6qac - Revision history

OCA at 11:56, 24 January 2024

OCA — Wed, 24 Jan 2024 11:56:38 GMT

←Older revision		Revision as of 11:56, 24 January 2024
Line 3:		Line 3:
	<StructureSection load='6qac' size='340' side='right'caption='[[6qac]], [[Resolution\|resolution]] 2.77Å' scene=''>		<StructureSection load='6qac' size='340' side='right'caption='[[6qac]], [[Resolution\|resolution]] 2.77Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6qac]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Human Human~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6QAC OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6QAC FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6qac]] 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=6QAC OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6QAC FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=HUT:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide'>HUT</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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]] 2.771Å</td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">BCHE, CHE1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=HUT:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide'>HUT</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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'>[http://en.wikipedia.org/wiki/Cholinesterase Cholinesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.8 3.1.1.8] </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=6qac FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6qac OCA], [https://pdbe.org/6qac PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6qac RCSB], [https://www.ebi.ac.uk/pdbsum/6qac PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6qac 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=6qac FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6qac OCA], [~~http~~://pdbe.org/6qac PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6qac RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6qac PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6qac ProSAT]</span></td></tr>	+
	</table>		</table>
	== Disease ==		== Disease ==
-	[~~[http~~://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN]] Defects in BCHE are the cause of butyrylcholinesterase deficiency (BChE deficiency) [MIM:[~~http~~://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.	+	[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 ==		== Function ==
-	[~~[http~~://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;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 22:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 6qac" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6qac" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Butyrylcholinesterase 3D structures\|Butyrylcholinesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Cholinesterase]]~~	+	[[Category: Homo sapiens]]
-	~~[[Category: Human~~]]	+
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Brazzolotto, X]]	+	[[Category: Brazzolotto X]]
-	[[Category: Gobec, S]]	+	[[Category: Gobec S]]
-	[[Category: Harst, M]]	+	[[Category: Harst M]]
-	[[Category: Knez, D]]	+	[[Category: Knez D]]
-	[[Category: Nachon, F]]	+	[[Category: Nachon F]]
-	~~[[Category: Butyrylcholinesterase]]~~	+
-	~~[[Category: Complex]]~~	+
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Inhibitor~~]]	+

OCA at 08:23, 3 April 2019

OCA — Wed, 03 Apr 2019 08:23:30 GMT

←Older revision		Revision as of 08:23, 3 April 2019
Line 3:		Line 3:
	<StructureSection load='6qac' size='340' side='right'caption='[[6qac]], [[Resolution\|resolution]] 2.77Å' scene=''>		<StructureSection load='6qac' size='340' side='right'caption='[[6qac]], [[Resolution\|resolution]] 2.77Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6qac]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6QAC OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6QAC FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6qac]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6QAC OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6QAC FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=HUT:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide'>HUT</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=HUT:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide'>HUT</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">BCHE, CHE1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cholinesterase Cholinesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.8 3.1.1.8] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Cholinesterase Cholinesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.8 3.1.1.8] </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=6qac FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6qac OCA], [http://pdbe.org/6qac PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6qac RCSB], [http://www.ebi.ac.uk/pdbsum/6qac PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6qac 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=6qac FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6qac OCA], [http://pdbe.org/6qac PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6qac RCSB], [http://www.ebi.ac.uk/pdbsum/6qac PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6qac ProSAT]</span></td></tr>
Line 26:		Line 27:
	</StructureSection>		</StructureSection>
	[[Category: Cholinesterase]]		[[Category: Cholinesterase]]
		+	[[Category: Human]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Brazzolotto, X]]		[[Category: Brazzolotto, X]]

OCA at 06:47, 27 March 2019

OCA — Wed, 27 Mar 2019 06:47:25 GMT

←Older revision		Revision as of 06:47, 27 March 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6qac is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide==
		+	<StructureSection load='6qac' size='340' side='right'caption='[[6qac]], [[Resolution\|resolution]] 2.77Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6qac]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6QAC OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6QAC FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=FUC:ALPHA-L-FUCOSE'>FUC</scene>, <scene name='pdbligand=HUT:(2~{S})-2-(butylamino)-~{N}-(3-cycloheptylpropyl)-3-(1~{H}-indol-3-yl)propanamide'>HUT</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</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'>[http://en.wikipedia.org/wiki/Cholinesterase Cholinesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.8 3.1.1.8] </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=6qac FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6qac OCA], [http://pdbe.org/6qac PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6qac RCSB], [http://www.ebi.ac.uk/pdbsum/6qac PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6qac ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[[http://www.uniprot.org/uniprot/CHLE_HUMAN CHLE_HUMAN]] Defects in BCHE are the cause of butyrylcholinesterase deficiency (BChE deficiency) [MIM:[http://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 ==
		+	[[http://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 have identified tryptophan-based selective nanomolar butyrylcholinesterase (BChE) inhibitors. They are defined according to their chemical modularity, novel binding mode revealed by five solved crystal structures with human BChE, low cytotoxicity, and predicted permeability of the blood-brain barrier. Altogether, these factors indicate their potential as unique lead compounds for symptomatic therapy against Alzheimer's disease.

-	~~Authors: Brazzolotto, X~~., ~~Nachon~~, F., ~~Harst~~, M., ~~Knez~~, D., ~~Gobec~~, S.	+	Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.,Meden A, Knez D, Jukic M, Brazzolotto X, Grsic M, Pislar A, Zahirovic A, Kos J, Nachon F, Svete J, Gobec S, Groselj U Chem Commun (Camb). 2019 Mar 26;55(26):3765-3768. doi: 10.1039/c9cc01330j. PMID:30864579<ref>PMID:30864579</ref>

-	~~Description: Human Butyrylcholinesterase in complex with (~~S)-2-~~(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 6qac" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Cholinesterase]]
		+	[[Category: Large Structures]]
		+	[[Category: Brazzolotto, X]]
	[[Category: Gobec, S]]		[[Category: Gobec, S]]
		+	[[Category: Harst, M]]
	[[Category: Knez, D]]		[[Category: Knez, D]]
	[[Category: Nachon, F]]		[[Category: Nachon, F]]
-	[[Category: ~~Brazzolotto, X~~]]	+	[[Category: Butyrylcholinesterase]]
-	[[Category: ~~Harst, M~~]]	+	[[Category: Complex]]
		+	[[Category: Hydrolase]]
		+	[[Category: Inhibitor]]

OCA: Protected "6qac" [edit=sysop:move=sysop]

OCA — Wed, 26 Dec 2018 07:02:44 GMT

Protected "6qac" [edit=sysop:move=sysop]

←Older revision

Revision as of 07:02, 26 December 2018

OCA: New page: '''Unreleased structure''' The entry 6qac is ON HOLD until Paper Publication Authors: Brazzolotto, X., Nachon, F., Harst, M., Knez, D., Gobec, S. Description: Human Butyrylcholinestera...

OCA — Wed, 26 Dec 2018 07:02:42 GMT

New page: '''Unreleased structure''' The entry 6qac is ON HOLD until Paper Publication Authors: Brazzolotto, X., Nachon, F., Harst, M., Knez, D., Gobec, S. Description: Human Butyrylcholinestera...

New page

'''Unreleased structure'''

The entry 6qac is ON HOLD until Paper Publication

Authors: Brazzolotto, X., Nachon, F., Harst, M., Knez, D., Gobec, S.

Description: Human Butyrylcholinesterase in complex with (S)-2-(butylamino)-N-(3-cycloheptylpropyl)-3-(1H-indol-3-yl)propanamide
[[Category: Unreleased Structures]]
[[Category: Gobec, S]]
[[Category: Knez, D]]
[[Category: Nachon, F]]
[[Category: Brazzolotto, X]]
[[Category: Harst, M]]