5znl - Revision history

OCA at 09:01, 22 November 2023

OCA — Wed, 22 Nov 2023 09:01:40 GMT

←Older revision		Revision as of 09:01, 22 November 2023
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	<StructureSection load='5znl' size='340' side='right'caption='[[5znl]], [[Resolution\|resolution]] 2.80Å' scene=''>		<StructureSection load='5znl' size='340' side='right'caption='[[5znl]], [[Resolution\|resolution]] 2.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5znl]] 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=5ZNL OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5ZNL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5znl]] 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=5ZNL OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5ZNL FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9G6:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine'>9G6</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]] 2.8Å</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='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=9G6:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine'>9G6</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=5znl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5znl OCA], [~~http~~://pdbe.org/5znl PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5znl RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5znl PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5znl 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=5znl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5znl OCA], [https://pdbe.org/5znl PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5znl RCSB], [https://www.ebi.ac.uk/pdbsum/5znl PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5znl 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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	</div>		</div>
	<div class="pdbe-citations 5znl" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 5znl" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Phosphodiesterase 3D structures\|Phosphodiesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Huang, Y]]	+	[[Category: Huang Y]]
-	[[Category: Li, Z]]	+	[[Category: Li Z]]
-	[[Category: Luo~~, H B~~]]	+	[[Category: Luo HB]]
-	[[Category: Zhan~~, C G]]~~	+	[[Category: Zhan CG]]
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Pde10a inhibitor~~]]	+

OCA at 12:34, 13 March 2019

OCA — Wed, 13 Mar 2019 12:34:06 GMT

←Older revision		Revision as of 12:34, 13 March 2019
Line 1:		Line 1:

	==Crystal structure of PDE10A catalytic domain complexed with LHB-6==		==Crystal structure of PDE10A catalytic domain complexed with LHB-6==
-	<StructureSection load='5znl' size='340' side='right' caption='[[5znl]], [[Resolution\|resolution]] 2.80Å' scene=''>	+	<StructureSection load='5znl' size='340' side='right'caption='[[5znl]], [[Resolution\|resolution]] 2.80Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5znl]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ZNL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ZNL FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5znl]] 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=5ZNL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ZNL FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9G6:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine'>9G6</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"><scene name='pdbligand=9G6:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine'>9G6</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'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5znl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5znl OCA], [http://pdbe.org/5znl PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5znl RCSB], [http://www.ebi.ac.uk/pdbsum/5znl PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5znl 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=5znl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5znl OCA], [http://pdbe.org/5znl PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5znl RCSB], [http://www.ebi.ac.uk/pdbsum/5znl PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5znl ProSAT]</span></td></tr>
	</table>		</table>
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Huang, Y]]		[[Category: Huang, Y]]
	[[Category: Li, Z]]		[[Category: Li, Z]]

OCA at 06:35, 21 February 2019

OCA — Thu, 21 Feb 2019 06:35:50 GMT

←Older revision		Revision as of 06:35, 21 February 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5znl is ~~ON HOLD~~ ~~until Paper~~ Publication	+	==Crystal structure of PDE10A catalytic domain complexed with LHB-6==
		+	<StructureSection load='5znl' size='340' side='right' caption='[[5znl]], [[Resolution\|resolution]] 2.80Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5znl]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5ZNL OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5ZNL FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=9G6:N-[2-(7-methoxy-4-morpholin-4-yl-quinazolin-6-yl)oxyethyl]-1,3-benzothiazol-2-amine'>9G6</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=ZN:ZINC+ION'>ZN</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=5znl FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5znl OCA], [http://pdbe.org/5znl PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5znl RCSB], [http://www.ebi.ac.uk/pdbsum/5znl PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5znl ProSAT]</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 ==
		+	Accurate prediction of absolute protein-ligand binding free energy could considerably enhance the success rate of structure-based drug design but is extremely challenging and time-consuming. Free energy perturbation (FEP) has been proven reliable but is limited to prediction of relative binding free energies of similar ligands (with only minor structural differences) in binding with a same drug target in practical drug design applications. Herein, a Gaussian algorithm-enhanced FEP (GA-FEP) protocol has been developed to enhance the FEP simulation performance, enabling to efficiently carry out the FEP simulations on vanishing the whole ligand and, thus, predict the absolute binding free energies (ABFEs). Using the GA-FEP protocol, the FEP simulations for the ABFE calculation (denoted as GA-FEP/ABFE) can achieve a satisfactory accuracy for both structurally similar and diverse ligands in a dataset of more than 100 receptor-ligand systems. Further, our GA-FEP/ABFE-guided lead optimization against phosphodiesterase-10 led to the discovery of a subnanomolar inhibitor (IC50 = 0.87 nM, approximately 2000-fold improvement in potency) with cocrystal confirmation.

-	~~Authors: Li~~, Z., Huang, Y., Zhan, C.G.~~, Luo, H~~.B.	+	Absolute Binding Free Energy Calculation and Design of a Subnanomolar Inhibitor of Phosphodiesterase-10.,Li Z, Huang Y, Wu Y, Chen J, Wu D, Zhan CG, Luo HB J Med Chem. 2019 Feb 12. doi: 10.1021/acs.jmedchem.8b01763. PMID:30689375<ref>PMID:30689375</ref>

-	~~Description: Crystal structure~~ of ~~PDE10A catalytic domain complexed with LHB-6~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category: Unreleased Structures]]~~	+	</div>
-	~~[[Category~~: ~~Luo, H.B]]~~	+	<div class="pdbe-citations 5znl" style="background-color:#fffaf0;"></div>
-	~~[[Category: Zhan, C.G]]~~	+	== References ==
-	~~[[Category: Li, Z]]~~	+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Huang, Y]]		[[Category: Huang, Y]]
		+	[[Category: Li, Z]]
		+	[[Category: Luo, H B]]
		+	[[Category: Zhan, C G]]
		+	[[Category: Hydrolase]]
		+	[[Category: Pde10a inhibitor]]

OCA at 04:05, 24 October 2018

OCA — Wed, 24 Oct 2018 04:05:06 GMT

←Older revision		Revision as of 04:05, 24 October 2018
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5znl is ON HOLD	+	The entry 5znl is ON HOLD until Paper Publication

	Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B.		Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B.

OCA at 03:50, 25 April 2018

OCA — Wed, 25 Apr 2018 03:50:17 GMT

←Older revision		Revision as of 03:50, 25 April 2018
Line 5:		Line 5:
	Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B.		Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B.

-	Description: ~~crystal~~ structure of PDE10A catalytic domain complexed with LHB-6	+	Description: Crystal structure of PDE10A catalytic domain complexed with LHB-6
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Luo, H.B]]		[[Category: Luo, H.B]]

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

OCA — Wed, 18 Apr 2018 04:05:33 GMT

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

←Older revision

Revision as of 04:05, 18 April 2018

OCA: New page: '''Unreleased structure''' The entry 5znl is ON HOLD Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B. Description: crystal structure of PDE10A catalytic domain complexed with LHB-6 [[...

OCA — Wed, 18 Apr 2018 04:05:31 GMT

New page: '''Unreleased structure''' The entry 5znl is ON HOLD Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B. Description: crystal structure of PDE10A catalytic domain complexed with LHB-6 [[...

New page

'''Unreleased structure'''

The entry 5znl is ON HOLD

Authors: Li, Z., Huang, Y., Zhan, C.G., Luo, H.B.

Description: crystal structure of PDE10A catalytic domain complexed with LHB-6
[[Category: Unreleased Structures]]
[[Category: Luo, H.B]]
[[Category: Zhan, C.G]]
[[Category: Li, Z]]
[[Category: Huang, Y]]