5nau - Revision history

OCA at 12:43, 15 November 2023

OCA — Wed, 15 Nov 2023 12:43:36 GMT

←Older revision		Revision as of 12:43, 15 November 2023
Line 3:		Line 3:
	<StructureSection load='5nau' size='340' side='right'caption='[[5nau]], [[Resolution\|resolution]] 2.25Å' scene=''>		<StructureSection load='5nau' size='340' side='right'caption='[[5nau]], [[Resolution\|resolution]] 2.25Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5nau]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/Tetronarce_californica Tetronarce californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NAU OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5NAU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5nau]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Tetronarce_californica Tetronarce californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NAU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5NAU FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=DZ0:(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one'>DZ0</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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]] 2.25Å</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='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=DZ0:(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one'>DZ0</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=5nau FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nau OCA], [~~http~~://pdbe.org/5nau PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5nau RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5nau PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5nau 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=5nau FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nau OCA], [https://pdbe.org/5nau PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5nau RCSB], [https://www.ebi.ac.uk/pdbsum/5nau PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5nau ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/ACES_TETCF ACES_TETCF]] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. May be involved in cell-cell interactions.	+	[https://www.uniprot.org/uniprot/ACES_TETCF ACES_TETCF] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. May be involved in cell-cell interactions.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 22:		Line 22:
	==See Also==		==See Also==
	*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]		*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]
-	*[[Journal:Neuropharmacology:1\|Journal:Neuropharmacology:1]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Acetylcholinesterase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Tetronarce californica]]		[[Category: Tetronarce californica]]
-	[[Category: Caliandro, R]]	+	[[Category: Caliandro R]]
-	[[Category: Lamba, D]]	+	[[Category: Lamba D]]
-	[[Category: Pesaresi, A]]	+	[[Category: Pesaresi A]]
-	~~[[Category: Alzheimer's disease]]~~	+
-	~~[[Category: Donepezil analogue]]~~	+
-	~~[[Category: Green chemistry]]~~	+
-	~~[[Category: Hydrolase~~]]	+

OCA at 12:01, 26 August 2020

OCA — Wed, 26 Aug 2020 12:01:00 GMT

←Older revision		Revision as of 12:01, 26 August 2020
Line 1:		Line 1:

	==Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20==		==Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20==
-	<StructureSection load='5nau' size='340' side='right' caption='[[5nau]], [[Resolution\|resolution]] 2.25Å' scene=''>	+	<StructureSection load='5nau' size='340' side='right'caption='[[5nau]], [[Resolution\|resolution]] 2.25Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5nau]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Tetronarce_californica Tetronarce californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NAU OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5NAU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5nau]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Tetronarce_californica Tetronarce californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NAU OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5NAU FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=DZ0:(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one'>DZ0</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=DZ0:(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one'>DZ0</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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=5nau FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nau OCA], [http://pdbe.org/5nau PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5nau RCSB], [http://www.ebi.ac.uk/pdbsum/5nau PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5nau ProSAT]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5nau FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nau OCA], [http://pdbe.org/5nau PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5nau RCSB], [http://www.ebi.ac.uk/pdbsum/5nau PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5nau ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 5nau" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5nau" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Acetylcholinesterase 3D structures\|Acetylcholinesterase 3D structures]]
		+	*[[Journal:Neuropharmacology:1\|Journal:Neuropharmacology:1]]
	== References ==		== References ==
	<references/>		<references/>
Line 24:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: Acetylcholinesterase]]		[[Category: Acetylcholinesterase]]
		+	[[Category: Large Structures]]
	[[Category: Tetronarce californica]]		[[Category: Tetronarce californica]]
	[[Category: Caliandro, R]]		[[Category: Caliandro, R]]

OCA at 07:56, 2 May 2018

OCA — Wed, 02 May 2018 07:56:33 GMT

←Older revision		Revision as of 07:56, 2 May 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5nau is ~~ON HOLD~~	+	==Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20==
		+	<StructureSection load='5nau' size='340' side='right' caption='[[5nau]], [[Resolution\|resolution]] 2.25Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5nau]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Tetronarce_californica Tetronarce californica]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5NAU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5NAU FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BMA:BETA-D-MANNOSE'>BMA</scene>, <scene name='pdbligand=DZ0:(2~{E})-5-methoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one'>DZ0</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=MAN:ALPHA-D-MANNOSE'>MAN</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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=5nau FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5nau OCA], [http://pdbe.org/5nau PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5nau RCSB], [http://www.ebi.ac.uk/pdbsum/5nau PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5nau ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/ACES_TETCF ACES_TETCF]] Terminates signal transduction at the neuromuscular junction by rapid hydrolysis of the acetylcholine released into the synaptic cleft. May be involved in cell-cell interactions.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Acetylcholinesterase inhibitors were introduced for the symptomatic treatment of Alzheimer's disease (AD). Among the currently approved inhibitors, donepezil (DNP) is one of the most preferred choices in AD therapy. The X-ray crystal structures of Torpedo californica AChE in complex with two novel rigid DNP-like analogs, compounds 1 and 2, have been determined. Kinetic studies indicated that compounds 1 and 2 show a mixed-type inhibition against TcAChE, with Ki values of 11.12 +/- 2.88 and 29.86 +/- 1.12 nM, respectively. The DNP rigidification results in a likely entropy-enthalpy compensation with solvation effects contributing primarily to AChE binding affinity. Molecular docking evidenced the molecular basis for the binding of compounds 1 and 2 to the active site of beta-secretase-1. Overall, these simplified DNP derivatives may represent new structural templates for the design of lead compounds for a more effective therapeutic strategy against AD by foreseeing a dual AChE and BACE-1 inhibitory activity.

-	~~Authors: Caliandro~~, R., Pesaresi, A., ~~Lamba~~, D.	+	Kinetic and structural studies on the interactions of Torpedo californica acetylcholinesterase with two donepezil-like rigid analogues.,Caliandro R, Pesaresi A, Cariati L, Procopio A, Oliverio M, Lamba D J Enzyme Inhib Med Chem. 2018 Dec;33(1):794-803. doi:, 10.1080/14756366.2018.1458030. PMID:29651884<ref>PMID:29651884</ref>

-	~~Description: Torpedo californica acetylcholinesterase in complex with~~ a ~~non~~-~~chiral donepezil~~-~~like compound 20~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 5nau" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Acetylcholinesterase]]
		+	[[Category: Tetronarce californica]]
	[[Category: Caliandro, R]]		[[Category: Caliandro, R]]
	[[Category: Lamba, D]]		[[Category: Lamba, D]]
	[[Category: Pesaresi, A]]		[[Category: Pesaresi, A]]
		+	[[Category: Alzheimer's disease]]
		+	[[Category: Donepezil analogue]]
		+	[[Category: Green chemistry]]
		+	[[Category: Hydrolase]]

OCA at 08:45, 10 May 2017

OCA — Wed, 10 May 2017 08:45:50 GMT

←Older revision		Revision as of 08:45, 10 May 2017
Line 3:		Line 3:
	The entry 5nau is ON HOLD		The entry 5nau is ON HOLD

-	Authors: Caliandro ~~Rosanna~~, Pesaresi ~~Alessandro~~, Lamba ~~Doriano~~	+	Authors: Caliandro, R., Pesaresi, A., Lamba, D.

-	Description: Torpedo ~~Californica Acetylcholinesterase~~ in complex with a non-chiral ~~Donepezil~~-like compound 20	+	Description: Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Caliandro ~~Rosanna~~, Pesaresi ~~Alessandro~~, ~~Lamba Doriano~~]]	+	[[Category: Caliandro, R]]
		+	[[Category: Lamba, D]]
		+	[[Category: Pesaresi, A]]

OCA at 09:09, 4 May 2017

OCA — Thu, 04 May 2017 09:09:26 GMT

←Older revision		Revision as of 09:09, 4 May 2017
Line 3:		Line 3:
	The entry 5nau is ON HOLD		The entry 5nau is ON HOLD

-	Authors: Caliandro~~, R.~~, Pesaresi~~, A.~~, Lamba~~, D.~~	+	Authors: Caliandro Rosanna, Pesaresi Alessandro, Lamba Doriano

-	Description: Torpedo ~~californica acetylcholinesterase~~ in complex with a non-chiral ~~donepezil~~-like compound 20	+	Description: Torpedo Californica Acetylcholinesterase in complex with a non-chiral Donepezil-like compound 20
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Caliandro, ~~R]]~~	+	[[Category: Caliandro Rosanna, Pesaresi Alessandro, Lamba Doriano]]
-	~~[[Category: Lamba, D]]~~	+
-	~~[[Category:~~ Pesaresi, A]]	+

OCA at 17:19, 15 March 2017

OCA — Wed, 15 Mar 2017 17:19:23 GMT

←Older revision		Revision as of 17:19, 15 March 2017
Line 3:		Line 3:
	The entry 5nau is ON HOLD		The entry 5nau is ON HOLD

-	Authors: Caliandro ~~Rosanna~~, Pesaresi ~~Alessandro~~, Lamba ~~Doriano~~	+	Authors: Caliandro, R., Pesaresi, A., Lamba, D.

	Description: Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20		Description: Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Caliandro ~~Rosanna~~, Pesaresi ~~Alessandro~~, ~~Lamba Doriano~~]]	+	[[Category: Caliandro, R]]
		+	[[Category: Lamba, D]]
		+	[[Category: Pesaresi, A]]

OCA: Protected "5nau" [edit=sysop:move=sysop]

OCA — Thu, 09 Mar 2017 12:22:30 GMT

Protected "5nau" [edit=sysop:move=sysop]

←Older revision

Revision as of 12:22, 9 March 2017

OCA: New page: '''Unreleased structure''' The entry 5nau is ON HOLD Authors: Caliandro Rosanna, Pesaresi Alessandro, Lamba Doriano Description: Torpedo californica acetylcholinesterase in complex wit...

OCA — Thu, 09 Mar 2017 12:22:29 GMT

New page: '''Unreleased structure''' The entry 5nau is ON HOLD Authors: Caliandro Rosanna, Pesaresi Alessandro, Lamba Doriano Description: Torpedo californica acetylcholinesterase in complex wit...

New page

'''Unreleased structure'''

The entry 5nau is ON HOLD

Authors: Caliandro Rosanna, Pesaresi Alessandro, Lamba Doriano

Description: Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like compound 20
[[Category: Unreleased Structures]]
[[Category: Caliandro Rosanna, Pesaresi Alessandro, Lamba Doriano]]