures]]
[[Category: Brazzolotto, X]]
[[Category: Nachon, F]]
[[Category: Dias, J]]