OCA at 05:43, 10 July 2019

2019-07-10T05:43:33Z

←Older revision		Revision as of 05:43, 10 July 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6hhr is ~~ON HOLD~~	+	==Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione==
		+	<StructureSection load='6hhr' size='340' side='right'caption='[[6hhr]], [[Resolution\|resolution]] 2.00Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6hhr]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6HHR OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6HHR FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=G5E:3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazole-5-thione'>G5E</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=6hhr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6hhr OCA], [http://pdbe.org/6hhr PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6hhr RCSB], [http://www.ebi.ac.uk/pdbsum/6hhr PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6hhr 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 ==
		+	Computational approaches currently assist medicinal chemistry through the entire drug discovery pipeline. However, while several computational tools and strategies are available to predict binding affinity, predicting the drug-target binding kinetics is still a matter of ongoing research. Here, we challenge scaled molecular dynamics simulations to assess the off-rates for a series of structurally diverse inhibitors of the heat shock protein 90 (Hsp90) covering 3 orders of magnitude in their experimental residence times. The derived computational predictions are in overall good agreement with experimental data. Aside from the estimation of exit times, unbinding pathways were assessed through dimensionality reduction techniques. The data analysis framework proposed in this work could lead to better understanding of the mechanistic aspects related to the observed kinetic behavior.

-	~~Authors: Musil, D~~., ~~Lehman~~, M., Eggenweiler, H.-M.	+	Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics.,Schuetz DA, Bernetti M, Bertazzo M, Musil D, Eggenweiler HM, Recanatini M, Masetti M, Ecker GF, Cavalli A J Chem Inf Model. 2019 Jan 28;59(1):535-549. doi: 10.1021/acs.jcim.8b00614. Epub , 2018 Dec 13. PMID:30500211<ref>PMID:30500211</ref>

-	~~Description: Hsp90 in complex with 5-(2~~,4-~~Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro~~-[~~1,2,4~~]~~triazole-3-thione~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 6hhr" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Eggenweiler, H M]]
	[[Category: Lehman, M]]		[[Category: Lehman, M]]
-	[[Category: Eggenweiler, H.-M]]
	[[Category: Musil, D]]		[[Category: Musil, D]]
		+	[[Category: Atp binding]]
		+	[[Category: Chaperone]]

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

2018-09-05T08:46:46Z

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

←Older revision

Revision as of 08:46, 5 September 2018

OCA: New page: '''Unreleased structure''' The entry 6hhr is ON HOLD Authors: Musil, D., Lehman, M., Eggenweiler, H.-M. Description: Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-...

2018-09-05T08:46:44Z

New page: '''Unreleased structure''' The entry 6hhr is ON HOLD Authors: Musil, D., Lehman, M., Eggenweiler, H.-M. Description: Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-...

New page

'''Unreleased structure'''

The entry 6hhr is ON HOLD

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

Description: Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione
[[Category: Unreleased Structures]]
[[Category: Lehman, M]]
[[Category: Eggenweiler, H.-M]]
[[Category: Musil, D]]

6hhr - Revision history

OCA at 05:43, 10 July 2019

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

OCA: New page: '''Unreleased structure''' The entry 6hhr is ON HOLD Authors: Musil, D., Lehman, M., Eggenweiler, H.-M. Description: Hsp90 in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-...