4llj - Revision history

OCA at 16:20, 20 September 2023

OCA — Wed, 20 Sep 2023 16:20:58 GMT

←Older revision		Revision as of 16:20, 20 September 2023
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[4llj]] 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=4LLJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4LLJ FirstGlance]. <br>		<table><tr><td colspan='2'>[[4llj]] 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=4LLJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4LLJ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1XN:2H-ISOINDOLE-1,3-DIAMINE'>1XN</scene>, <scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</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]] 1.56Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1XN:2H-ISOINDOLE-1,3-DIAMINE'>1XN</scene>, <scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</scene></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=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [https://pdbe.org/4llj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [https://www.ebi.ac.uk/pdbsum/4llj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4llj 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=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [https://pdbe.org/4llj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [https://www.ebi.ac.uk/pdbsum/4llj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4llj ProSAT]</span></td></tr>
	</table>		</table>

OCA at 11:08, 14 December 2022

OCA — Wed, 14 Dec 2022 11:08:54 GMT

←Older revision		Revision as of 11:08, 14 December 2022
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	==Crystal structure of PDE10A2 with fragment ZT214==		==Crystal structure of PDE10A2 with fragment ZT214==
-	<StructureSection load='4llj' size='340' side='right' caption='[[4llj]], [[Resolution\|resolution]] 1.56Å' scene=''>	+	<StructureSection load='4llj' size='340' side='right'caption='[[4llj]], [[Resolution\|resolution]] 1.56Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[4llj]] 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=4LLJ OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=4LLJ FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[4llj]] 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=4LLJ OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4LLJ FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1XN:2H-ISOINDOLE-1,3-DIAMINE'>1XN</scene>, <scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</scene>~~</td></tr>~~	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=1XN:2H-ISOINDOLE-1,3-DIAMINE'>1XN</scene>, <scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</scene></td></tr>
-	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4lkq\|4lkq]], [[4lll\|4lll]], [[4llp\|4llp]], [[4llx\|4llx]], [[4lm0\|4lm0]], [[4lm1\|4lm1]], [[4lm2\|4lm2]], [[4lm3\|4lm3]], [[4lm4\|4lm4]]</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=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [https://pdbe.org/4llj PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [https://www.ebi.ac.uk/pdbsum/4llj PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4llj 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='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=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [~~http~~://pdbe.org/4llj PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/4llj PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=4llj 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 ==
Line 22:		Line 20:

	==See Also==		==See Also==
-	*[[Phosphodiesterase\|Phosphodiesterase]]	+	*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
-	[[Category: Badger, J]]	+	[[Category: Large Structures]]
-	[[Category: Chie-Leon, B]]	+	[[Category: Badger J]]
-	[[Category: Logan, C]]	+	[[Category: Chie-Leon B]]
-	[[Category: Nienaber, V]]	+	[[Category: Logan C]]
-	[[Category: Sridhar, V]]	+	[[Category: Nienaber V]]
-	~~[[Category: Fragment screening]]~~	+	[[Category: Sridhar V]]
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Hydrolase-hydrolase inhibitor complex~~]]	+

OCA at 20:08, 4 August 2016

OCA — Thu, 04 Aug 2016 20:08:34 GMT

←Older revision		Revision as of 20:08, 4 August 2016
Line 1:		Line 1:
		+
	==Crystal structure of PDE10A2 with fragment ZT214==		==Crystal structure of PDE10A2 with fragment ZT214==
	<StructureSection load='4llj' size='340' side='right' caption='[[4llj]], [[Resolution\|resolution]] 1.56Å' scene=''>		<StructureSection load='4llj' size='340' side='right' caption='[[4llj]], [[Resolution\|resolution]] 1.56Å' scene=''>
Line 6:		Line 7:
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4lkq\|4lkq]], [[4lll\|4lll]], [[4llp\|4llp]], [[4llx\|4llx]], [[4lm0\|4lm0]], [[4lm1\|4lm1]], [[4lm2\|4lm2]], [[4lm3\|4lm3]], [[4lm4\|4lm4]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4lkq\|4lkq]], [[4lll\|4lll]], [[4llp\|4llp]], [[4llx\|4llx]], [[4lm0\|4lm0]], [[4lm1\|4lm1]], [[4lm2\|4lm2]], [[4lm3\|4lm3]], [[4lm4\|4lm4]]</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='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://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [http://www.ebi.ac.uk/pdbsum/4llj 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=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [http://pdbe.org/4llj PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [http://www.ebi.ac.uk/pdbsum/4llj PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=4llj ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
Line 18:		Line 19:
	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 4llj" style="background-color:#fffaf0;"></div>

	==See Also==		==See Also==

OCA at 12:42, 25 December 2014

OCA — Thu, 25 Dec 2014 12:42:36 GMT

←Older revision		Revision as of 12:42, 25 December 2014
Line 1:		Line 1:
-	~~{{STRUCTURE_4llj\| PDB~~=4llj \| ~~SCENE~~= }}	+	==Crystal structure of PDE10A2 with fragment ZT214==
-	===~~Crystal~~ structure ~~of PDE10A2~~ with ~~fragment ZT214~~===	+	<StructureSection load='4llj' size='340' side='right' caption='[[4llj]], [[Resolution\|resolution]] 1.56Å' scene=''>
-	~~{{ABSTRACT_PUBMED_24375910}}~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[4llj]] 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=4LLJ OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4LLJ FirstGlance]. <br>
-	==Function==	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=1XN:2H-ISOINDOLE-1,3-DIAMINE'>1XN</scene>, <scene name='pdbligand=NI:NICKEL+(II)+ION'>NI</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4lkq\|4lkq]], [[4lll\|4lll]], [[4llp\|4llp]], [[4llx\|4llx]], [[4lm0\|4lm0]], [[4lm1\|4lm1]], [[4lm2\|4lm2]], [[4lm3\|4lm3]], [[4lm4\|4lm4]]</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://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4llj FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4llj OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4llj RCSB], [http://www.ebi.ac.uk/pdbsum/4llj 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>		[[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 ==
		+	Fragment-based lead discovery (FBLD) is a technique in which small, low-complexity chemical fragments of 6 to 15 heavy atoms are screened for binding to or inhibiting activity of the target. Hits are then linked and/or elaborated into tightly binding ligands, ideally yielding early lead compounds for drug discovery. Calorimetry provides a label-free method to assay binding and enzymatic activity that is unaffected by the spectroscopic properties of the sample. Conventional microcalorimetry is hampered by requiring large quantities of reagents and long measurement times. Nanocalorimeters can overcome these limitations of conventional isothermal titration calorimetry. Here we use enthalpy arrays, which are arrays of nanocalorimeters, to perform an enzyme activity-based fragment screen for competitive inhibitors of phosphodiesterase 10A (PDE10A). Two dozen fragments with KI <2 mM were identified and moved to crystal soaking trials. All soak experiments yielded high-resolution diffraction, with two-thirds of the fragments yielding high-resolution co-crystal structures with PDE10A. The structural information was used to elaborate fragment hits, yielding leads with KI <1 microM. This study shows how array calorimetry can be used as a prescreening method for fragment-based lead discovery with enzyme targets and paired successfully with an X-ray crystallography secondary screen.
		+
		+	Identification and Optimization of PDE10A Inhibitors Using Fragment-Based Screening by Nanocalorimetry and X-ray Crystallography.,Recht MI, Sridhar V, Badger J, Bounaud PY, Logan C, Chie-Leon B, Nienaber V, Torres FE J Biomol Screen. 2013 Dec 27. PMID:24375910<ref>PMID:24375910</ref>

-	~~==About this Structure==~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[4llj]] is~~ a ~~2 chain structure~~. ~~Full crystallographic information is available from [http://oca~~.~~weizmann~~.~~ac.il~~/~~oca-bin/ocashort?id=4LLJ OCA].~~	+	</div>

-	==~~Reference~~==	+	==See Also==
-	~~<ref group~~=~~"xtra">PMID:024375910</ref>~~<references ~~group="xtra"~~/><~~references~~/>	+	*[[Phosphodiesterase\|Phosphodiesterase]]
-	[[Category: Badger, J.]]	+	== References ==
-	[[Category: Chie-Leon, B.]]	+	<references/>
-	[[Category: Logan, C.]]	+	__TOC__
-	[[Category: Nienaber, V.]]	+	</StructureSection>
-	[[Category: Sridhar, V.]]	+	[[Category: Human]]
		+	[[Category: Badger, J]]
		+	[[Category: Chie-Leon, B]]
		+	[[Category: Logan, C]]
		+	[[Category: Nienaber, V]]
		+	[[Category: Sridhar, V]]
	[[Category: Fragment screening]]		[[Category: Fragment screening]]
	[[Category: Hydrolase]]		[[Category: Hydrolase]]
	[[Category: Hydrolase-hydrolase inhibitor complex]]		[[Category: Hydrolase-hydrolase inhibitor complex]]

OCA at 17:57, 3 March 2014

OCA — Mon, 03 Mar 2014 17:57:28 GMT

←Older revision		Revision as of 17:57, 3 March 2014
Line 1:		Line 1:
-	~~'''Unreleased~~ structure~~'''~~	+	{{STRUCTURE_4llj\| PDB=4llj \| SCENE= }}
		+	===Crystal structure of PDE10A2 with fragment ZT214===
		+	{{ABSTRACT_PUBMED_24375910}}

-	~~The entry 4llj~~ is ~~ON HOLD~~ ~~until Paper Publication~~	+	==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>

-	~~Authors~~: ~~Sridhar, V~~.~~, Badger, J~~.~~, Logan, C~~.~~, Chie~~-~~Leon, B., Nienaber, V~~.	+	==About this Structure==
		+	[[4llj]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=4LLJ OCA].

-	~~Description~~: ~~Crystal structure of PDE10A2 with fragment ZT214~~	+	==Reference==
		+	<ref group="xtra">PMID:024375910</ref><references group="xtra"/><references/>
		+	[[Category: Badger, J.]]
		+	[[Category: Chie-Leon, B.]]
		+	[[Category: Logan, C.]]
		+	[[Category: Nienaber, V.]]
		+	[[Category: Sridhar, V.]]
		+	[[Category: Fragment screening]]
		+	[[Category: Hydrolase]]
		+	[[Category: Hydrolase-hydrolase inhibitor complex]]

OCA at 09:50, 4 September 2013

OCA — Wed, 04 Sep 2013 09:50:50 GMT

←Older revision		Revision as of 09:50, 4 September 2013
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

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

	Authors: Sridhar, V., Badger, J., Logan, C., Chie-Leon, B., Nienaber, V.		Authors: Sridhar, V., Badger, J., Logan, C., Chie-Leon, B., Nienaber, V.

	Description: Crystal structure of PDE10A2 with fragment ZT214		Description: Crystal structure of PDE10A2 with fragment ZT214

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

OCA — Thu, 18 Jul 2013 04:47:51 GMT

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

←Older revision

Revision as of 04:47, 18 July 2013

OCA: New page: '''Unreleased structure''' The entry 4llj is ON HOLD Authors: Sridhar, V., Badger, J., Logan, C., Chie-Leon, B., Nienaber, V. Description: Crystal structure of PDE10A2 with fragment ZT...

OCA — Thu, 18 Jul 2013 04:47:50 GMT

New page: '''Unreleased structure''' The entry 4llj is ON HOLD Authors: Sridhar, V., Badger, J., Logan, C., Chie-Leon, B., Nienaber, V. Description: Crystal structure of PDE10A2 with fragment ZT...

New page

'''Unreleased structure'''

The entry 4llj is ON HOLD

Authors: Sridhar, V., Badger, J., Logan, C., Chie-Leon, B., Nienaber, V.

Description: Crystal structure of PDE10A2 with fragment ZT214