5k0b - Revision history

OCA at 19:16, 20 September 2023

OCA — Wed, 20 Sep 2023 19:16:56 GMT

←Older revision		Revision as of 19:16, 20 September 2023
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	<StructureSection load='5k0b' size='340' side='right'caption='[[5k0b]], [[Resolution\|resolution]] 2.36Å' scene=''>		<StructureSection load='5k0b' size='340' side='right'caption='[[5k0b]], [[Resolution\|resolution]] 2.36Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5k0b]] is a 8 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~Buffalo_rat Buffalo rat~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5K0B OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5K0B FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5k0b]] is a 8 chain structure with sequence from [https://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5K0B OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5K0B FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6PS:2,4-DIMETHYL-5-{3-[(1R)-1-PHENYLETHYL]-1H-PYRAZOL-5-YL}-1,3-THIAZOLE'>6PS</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=CXS:3-CYCLOHEXYL-1-PROPYLSULFONIC+ACID'>CXS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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]] 2.36Å</td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Comt ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Buffalo rat])</td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=6PS:2,4-DIMETHYL-5-{3-[(1R)-1-PHENYLETHYL]-1H-PYRAZOL-5-YL}-1,3-THIAZOLE'>6PS</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=CXS:3-CYCLOHEXYL-1-PROPYLSULFONIC+ACID'>CXS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</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'>[https://proteopedia.org/fgij/fg.htm?mol=5k0b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5k0b OCA], [https://pdbe.org/5k0b PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5k0b RCSB], [https://www.ebi.ac.uk/pdbsum/5k0b PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5k0b 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=5k0b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5k0b OCA], [~~http~~://pdbe.org/5k0b PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5k0b RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5k0b PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5k0b ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== 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.	+	[https://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;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 27:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Buffalo rat]]
-	[[Category: Catechol O-methyltransferase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: ~~Ehler, A~~]]	+	[[Category: Rattus norvegicus]]
-	[[Category: ~~Rodriguez-Sarmiento, R M~~]]	+	[[Category: Ehler A]]
-	[[Category: ~~Rudolph, M G~~]]	+	[[Category: Rodriguez-Sarmiento RM]]
-	[[Category: ~~Catechol]]~~	+	[[Category: Rudolph MG]]
-	~~[[Category: Methyltransferase]]~~	+
-	~~[[Category: Neurotransmitter degradation]]~~	+
-	~~[[Category: Transferase~~]]	+

OCA at 05:59, 12 June 2019

OCA — Wed, 12 Jun 2019 05:59:57 GMT

←Older revision		Revision as of 05:59, 12 June 2019
Line 1:		Line 1:

	==Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole==		==Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole==
-	<StructureSection load='5k0b' size='340' side='right' caption='[[5k0b]], [[Resolution\|resolution]] 2.36Å' scene=''>	+	<StructureSection load='5k0b' size='340' side='right'caption='[[5k0b]], [[Resolution\|resolution]] 2.36Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5k0b]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5K0B OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5K0B FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5k0b]] is a 8 chain structure with sequence from [http://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5K0B OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5K0B FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6PS:2,4-DIMETHYL-5-{3-[(1R)-1-PHENYLETHYL]-1H-PYRAZOL-5-YL}-1,3-THIAZOLE'>6PS</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=CXS:3-CYCLOHEXYL-1-PROPYLSULFONIC+ACID'>CXS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6PS:2,4-DIMETHYL-5-{3-[(1R)-1-PHENYLETHYL]-1H-PYRAZOL-5-YL}-1,3-THIAZOLE'>6PS</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=CXS:3-CYCLOHEXYL-1-PROPYLSULFONIC+ACID'>CXS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Comt ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=10116 Buffalo rat])</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='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=5k0b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5k0b OCA], [http://pdbe.org/5k0b PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5k0b RCSB], [http://www.ebi.ac.uk/pdbsum/5k0b PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5k0b 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=5k0b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5k0b OCA], [http://pdbe.org/5k0b PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5k0b RCSB], [http://www.ebi.ac.uk/pdbsum/5k0b PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5k0b ProSAT]</span></td></tr>
Line 19:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 5k0b" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5k0b" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Catechol O-methyltransferase 3D structures\|Catechol O-methyltransferase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Buffalo rat]]
	[[Category: Catechol O-methyltransferase]]		[[Category: Catechol O-methyltransferase]]
		+	[[Category: Large Structures]]
	[[Category: Ehler, A]]		[[Category: Ehler, A]]
-	[[Category: ~~RODRIGUEZ~~-~~SARMIENTO~~, R M]]	+	[[Category: Rodriguez-Sarmiento, R M]]
	[[Category: Rudolph, M G]]		[[Category: Rudolph, M G]]
	[[Category: Catechol]]		[[Category: Catechol]]

OCA at 10:07, 19 October 2016

OCA — Wed, 19 Oct 2016 10:07:20 GMT

←Older revision		Revision as of 10:07, 19 October 2016
Line 10:		Line 10:
	== Function ==		== 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.		[[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 fragment screening approach designed to target specifically the S-adenosyl-l-methionine pocket of catechol O-methyl transferase allowed the identification of structurally related fragments of high ligand efficiency and with activity on the described orthogonal assays. By use of a reliable enzymatic assay together with X-ray crystallography as guidance, a series of fragment modifications revealed an SAR and, after several expansions, potent lead compounds could be obtained. For the first time nonphenolic and small low nanomolar potent, SAM competitive COMT inhibitors are reported. These compounds represent a novel series of potent COMT inhibitors that might be further optimized to new drugs useful for the treatment of Parkinson's disease, as adjuncts in levodopa based therapy, or for the treatment of schizophrenia.
		+
		+	Design of Potent and Druglike Nonphenolic Inhibitors for Catechol O-Methyltransferase Derived from a Fragment Screening Approach Targeting the S-Adenosyl-l-methionine Pocket.,Lerner C, Jakob-Roetne R, Buettelmann B, Ehler A, Rudolph M, Rodriguez Sarmiento RM J Med Chem. 2016 Oct 14. PMID:27685665<ref>PMID:27685665</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 5k0b" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>

OCA at 21:10, 10 September 2016

OCA — Sat, 10 Sep 2016 21:10:10 GMT

←Older revision		Revision as of 21:10, 10 September 2016
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry 5k0b is ON HOLD~~	+	==Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole==
-		+	<StructureSection load='5k0b' size='340' side='right' caption='[[5k0b]], [[Resolution\|resolution]] 2.36Å' scene=''>
-	~~Authors: Ehler, A., RODRIGUEZ-SARMIENTO, R.M., Rudolph, M.G.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[5k0b]] is a 8 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5K0B OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5K0B FirstGlance]. <br>
-	~~Description:~~ Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=6PS:2,4-DIMETHYL-5-{3-[(1R)-1-PHENYLETHYL]-1H-PYRAZOL-5-YL}-1,3-THIAZOLE'>6PS</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=CXS:3-CYCLOHEXYL-1-PROPYLSULFONIC+ACID'>CXS</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K:POTASSIUM+ION'>K</scene>, <scene name='pdbligand=PO4:PHOSPHATE+ION'>PO4</scene></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	<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=5k0b FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5k0b OCA], [http://pdbe.org/5k0b PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5k0b RCSB], [http://www.ebi.ac.uk/pdbsum/5k0b PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5k0b 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.
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Catechol O-methyltransferase]]
	[[Category: Ehler, A]]		[[Category: Ehler, A]]
-	[[Category: ~~Rodriguez~~-~~Sarmiento~~, R.M]]	+	[[Category: RODRIGUEZ-SARMIENTO, R M]]
-	[[Category: Rudolph, M.G]]	+	[[Category: Rudolph, M G]]
		+	[[Category: Catechol]]
		+	[[Category: Methyltransferase]]
		+	[[Category: Neurotransmitter degradation]]
		+	[[Category: Transferase]]

OCA: Protected "5k0b" [edit=sysop:move=sysop]

OCA — Wed, 01 Jun 2016 14:08:01 GMT

Protected "5k0b" [edit=sysop:move=sysop]

←Older revision

Revision as of 14:08, 1 June 2016

OCA: New page: '''Unreleased structure''' The entry 5k0b is ON HOLD Authors: Ehler, A., RODRIGUEZ-SARMIENTO, R.M., Rudolph, M.G. Description: Crystal Structure of COMT in complex with 2,4-dimethyl-5-...

OCA — Wed, 01 Jun 2016 14:08:00 GMT

New page: '''Unreleased structure''' The entry 5k0b is ON HOLD Authors: Ehler, A., RODRIGUEZ-SARMIENTO, R.M., Rudolph, M.G. Description: Crystal Structure of COMT in complex with 2,4-dimethyl-5-...

New page

'''Unreleased structure'''

The entry 5k0b is ON HOLD

Authors: Ehler, A., RODRIGUEZ-SARMIENTO, R.M., Rudolph, M.G.

Description: Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole
[[Category: Unreleased Structures]]
[[Category: Ehler, A]]
[[Category: Rodriguez-Sarmiento, R.M]]
[[Category: Rudolph, M.G]]