4heu - Revision history

OCA at 08:13, 3 November 2022

2022-11-03T08:13:13Z

←Older revision		Revision as of 08:13, 3 November 2022
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	==Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)==		==Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)==
-	<StructureSection load='4heu' size='340' side='right' caption='[[4heu]], [[Resolution\|resolution]] 2.00Å' scene=''>	+	<StructureSection load='4heu' size='340' side='right'caption='[[4heu]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4heu]] is a 2 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=4HEU OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4HEU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4heu]] is a 2 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=4HEU OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4HEU FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=15J:(1-{3-[4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENOXY]PYRIDIN-2-YL}PIPERIDIN-4-YL)METHANOL'>15J</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=15J:(1-{3-[4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENOXY]PYRIDIN-2-YL}PIPERIDIN-4-YL)METHANOL'>15J</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
-	~~<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ddl\|4ddl]], [[4hf4\|4hf4]]</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=4heu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4heu OCA], [https://pdbe.org/4heu PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4heu RCSB], [https://www.ebi.ac.uk/pdbsum/4heu PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4heu ProSAT]</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='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=4heu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4heu OCA], [~~http~~://pdbe.org/4heu PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4heu RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4heu PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4heu 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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	==See Also==		==See Also==
-	*[[Phosphodiesterase\|Phosphodiesterase]]	+	*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~3',5'-cyclic-GMP phosphodiesterase~~]]	+	[[Category: Homo sapiens]]
-	[[Category: ~~Human~~]]	+	[[Category: Large Structures]]
-	[[Category: Chmait, S]]	+	[[Category: Chmait S]]
-	[[Category: Jordan, S]]	+	[[Category: Jordan S]]
-	~~[[Category: Biaryl ether]]~~	+
-	~~[[Category: Hydrolase-hydrolase inhibitor complex]]~~	+
-	~~[[Category: Inhibitor]]~~	+
-	~~[[Category: Pde10a]]~~	+
-	~~[[Category: Phosphodiesterase 10a~~]]	+

OCA at 20:06, 4 August 2016

2016-08-04T20:06:07Z

←Older revision		Revision as of 20:06, 4 August 2016
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		+
	==Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)==		==Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)==
	<StructureSection load='4heu' size='340' side='right' caption='[[4heu]], [[Resolution\|resolution]] 2.00Å' scene=''>		<StructureSection load='4heu' size='340' side='right' caption='[[4heu]], [[Resolution\|resolution]] 2.00Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4heu]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/~~Homo_sapiens Homo sapiens~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4HEU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4HEU FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4heu]] is a 2 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=4HEU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4HEU FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=15J:(1-{3-[4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENOXY]PYRIDIN-2-YL}PIPERIDIN-4-YL)METHANOL'>15J</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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"><scene name='pdbligand=15J:(1-{3-[4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENOXY]PYRIDIN-2-YL}PIPERIDIN-4-YL)METHANOL'>15J</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ddl\|4ddl]], [[4hf4\|4hf4]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ddl\|4ddl]], [[4hf4\|4hf4]]</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 ~~Homo sapiens~~])</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='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=4heu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4heu OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4heu RCSB], [http://www.ebi.ac.uk/pdbsum/4heu 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=4heu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4heu OCA], [http://pdbe.org/4heu PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4heu RCSB], [http://www.ebi.ac.uk/pdbsum/4heu PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4heu 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 4heu" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==
Line 27:		Line 29:
	</StructureSection>		</StructureSection>
	[[Category: 3',5'-cyclic-GMP phosphodiesterase]]		[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
-	[[Category: ~~Homo sapiens~~]]	+	[[Category: Human]]
	[[Category: Chmait, S]]		[[Category: Chmait, S]]
	[[Category: Jordan, S]]		[[Category: Jordan, S]]

OCA at 12:41, 25 December 2014

2014-12-25T12:41:53Z

←Older revision		Revision as of 12:41, 25 December 2014
Line 1:		Line 1:
-	[[~~Image:~~4heu.~~jpg~~\|~~left~~\|~~200px~~]]	+	==Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)==
		+	<StructureSection load='4heu' size='340' side='right' caption='[[4heu]], [[Resolution\|resolution]] 2.00Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[4heu]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4HEU OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4HEU FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=15J:(1-{3-[4-(1H-BENZIMIDAZOL-2-YLAMINO)PHENOXY]PYRIDIN-2-YL}PIPERIDIN-4-YL)METHANOL'>15J</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4ddl\|4ddl]], [[4hf4\|4hf4]]</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 Homo sapiens])</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/3',5'-cyclic-GMP_phosphodiesterase 3',5'-cyclic-GMP phosphodiesterase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.4.35 3.1.4.35] </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=4heu FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4heu OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4heu RCSB], [http://www.ebi.ac.uk/pdbsum/4heu 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 report the discovery of a novel series of biaryl ethers as potent and selective PDE10A inhibitors. Structure-activity studies improved the potency and decreased Pgp-mediated efflux found in the initial compound 4. X-ray crystallographic studies revealed two novel binding modes to the catalytic site of the PDE10A enzyme.

-	~~{{STRUCTURE_4heu\| PDB=4heu \| SCENE= }}~~	+	Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux.,Rzasa RM, Hu E, Rumfelt S, Chen N, Andrews KL, Chmait S, Falsey JR, Zhong W, Jones AD, Porter A, Louie SW, Zhao X, Treanor JJ, Allen JR Bioorg Med Chem Lett. 2012 Dec 15;22(24):7371-5. doi: 10.1016/j.bmcl.2012.10.078., Epub 2012 Oct 22. PMID:23149228<ref>PMID:23149228</ref>

-	~~===Crystal Structure of PDE10A with~~ a ~~biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)===~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>

-	~~{{ABSTRACT_PUBMED_23149228}}~~	+	==See Also==
-		+	*[[Phosphodiesterase\|Phosphodiesterase]]
-	==~~About this Structure~~==	+	== References ==
-	[[~~4heu~~]] ~~is a 2 chain structure with sequence from [http:~~//~~en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4HEU OCA].~~	+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: 3',5'-cyclic-GMP phosphodiesterase]]		[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
	[[Category: Homo sapiens]]		[[Category: Homo sapiens]]
-	[[Category: Chmait, S.]]	+	[[Category: Chmait, S]]
-	[[Category: Jordan, S.]]	+	[[Category: Jordan, S]]
	[[Category: Biaryl ether]]		[[Category: Biaryl ether]]
	[[Category: Hydrolase-hydrolase inhibitor complex]]		[[Category: Hydrolase-hydrolase inhibitor complex]]

OCA at 21:09, 12 December 2012

2012-12-12T21:09:36Z

←Older revision		Revision as of 21:09, 12 December 2012
Line 1:		Line 1:
-	~~'''Unreleased structure'''~~	+	[[Image:4heu.jpg\|left\|200px]]

-	~~The entry~~ 4heu ~~is ON HOLD~~ ~~until Paper Publication~~	+	{{STRUCTURE_4heu\| PDB=4heu \| SCENE= }}

-	~~Authors: Chmait, S., Jordan, S.~~	+	===Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)===

-	~~Description: Crystal~~ Structure ~~of PDE10A with~~ a ~~biaryl ether inhibitor ((1~~-(3-(4-~~((1H-benzo~~[d]~~imidazol~~-~~2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)~~	+	{{ABSTRACT_PUBMED_23149228}}
		+
		+	==About this Structure==
		+	[[4heu]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4HEU OCA].
		+	[[Category: 3',5'-cyclic-GMP phosphodiesterase]]
		+	[[Category: Homo sapiens]]
		+	[[Category: Chmait, S.]]
		+	[[Category: Jordan, S.]]
		+	[[Category: Biaryl ether]]
		+	[[Category: Hydrolase-hydrolase inhibitor complex]]
		+	[[Category: Inhibitor]]
		+	[[Category: Pde10a]]
		+	[[Category: Phosphodiesterase 10a]]

OCA at 09:03, 21 November 2012

2012-11-21T09:03:44Z

←Older revision		Revision as of 09:03, 21 November 2012
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 4heu is ON HOLD	+	The entry 4heu is ON HOLD until Paper Publication

	Authors: Chmait, S., Jordan, S.		Authors: Chmait, S., Jordan, S.

	Description: Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)		Description: Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)

OCA: Protected "4heu" [edit=sysop:move=sysop]

2012-10-10T07:01:59Z

Protected "4heu" [edit=sysop:move=sysop]

←Older revision

Revision as of 07:01, 10 October 2012

OCA: New page: '''Unreleased structure''' The entry 4heu is ON HOLD Authors: Chmait, S., Jordan, S. Description: Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imida...

2012-10-10T07:01:58Z

New page: '''Unreleased structure''' The entry 4heu is ON HOLD Authors: Chmait, S., Jordan, S. Description: Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imida...

New page

'''Unreleased structure'''

The entry 4heu is ON HOLD

Authors: Chmait, S., Jordan, S.

Description: Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)