6elo - Revision history

OCA at 12:19, 9 May 2024

OCA — Thu, 09 May 2024 12:19:50 GMT

←Older revision		Revision as of 12:19, 9 May 2024
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	<StructureSection load='6elo' size='340' side='right'caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='6elo' size='340' side='right'caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6elo]] 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=6ELO OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6ELO FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6elo]] 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=6ELO OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6ELO FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BAW:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol'>BAW</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]] 1.8Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, HSPC1, HSPCA ([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=BAW:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol'>BAW</scene></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=6elo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6elo OCA], [~~http~~://pdbe.org/6elo PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6elo RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6elo PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6elo 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=6elo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6elo OCA], [https://pdbe.org/6elo PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6elo RCSB], [https://www.ebi.ac.uk/pdbsum/6elo PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6elo ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>	+	[https://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Eggenweiler, H M]]	+	[[Category: Eggenweiler H-M]]
-	[[Category: Lehmann, M]]	+	[[Category: Lehmann M]]
-	[[Category: Musil, D]]	+	[[Category: Musil D]]
-	~~[[Category: Atp binding]]~~	+
-	~~[[Category: Chaperone]]~~	+
-	~~[[Category: Chaperone protein~~]]	+

OCA at 07:07, 16 October 2019

OCA — Wed, 16 Oct 2019 07:07:10 GMT

←Older revision		Revision as of 07:07, 16 October 2019
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	==Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation==		==Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation==
-	<StructureSection load='6elo' size='340' side='right' caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>	+	<StructureSection load='6elo' size='340' side='right'caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[6elo]] 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=6ELO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ELO FirstGlance]. <br>		<table><tr><td colspan='2'>[[6elo]] 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=6ELO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ELO FirstGlance]. <br>
Line 21:		Line 21:

	==See Also==		==See Also==
-	*[[Heat Shock ~~Proteins~~\|Heat Shock ~~Proteins~~]]	+	*[[Heat Shock Protein structures\|Heat Shock Protein structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 27:		Line 27:
	</StructureSection>		</StructureSection>
	[[Category: Human]]		[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Eggenweiler, H M]]		[[Category: Eggenweiler, H M]]
	[[Category: Lehmann, M]]		[[Category: Lehmann, M]]

OCA at 09:47, 18 July 2018

OCA — Wed, 18 Jul 2018 09:47:48 GMT

←Older revision		Revision as of 09:47, 18 July 2018
Line 3:		Line 3:
	<StructureSection load='6elo' size='340' side='right' caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>		<StructureSection load='6elo' size='340' side='right' caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6elo]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ELO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ELO FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6elo]] 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=6ELO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ELO FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BAW:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol'>BAW</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BAW:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol'>BAW</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">HSP90AA1, HSP90A, HSPC1, HSPCA ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</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=6elo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6elo OCA], [http://pdbe.org/6elo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6elo RCSB], [http://www.ebi.ac.uk/pdbsum/6elo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6elo 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=6elo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6elo OCA], [http://pdbe.org/6elo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6elo RCSB], [http://www.ebi.ac.uk/pdbsum/6elo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6elo ProSAT]</span></td></tr>
	</table>		</table>
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	</div>		</div>
	<div class="pdbe-citations 6elo" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6elo" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Heat Shock Proteins\|Heat Shock Proteins]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
	[[Category: Eggenweiler, H M]]		[[Category: Eggenweiler, H M]]
	[[Category: Lehmann, M]]		[[Category: Lehmann, M]]

OCA at 05:37, 30 May 2018

OCA — Wed, 30 May 2018 05:37:25 GMT

←Older revision		Revision as of 05:37, 30 May 2018
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6elo is ~~ON HOLD~~	+	==Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation==
		+	<StructureSection load='6elo' size='340' side='right' caption='[[6elo]], [[Resolution\|resolution]] 1.80Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6elo]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6ELO OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6ELO FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=BAW:4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol'>BAW</scene></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=6elo FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6elo OCA], [http://pdbe.org/6elo PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6elo RCSB], [http://www.ebi.ac.uk/pdbsum/6elo PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6elo ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/HS90A_HUMAN HS90A_HUMAN]] Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Undergoes a functional cycle that is linked to its ATPase activity. This cycle probably induces conformational changes in the client proteins, thereby causing their activation. Interacts dynamically with various co-chaperones that modulate its substrate recognition, ATPase cycle and chaperone function.<ref>PMID:15937123</ref> <ref>PMID:11274138</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Drug-target residence time (tau), one of the main determinants of drug efficacy, remains highly challeng-ing to predict computationally and, therefore, is usually not considered in the early stages of drug de-sign. Here, we present an efficient computational method, tau-random acceleration molecular dynamics (tauRAMD), for the ranking of drug candidates by their residence time and obtaining insights into ligand-target dissociation mechanisms. We assessed tauRAMD on a dataset of 70 diverse drug-like ligands of the N-terminal domain of HSP90alpha, a pharmaceutically important target with a highly flexible binding site, obtaining computed relative residence times with an accuracy of about 2.3tau for 78% of the compounds and less than 2.0tau within congeneric series. Analysis of dissociation trajectories reveals features that af-fect ligand unbinding rates, including transient polar interactions and steric hindrance. These results sug-gest that tauRAMD will be widely applicable as a computationally efficient aid to improving drug resi-dence times during lead optimization.

-	~~Authors: Musil~~, D., ~~Lehmann~~, M., ~~Eggenweiler~~, ~~H.-~~M.	+	Estimation of drug-target residence times by tau -random acceleration molecular dynamics simulations.,Kokh DB, Amaral M, Bomke J, Gradler U, Musil D, Buchstaller HP, Dreyer MK, Frech M, Lowinski M, Vallee F, Bianciotto M, Rak A, Wade RC J Chem Theory Comput. 2018 May 16. doi: 10.1021/acs.jctc.8b00230. PMID:29768913<ref>PMID:29768913</ref>

-	~~Description: Estimation~~ of ~~relative drug-target residence times by random acceleration molecular dynamics simulation~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category~~: ~~Unreleased Structures]]~~	+	</div>
-	[[Category: ~~Musil~~, D]]	+	<div class="pdbe-citations 6elo" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Eggenweiler, H M]]
	[[Category: Lehmann, M]]		[[Category: Lehmann, M]]
-	[[Category: ~~Eggenweiler~~, ~~H.-M~~]]	+	[[Category: Musil, D]]
		+	[[Category: Atp binding]]
		+	[[Category: Chaperone]]
		+	[[Category: Chaperone protein]]

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

OCA — Wed, 04 Oct 2017 08:21:38 GMT

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

←Older revision

Revision as of 08:21, 4 October 2017

OCA: New page: '''Unreleased structure''' The entry 6elo is ON HOLD Authors: Musil, D., Lehmann, M., Eggenweiler, H.-M. Description: Estimation of relative drug-target residence times by random accel...

OCA — Wed, 04 Oct 2017 08:21:37 GMT

New page: '''Unreleased structure''' The entry 6elo is ON HOLD Authors: Musil, D., Lehmann, M., Eggenweiler, H.-M. Description: Estimation of relative drug-target residence times by random accel...

New page

'''Unreleased structure'''

The entry 6elo is ON HOLD

Authors: Musil, D., Lehmann, M., Eggenweiler, H.-M.

Description: Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation
[[Category: Unreleased Structures]]
[[Category: Musil, D]]
[[Category: Lehmann, M]]
[[Category: Eggenweiler, H.-M]]