OCA at 08:14, 10 October 2018

OCA — Wed, 10 Oct 2018 08:14:57 GMT

←Older revision		Revision as of 08:14, 10 October 2018
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-	'''Unreleased structure'''

-	~~The entry~~ 6gy1 is ~~ON HOLD until Paper~~ Publication	+	==rat COMT in complex with inhibitor==
		+	<StructureSection load='6gy1' size='340' side='right' caption='[[6gy1]], [[Resolution\|resolution]] 2.10Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6gy1]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6GY1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6GY1 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=FGQ:7-fluoranyl-5-(4-methylphenyl)sulfonyl-quinolin-8-ol'>FGQ</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SAH:S-ADENOSYL-L-HOMOCYSTEINE'>SAH</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/Catechol_O-methyltransferase Catechol O-methyltransferase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.1.1.6 2.1.1.6] </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=6gy1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6gy1 OCA], [http://pdbe.org/6gy1 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6gy1 RCSB], [http://www.ebi.ac.uk/pdbsum/6gy1 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6gy1 ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/COMT_RAT COMT_RAT]] Catalyzes the O-methylation, and thereby the inactivation, of catecholamine neurotransmitters and catechol hormones. Also shortens the biological half-lives of certain neuroactive drugs, like L-DOPA, alpha-methyl DOPA and isoproterenol.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	A series of 8-hydroxy quinolines were identified as potent inhibitors of catechol O-methyltransferase (COMT) with selectivity for the membrane-bound form of the enzyme. Small substituents at the 7-position of the quinoline were found to increase metabolic stability without sacrificing potency. Compounds with good pharmacokinetics and brain penetration were identified and demonstrated in vivo modulation of domamine metabolites in the brain. An X-ray co-crystal structure of compound 21 in the S-COMT active site shows chelation of the active site magnesium similar to catechol-based inhibitors. These compounds should prove useful for treatment of many neurological and psychiatric conditions associated with compromised cortical dopamine signaling.

-	~~Authors~~:	+	Optimization of 8-Hydroxyquinolines as Inhibitors of Catechol O-Methyltransferase.,Buchler I, Akuma D, Au VQ, Carr G, de Leon P, DePasquale M, Ernst G, Huang Y, Kimos M, Kolobova A, Poslusney MS, Wei H, Swinnen D, Montel F, Moureau F, Jigorel E, Schulze MS, Wood M, Barrow JC J Med Chem. 2018 Oct 1. doi: 10.1021/acs.jmedchem.8b01126. PMID:30272964<ref>PMID:30272964</ref>

-	~~Description~~:	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 6gy1" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Catechol O-methyltransferase]]
		+	[[Category: Schulze, M S]]
		+	[[Category: Magnesium ion binding]]
		+	[[Category: Neurotransmitter catabolic process]]
		+	[[Category: O-methyltransferase activity]]
		+	[[Category: Transferase]]

OCA at 18:06, 19 September 2018

OCA — Wed, 19 Sep 2018 18:06:43 GMT

←Older revision		Revision as of 18:06, 19 September 2018
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6gy1 is ON HOLD	+	The entry 6gy1 is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "6gy1" [edit=sysop:move=sysop]

OCA — Wed, 04 Jul 2018 05:58:41 GMT

Protected "6gy1" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:58, 4 July 2018

OCA: New page: '''Unreleased structure''' The entry 6gy1 is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Wed, 04 Jul 2018 05:58:40 GMT

New page: '''Unreleased structure''' The entry 6gy1 is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 6gy1 is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]

6gy1 - Revision history

OCA at 08:14, 10 October 2018

OCA at 18:06, 19 September 2018

OCA: Protected "6gy1" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 6gy1 is ON HOLD Authors: Description: Category: Unreleased Structures