3nwb - Revision history

OCA at 10:01, 14 February 2024

OCA — Wed, 14 Feb 2024 10:01:38 GMT

←Older revision		Revision as of 10:01, 14 February 2024
Line 3:		Line 3:
	<StructureSection load='3nwb' size='340' side='right'caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>		<StructureSection load='3nwb' size='340' side='right'caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3nwb]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/~~Buffalo_rat Buffalo rat~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NWB FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3nwb]] is a 1 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=3NWB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NWB FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</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]] 1.3Å</td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</div></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</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">Comt ([https://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'>[https://en.wikipedia.org/wiki/Catechol_O-methyltransferase Catechol O-methyltransferase], with EC number [https://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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [https://pdbe.org/3nwb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [https://www.ebi.ac.uk/pdbsum/3nwb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nwb 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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [https://pdbe.org/3nwb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [https://www.ebi.ac.uk/pdbsum/3nwb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nwb ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[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.	+	[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;">~~	+
-	~~== Publication Abstract from PubMed ==~~	+
-	The biological activity of catechol neurotransmitters such as dopamine in the synapse is modulated by transporters and enzymes. Catechol-O-methyltransferase (COMT; EC 2.1.1.6) inactivates neurotransmitters by catalyzing the transfer of a methyl group from S-adenosylmethionine to catechols in the presence of Mg(2). This pathway also inactivates L-DOPA, the standard therapeutic for Parkinson's disease. Depletion of catechol neurotransmitters in the prefrontal cortex has been linked to schizophrenia. The inhibition of COMT therefore promises improvements in the treatment of these diseases. The concept of bisubstrate inhibitors for COMT has been described previously. Here, ribose-modified bisubstrate inhibitors were studied. Three high-resolution crystal structures of COMT in complex with novel ribose-modified bisubstrate inhibitors confirmed the predicted binding mode but displayed subtle alterations at the ribose-binding site. The high affinity of the inhibitors can be convincingly rationalized from the structures, which document the possibility of removing and/or replacing the ribose 3'-hydroxyl group and provide a framework for further inhibitor design.	+
-		+
-	Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.,Ellermann M, Lerner C, Burgy G, Ehler A, Bissantz C, Jakob-Roetne R, Paulini R, Allemann O, Tissot H, Grunstein D, Stihle M, Diederich F, Rudolph MG Acta Crystallogr D Biol Crystallogr. 2012 Mar;68(Pt 3):253-60. Epub 2012 Feb 14. PMID:22349227<ref>PMID:22349227</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 3nwb" style="background-color:#fffaf0;"></div>~~	+

	==See Also==		==See Also==
	*[[Catechol O-methyltransferase 3D structures\|Catechol O-methyltransferase 3D structures]]		*[[Catechol O-methyltransferase 3D structures\|Catechol O-methyltransferase 3D structures]]
-	== References ==
-	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: Buffalo rat]]
-	[[Category: Catechol O-methyltransferase]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Benz, J]]	+	[[Category: Rattus norvegicus]]
-	[[Category: Ehler, A]]	+	[[Category: Benz J]]
-	[[Category: Rudolph~~, M G~~]]	+	[[Category: Ehler A]]
-	[[Category: Schlatter, D]]	+	[[Category: Rudolph MG]]
-	[[Category: Stihle, M]]	+	[[Category: Schlatter D]]
-	~~[[Category: Alternative initiation]]~~	+	[[Category: Stihle M]]
-	~~[[Category: Catecholamine metabolism]]~~	+
-	~~[[Category: Cell membrane]]~~	+
-	~~[[Category: Magnesium]]~~	+
-	~~[[Category: Membrane]]~~	+
-	~~[[Category: Metal-binding]]~~	+
-	~~[[Category: Methyltransferase]]~~	+
-	~~[[Category: Neurotransmitter degradation]]~~	+
-	~~[[Category: Phosphoprotein]]~~	+
-	~~[[Category: S-adenosyl-l-methionine]]~~	+
-	~~[[Category: Signal-anchor]]~~	+
-	~~[[Category: Transferase-transferase inhibitor complex]]~~	+
-	~~[[Category: Transmembrane~~]]	+

OCA at 07:10, 12 May 2022

OCA — Thu, 12 May 2022 07:10:37 GMT

←Older revision		Revision as of 07:10, 12 May 2022
Line 1:		Line 1:

	==Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group==		==Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group==
-	<StructureSection load='3nwb' size='340' side='right' caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>	+	<StructureSection load='3nwb' size='340' side='right'caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3nwb]] is a 1 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=3NWB OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=3NWB FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3nwb]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Buffalo_rat Buffalo rat]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3NWB FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</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" id="ligandDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</div></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='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">Comt ([https://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'>[https://en.wikipedia.org/wiki/Catechol_O-methyltransferase Catechol O-methyltransferase], with EC number [https://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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [~~http~~://pdbe.org/3nwb PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/3nwb PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=3nwb 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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [https://pdbe.org/3nwb PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [https://www.ebi.ac.uk/pdbsum/3nwb PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3nwb 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 21:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 3nwb" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3nwb" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Catechol O-methyltransferase 3D structures\|Catechol O-methyltransferase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
Line 27:		Line 30:
	[[Category: Buffalo rat]]		[[Category: Buffalo rat]]
	[[Category: Catechol O-methyltransferase]]		[[Category: Catechol O-methyltransferase]]
		+	[[Category: Large Structures]]
	[[Category: Benz, J]]		[[Category: Benz, J]]
	[[Category: Ehler, A]]		[[Category: Ehler, A]]

OCA at 08:36, 8 November 2017

OCA — Wed, 08 Nov 2017 08:36:18 GMT

←Older revision		Revision as of 08:36, 8 November 2017
Line 21:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 3nwb" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 3nwb" style="background-color:#fffaf0;"></div>
-
-	==See Also==
-	*[[Catechol O-methyltransferase\|Catechol O-methyltransferase]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 15:30, 4 August 2016

OCA — Thu, 04 Aug 2016 15:30:49 GMT

←Older revision		Revision as of 15:30, 4 August 2016
Line 1:		Line 1:
		+
	==Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group==		==Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group==
	<StructureSection load='3nwb' size='340' side='right' caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>		<StructureSection load='3nwb' size='340' side='right' caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Rattus_norvegicus Rattus norvegicus~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3NWB FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[3nwb]] is a 1 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=3NWB OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3NWB FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</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=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</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 ~~Rattus norvegicus~~])</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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [http://www.ebi.ac.uk/pdbsum/3nwb PDBsum]</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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [http://pdbe.org/3nwb PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [http://www.ebi.ac.uk/pdbsum/3nwb PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=3nwb ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 20:
	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>		From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+	<div class="pdbe-citations 3nwb" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 26:		Line 28:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Buffalo rat]]
	[[Category: Catechol O-methyltransferase]]		[[Category: Catechol O-methyltransferase]]
-	[[Category: Rattus norvegicus]]
	[[Category: Benz, J]]		[[Category: Benz, J]]
	[[Category: Ehler, A]]		[[Category: Ehler, A]]

OCA at 10:34, 25 December 2014

OCA — Thu, 25 Dec 2014 10:34:33 GMT

←Older revision		Revision as of 10:34, 25 December 2014
Line 3:		Line 3:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3NWB FirstGlance]. <br>		<table><tr><td colspan='2'>[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3NWB FirstGlance]. <br>
-	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</td></tr>	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</td></tr>
-	<tr><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 Rattus norvegicus])</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 Rattus norvegicus])</td></tr>
-	<tr><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [http://www.ebi.ac.uk/pdbsum/3nwb PDBsum]</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=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [http://www.ebi.ac.uk/pdbsum/3nwb PDBsum]</span></td></tr>
-	<table>	+	</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;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 15:		Line 17:
	Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.,Ellermann M, Lerner C, Burgy G, Ehler A, Bissantz C, Jakob-Roetne R, Paulini R, Allemann O, Tissot H, Grunstein D, Stihle M, Diederich F, Rudolph MG Acta Crystallogr D Biol Crystallogr. 2012 Mar;68(Pt 3):253-60. Epub 2012 Feb 14. PMID:22349227<ref>PMID:22349227</ref>		Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.,Ellermann M, Lerner C, Burgy G, Ehler A, Bissantz C, Jakob-Roetne R, Paulini R, Allemann O, Tissot H, Grunstein D, Stihle M, Diederich F, Rudolph MG Acta Crystallogr D Biol Crystallogr. 2012 Mar;68(Pt 3):253-60. Epub 2012 Feb 14. PMID:22349227<ref>PMID:22349227</ref>

-	From ~~MEDLINEÂ®~~/~~PubMedÂ®~~, a database of the U.S. National Library of Medicine.<br>	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
	</div>		</div>
		+
		+	==See Also==
		+	*[[Catechol O-methyltransferase\|Catechol O-methyltransferase]]
	== References ==		== References ==
	<references/>		<references/>
Line 23:		Line 28:
	[[Category: Catechol O-methyltransferase]]		[[Category: Catechol O-methyltransferase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]
-	[[Category: Benz, J.]]	+	[[Category: Benz, J]]
-	[[Category: Ehler, A.]]	+	[[Category: Ehler, A]]
-	[[Category: Rudolph, M G.]]	+	[[Category: Rudolph, M G]]
-	[[Category: Schlatter, D.]]	+	[[Category: Schlatter, D]]
-	[[Category: Stihle, M.]]	+	[[Category: Stihle, M]]
	[[Category: Alternative initiation]]		[[Category: Alternative initiation]]
	[[Category: Catecholamine metabolism]]		[[Category: Catecholamine metabolism]]

OCA at 10:41, 28 May 2014

OCA — Wed, 28 May 2014 10:41:21 GMT

←Older revision		Revision as of 10:41, 28 May 2014
Line 1:		Line 1:
-	[[~~Image:~~3nwb.~~png~~\|~~left~~\|~~200px~~]]	+	==Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group==
		+	<StructureSection load='3nwb' size='340' side='right' caption='[[3nwb]], [[Resolution\|resolution]] 1.30Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3NWB FirstGlance]. <br>
		+	</td></tr><tr><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=659:N-[(E)-3-[(2R,3R,4S,5R)-3-FLUORO-4-HYDROXY-5-[6-(METHYLAMINO)PURIN-9-YL]OXOLAN-2-YL]PROP-2-ENYL]-5-(4-FLUOROPHENYL)-2,3-DIHYDROXY-BENZAMIDE'>659</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NHE:2-[N-CYCLOHEXYLAMINO]ETHANE+SULFONIC+ACID'>NHE</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene><br>
		+	<tr><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[3nw9\|3nw9]], [[3nwe\|3nwe]], [[3ozr\|3ozr]], [[3ozs\|3ozs]], [[3ozt\|3ozt]]</td></tr>
		+	<tr><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 Rattus norvegicus])</td></tr>
		+	<tr><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><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3nwb FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3nwb OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3nwb RCSB], [http://www.ebi.ac.uk/pdbsum/3nwb PDBsum]</span></td></tr>
		+	<table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The biological activity of catechol neurotransmitters such as dopamine in the synapse is modulated by transporters and enzymes. Catechol-O-methyltransferase (COMT; EC 2.1.1.6) inactivates neurotransmitters by catalyzing the transfer of a methyl group from S-adenosylmethionine to catechols in the presence of Mg(2). This pathway also inactivates L-DOPA, the standard therapeutic for Parkinson's disease. Depletion of catechol neurotransmitters in the prefrontal cortex has been linked to schizophrenia. The inhibition of COMT therefore promises improvements in the treatment of these diseases. The concept of bisubstrate inhibitors for COMT has been described previously. Here, ribose-modified bisubstrate inhibitors were studied. Three high-resolution crystal structures of COMT in complex with novel ribose-modified bisubstrate inhibitors confirmed the predicted binding mode but displayed subtle alterations at the ribose-binding site. The high affinity of the inhibitors can be convincingly rationalized from the structures, which document the possibility of removing and/or replacing the ribose 3'-hydroxyl group and provide a framework for further inhibitor design.

-	<!--	+	Catechol-O-methyltransferase in complex with substituted 3'-deoxyribose bisubstrate inhibitors.,Ellermann M, Lerner C, Burgy G, Ehler A, Bissantz C, Jakob-Roetne R, Paulini R, Allemann O, Tissot H, Grunstein D, Stihle M, Diederich F, Rudolph MG Acta Crystallogr D Biol Crystallogr. 2012 Mar;68(Pt 3):253-60. Epub 2012 Feb 14. PMID:22349227<ref>PMID:22349227</ref>
-	~~The line below this paragraph~~, ~~containing "STRUCTURE_3nwb"~~, ~~creates the "Structure Box" on the page~~.	+
-	~~You may change the PDB parameter~~ (~~which sets the PDB file loaded into the applet~~)	+
-	~~or the SCENE parameter (which sets the initial scene displayed when the page is loaded),~~	+
-	~~or leave the SCENE parameter empty for the default display.~~	+
-	-->	+
-	~~{{STRUCTURE_3nwb\| PDB=3nwb \| SCENE= }}~~	+

-	~~===Rat COMT in complex with~~ a ~~fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group===~~	+	From MEDLINEÂ®/PubMedÂ®, a database of the U.S. National Library of Medicine.<br>
-		+	</div>
-		+	== References ==
-	~~<!--~~	+	<references/>
-	~~The line below this paragraph, {{ABSTRACT_PUBMED_22349227}}, adds~~ the ~~Publication Abstract to the page~~	+	__TOC__
-	~~(as it appears on PubMed at http://www~~.~~pubmed~~.~~gov), where 22349227 is the PubMed ID number~~.	+	</StructureSection>
-	-->	+
-	~~{{ABSTRACT_PUBMED_22349227}}~~	+
-		+
-	~~==About this Structure==~~	+
-	~~[[3nwb]] is a 1 chain structure with sequence from [http:~~/~~/en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA].~~	+
-		+
-	==~~Reference~~==	+
-	<~~ref group="xtra">PMID:022349227<~~/~~ref~~><~~references group="xtra"~~/>	+
	[[Category: Catechol O-methyltransferase]]		[[Category: Catechol O-methyltransferase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]

OCA at 06:15, 11 April 2012

OCA — Wed, 11 Apr 2012 06:15:15 GMT

←Older revision		Revision as of 06:15, 11 April 2012
Line 11:		Line 11:
	===Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group===		===Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group===

		+
		+	<!--
		+	The line below this paragraph, {{ABSTRACT_PUBMED_22349227}}, adds the Publication Abstract to the page
		+	(as it appears on PubMed at http://www.pubmed.gov), where 22349227 is the PubMed ID number.
		+	-->
		+	{{ABSTRACT_PUBMED_22349227}}

	==About this Structure==		==About this Structure==
	[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA].		[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA].
		+
		+	==Reference==
		+	<ref group="xtra">PMID:022349227</ref><references group="xtra"/>
	[[Category: Catechol O-methyltransferase]]		[[Category: Catechol O-methyltransferase]]
	[[Category: Rattus norvegicus]]		[[Category: Rattus norvegicus]]

OCA at 07:04, 22 February 2012

OCA — Wed, 22 Feb 2012 07:04:53 GMT

←Older revision		Revision as of 07:04, 22 February 2012
Line 1:		Line 1:
-	[[Image:3nwb.~~jpg~~\|left\|200px]]	+	[[Image:3nwb.png\|left\|200px]]

	<!--		<!--

OCA: Protected "3nwb" [edit=sysop:move=sysop]

OCA — Wed, 03 Aug 2011 08:55:42 GMT

Protected "3nwb" [edit=sysop:move=sysop]

←Older revision

Revision as of 08:55, 3 August 2011

OCA at 08:55, 3 August 2011

OCA — Wed, 03 Aug 2011 08:55:34 GMT

←Older revision		Revision as of 08:55, 3 August 2011
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:3nwb.jpg\|left\|200px]]

-	The ~~entry 3nwb~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	<!--
		+	The line below this paragraph, containing "STRUCTURE_3nwb", creates the "Structure Box" on the page.
		+	You may change the PDB parameter (which sets the PDB file loaded into the applet)
		+	or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
		+	or leave the SCENE parameter empty for the default display.
		+	-->
		+	{{STRUCTURE_3nwb\| PDB=3nwb \| SCENE= }}

-	~~Authors: Ehler, A., Schlatter, D., Stihle, M., Benz, J., Rudolph, M.G.~~	+	===Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group===

-	Description: Rat COMT in complex with a fluorinated desoxyribose-containing bisubstrate inhibitor avoids hydroxyl group

-	~~''Page seeded by~~ [http://oca.weizmann.ac.il/oca OCA ] ~~on Wed Aug 25 08~~:36:~~35 2010''~~	+	==About this Structure==
		+	[[3nwb]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Rattus_norvegicus Rattus norvegicus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3NWB OCA].
		+	[[Category: Catechol O-methyltransferase]]
		+	[[Category: Rattus norvegicus]]
		+	[[Category: Benz, J.]]
		+	[[Category: Ehler, A.]]
		+	[[Category: Rudolph, M G.]]
		+	[[Category: Schlatter, D.]]
		+	[[Category: Stihle, M.]]
		+	[[Category: Alternative initiation]]
		+	[[Category: Catecholamine metabolism]]
		+	[[Category: Cell membrane]]
		+	[[Category: Magnesium]]
		+	[[Category: Membrane]]
		+	[[Category: Metal-binding]]
		+	[[Category: Methyltransferase]]
		+	[[Category: Neurotransmitter degradation]]
		+	[[Category: Phosphoprotein]]
		+	[[Category: S-adenosyl-l-methionine]]
		+	[[Category: Signal-anchor]]
		+	[[Category: Transferase-transferase inhibitor complex]]
		+	[[Category: Transmembrane]]