5ede - Revision history

OCA at 06:22, 5 July 2023

OCA — Wed, 05 Jul 2023 06:22:05 GMT

←Older revision		Revision as of 06:22, 5 July 2023
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	<StructureSection load='5ede' size='340' side='right'caption='[[5ede]], [[Resolution\|resolution]] 2.20Å' scene=''>		<StructureSection load='5ede' size='340' side='right'caption='[[5ede]], [[Resolution\|resolution]] 2.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ede]] is a 4 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=5EDE OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5EDE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ede]] is a 4 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=5EDE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5EDE FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5M6:1-(4-CHLOROPHENYL)-3-METHYL-~{N}-[[(2~{R})-OXOLAN-2-YL]METHYL]THIENO[2,3-C]PYRAZOLE-5-CARBOXAMIDE'>5M6</scene>, <scene name='pdbligand=~~GOL~~:~~GLYCEROL~~'>~~GOL~~</scene>, <scene name='pdbligand=MG:~~MAGNESIUM+ION~~'>MG</scene>, <scene name='pdbligand=ZN:~~ZINC~~+ION'>ZN</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]] 2.2Å</td></tr>
-	~~<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat">~~<scene name='pdbligand=~~CME~~:~~S,S-(2-HYDROXYETHYL)THIOCYSTEINE~~'>~~CME~~</scene>~~</td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5M6:1-(4-CHLOROPHENYL)-3-METHYL-~{N}-[[(2~{R})-OXOLAN-2-YL]METHYL]THIENO[2,3-C]PYRAZOLE-5-CARBOXAMIDE'>5M6</scene>, <scene name='pdbligand=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	~~<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">PDE10A ([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'>[https://proteopedia.org/fgij/fg.htm?mol=5ede FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ede OCA], [https://pdbe.org/5ede PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ede RCSB], [https://www.ebi.ac.uk/pdbsum/5ede PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ede ProSAT]</span></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=5ede FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ede OCA], [~~http~~://pdbe.org/5ede PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5ede RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5ede PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5ede ProSAT]</span></td></tr>	+
	</table>		</table>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/PDE10_HUMAN PDE10_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. Can hydrolyze both cAMP and cGMP, but has higher affinity for cAMP and is more efficient with cAMP as substrate.<ref>PMID:17389385</ref>	+	[https://www.uniprot.org/uniprot/PDE10_HUMAN PDE10_HUMAN] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. Can hydrolyze both cAMP and cGMP, but has higher affinity for cAMP and is more efficient with cAMP as substrate.<ref>PMID:17389385</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: Joseph, C]]	+	[[Category: Joseph C]]
-	[[Category: Rudolph~~, M G]]~~	+	[[Category: Rudolph MG]]
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Pde10]]~~	+
-	~~[[Category: Phosphodiesterase~~]]	+

OCA at 06:54, 22 April 2020

OCA — Wed, 22 Apr 2020 06:54:33 GMT

←Older revision		Revision as of 06:54, 22 April 2020
Line 1:		Line 1:

	==human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A==		==human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A==
-	<StructureSection load='5ede' size='340' side='right' caption='[[5ede]], [[Resolution\|resolution]] 2.20Å' scene=''>	+	<StructureSection load='5ede' size='340' side='right'caption='[[5ede]], [[Resolution\|resolution]] 2.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ede]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EDE OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5EDE FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ede]] is a 4 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=5EDE OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5EDE FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5M6:1-(4-CHLOROPHENYL)-3-METHYL-~{N}-[[(2~{R})-OXOLAN-2-YL]METHYL]THIENO[2,3-C]PYRAZOLE-5-CARBOXAMIDE'>5M6</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5M6:1-(4-CHLOROPHENYL)-3-METHYL-~{N}-[[(2~{R})-OXOLAN-2-YL]METHYL]THIENO[2,3-C]PYRAZOLE-5-CARBOXAMIDE'>5M6</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</scene></td></tr>		<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</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=5ede FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ede OCA], [http://pdbe.org/5ede PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ede RCSB], [http://www.ebi.ac.uk/pdbsum/5ede PDBsum]</span></td></tr>	+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">PDE10A ([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://proteopedia.org/fgij/fg.htm?mol=5ede FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ede OCA], [http://pdbe.org/5ede PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ede RCSB], [http://www.ebi.ac.uk/pdbsum/5ede PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ede ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 19:		Line 20:
	</div>		</div>
	<div class="pdbe-citations 5ede" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5ede" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Joseph, C]]		[[Category: Joseph, C]]
	[[Category: Rudolph, M G]]		[[Category: Rudolph, M G]]

OCA at 03:42, 10 March 2016

OCA — Thu, 10 Mar 2016 03:42:50 GMT

←Older revision		Revision as of 03:42, 10 March 2016
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5ede is ~~ON HOLD~~	+	==human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A==
		+	<StructureSection load='5ede' size='340' side='right' caption='[[5ede]], [[Resolution\|resolution]] 2.20Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5ede]] is a 4 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5EDE OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5EDE FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5M6:1-(4-CHLOROPHENYL)-3-METHYL-~{N}-[[(2~{R})-OXOLAN-2-YL]METHYL]THIENO[2,3-C]PYRAZOLE-5-CARBOXAMIDE'>5M6</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CME:S,S-(2-HYDROXYETHYL)THIOCYSTEINE'>CME</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=5ede FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ede OCA], [http://pdbe.org/5ede PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ede RCSB], [http://www.ebi.ac.uk/pdbsum/5ede PDBsum]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/PDE10_HUMAN PDE10_HUMAN]] Plays a role in signal transduction by regulating the intracellular concentration of cyclic nucleotides. Can hydrolyze both cAMP and cGMP, but has higher affinity for cAMP and is more efficient with cAMP as substrate.<ref>PMID:17389385</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	We present a series of small molecule drug discovery case studies where computational methods were prospectively employed to impact Roche research projects, with the aim of highlighting those methods that provide real added value. Our brief accounts encompass a broad range of methods and techniques applied to a variety of enzymes and receptors. Most of these are based on judicious application of knowledge about molecular conformations and interactions: filling of lipophilic pockets to gain affinity or selectivity, addition of polar substituents, scaffold hopping, transfer of SAR, conformation analysis, and molecular overlays. A case study of sequence-driven focused screening is presented to illustrate how appropriate preprocessing of information enables effective exploitation of prior knowledge. We conclude that qualitative statements enabling chemists to focus on promising regions of chemical space are often more impactful than quantitative prediction.

-	~~Authors: Joseph~~, C., Rudolph, M.G.	+	A Real-World Perspective on Molecular Design.,Kuhn B, Guba W, Hert J, Banner D, Bissantz C, Ceccarelli S, Haap W, Korner M, Kuglstatter A, Lerner C, Mattei P, Neidhart W, Pinard E, Rudolph MG, Schulz-Gasch T, Woltering T, Stahl M J Med Chem. 2016 Feb 24. PMID:26878596<ref>PMID:26878596</ref>

-	~~Description: human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2~~,3-~~c]pyrazole~~-~~5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category: Unreleased Structures]]~~	+	</div>
		+	<div class="pdbe-citations 5ede" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Joseph, C]]		[[Category: Joseph, C]]
-	[[Category: Rudolph, M.G]]	+	[[Category: Rudolph, M G]]
		+	[[Category: Hydrolase]]
		+	[[Category: Pde10]]
		+	[[Category: Phosphodiesterase]]

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

OCA — Tue, 01 Dec 2015 02:40:58 GMT

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

←Older revision

Revision as of 02:40, 1 December 2015

OCA: New page: '''Unreleased structure''' The entry 5ede is ON HOLD Authors: Joseph, C., Rudolph, M.G. Description: human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-...

OCA — Tue, 01 Dec 2015 02:40:57 GMT

New page: '''Unreleased structure''' The entry 5ede is ON HOLD Authors: Joseph, C., Rudolph, M.G. Description: human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-...

New page

'''Unreleased structure'''

The entry 5ede is ON HOLD

Authors: Joseph, C., Rudolph, M.G.

Description: human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A
[[Category: Unreleased Structures]]
[[Category: Joseph, C]]
[[Category: Rudolph, M.G]]