7ba1 - Revision history

OCA at 12:24, 1 February 2024

2024-02-01T12:24:32Z

←Older revision		Revision as of 12:24, 1 February 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[7ba1]] is a 1 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=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>		<table><tr><td colspan='2'>[[7ba1]] is a 1 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=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=S1V:1-ethanoylpiperidine-4-carbonitrile'>S1V</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]] 1.93Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=S1V:1-ethanoylpiperidine-4-carbonitrile'>S1V</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/NOTUM_HUMAN NOTUM_HUMAN]] May deacetylate GlcNAc residues on cell surface glycans.	+	[https://www.uniprot.org/uniprot/NOTUM_HUMAN NOTUM_HUMAN] May deacetylate GlcNAc residues on cell surface glycans.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 18:		Line 19:
	</div>		</div>
	<div class="pdbe-citations 7ba1" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 7ba1" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Carboxylesterase 3D structures\|Carboxylesterase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>

OCA at 04:36, 8 September 2022

2022-09-08T04:36:50Z

←Older revision		Revision as of 04:36, 8 September 2022
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	<StructureSection load='7ba1' size='340' side='right'caption='[[7ba1]], [[Resolution\|resolution]] 1.93Å' scene=''>		<StructureSection load='7ba1' size='340' side='right'caption='[[7ba1]], [[Resolution\|resolution]] 1.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[7ba1]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7ba1]] is a 1 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=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=S1V:1-ethanoylpiperidine-4-carbonitrile'>S1V</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=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=S1V:1-ethanoylpiperidine-4-carbonitrile'>S1V</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"><div style='overflow: auto; max-height: 3em;'>[[7b84\|7b84]]</div></td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/[Wnt_protein]_O-palmitoleoyl-L-serine_hydrolase [Wnt protein] O-palmitoleoyl-L-serine hydrolase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.98 3.1.1.98] </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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/NOTUM_HUMAN NOTUM_HUMAN]] May deacetylate GlcNAc residues on cell surface glycans.	+	[[https://www.uniprot.org/uniprot/NOTUM_HUMAN NOTUM_HUMAN]] May deacetylate GlcNAc residues on cell surface glycans.
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 24:		Line 22:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Jones~~, E Y~~]]	+	[[Category: Jones EY]]
-	[[Category: Zhao, Y]]	+	[[Category: Zhao Y]]
-	~~[[Category: Hydrolase]]~~	+
-	~~[[Category: Notum inhibitor wnt~~]]	+

OCA at 18:11, 27 July 2022

2022-07-27T18:11:05Z

←Older revision		Revision as of 18:11, 27 July 2022
Line 1:		Line 1:

	==Notum Fragment 634==		==Notum Fragment 634==
-	<StructureSection load='7ba1' size='340' side='right'caption='[[7ba1]]' scene=''>	+	<StructureSection load='7ba1' size='340' side='right'caption='[[7ba1]], [[Resolution\|resolution]] 1.93Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[7ba1]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>
-	</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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DMS:DIMETHYL+SULFOXIDE'>DMS</scene>, <scene name='pdbligand=NAG:N-ACETYL-D-GLUCOSAMINE'>NAG</scene>, <scene name='pdbligand=S1V:1-ethanoylpiperidine-4-carbonitrile'>S1V</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"><div style='overflow: auto; max-height: 3em;'>[[7b84\|7b84]]</div></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/[Wnt_protein]_O-palmitoleoyl-L-serine_hydrolase [Wnt protein] O-palmitoleoyl-L-serine hydrolase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.1.98 3.1.1.98] </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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[https://www.uniprot.org/uniprot/NOTUM_HUMAN NOTUM_HUMAN]] May deacetylate GlcNAc residues on cell surface glycans.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The Wnt signaling suppressor Notum is a promising target for osteoporosis, Alzheimer's disease, and colorectal cancers. To develop novel Notum inhibitors, we used an X-ray crystallographic fragment screen with the Diamond-SGC Poised Library (DSPL) and identified 59 fragment hits from the analysis of 768 data sets. Fifty-eight of the hits were found bound at the enzyme catalytic pocket with potencies ranging from 0.5 to >1000 muM. Analysis of the fragments' diverse binding modes, enzymatic inhibitory activities, and chemical properties led to the selection of six hits for optimization, and five of these resulted in improved Notum inhibitory potencies. One hit, 1-phenyl-1,2,3-triazole 7, and its related cluster members, have shown promising lead-like properties. These became the focus of our fragment development activities, resulting in compound 7d with IC50 0.0067 muM. The large number of Notum fragment structures and their initial optimization provided an important basis for further Notum inhibitor development.
		+
		+	Structural Analysis and Development of Notum Fragment Screening Hits.,Zhao Y, Mahy W, Willis NJ, Woodward HL, Steadman D, Bayle ED, Atkinson BN, Sipthorp J, Vecchia L, Ruza RR, Harlos K, Jeganathan F, Constantinou S, Costa A, Kjaer S, Bictash M, Salinas PC, Whiting P, Vincent JP, Fish PV, Jones EY ACS Chem Neurosci. 2022 Jul 6;13(13):2060-2077. doi:, 10.1021/acschemneuro.2c00325. Epub 2022 Jun 22. PMID:35731924<ref>PMID:35731924</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 7ba1" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Jones EY]]	+	[[Category: Jones, E Y]]
-	[[Category: Zhao Y]]	+	[[Category: Zhao, Y]]
		+	[[Category: Hydrolase]]
		+	[[Category: Notum inhibitor wnt]]

OCA at 09:54, 12 January 2022

2022-01-12T09:54:23Z

←Older revision		Revision as of 09:54, 12 January 2022
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7ba1 ~~is ON HOLD~~	+	==Notum Fragment 634==
-		+	<StructureSection load='7ba1' size='340' side='right'caption='[[7ba1]]' scene=''>
-	~~Authors~~: ~~Zhao~~, Y., ~~Jones~~, E.Y.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7BA1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7BA1 FirstGlance]. <br>
-	~~Description: Notum Fragment 634~~	+	</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=7ba1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ba1 OCA], [https://pdbe.org/7ba1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ba1 RCSB], [https://www.ebi.ac.uk/pdbsum/7ba1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ba1 ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: ~~Zhao, Y~~]]	+	__TOC__
-	[[Category: ~~Jones, E.~~Y]]	+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Jones EY]]
		+	[[Category: Zhao Y]]

OCA: Protected "7ba1" [edit=sysop:move=sysop]

2020-12-24T07:44:47Z

Protected "7ba1" [edit=sysop:move=sysop]

←Older revision

Revision as of 07:44, 24 December 2020

OCA: New page: '''Unreleased structure''' The entry 7ba1 is ON HOLD Authors: Zhao, Y., Jones, E.Y. Description: Notum Fragment 634 Category: Unreleased Structures Category: Zhao, Y [[Category...

2020-12-24T07:44:45Z

New page: '''Unreleased structure''' The entry 7ba1 is ON HOLD Authors: Zhao, Y., Jones, E.Y. Description: Notum Fragment 634 Category: Unreleased Structures Category: Zhao, Y [[Category...

New page

'''Unreleased structure'''

The entry 7ba1 is ON HOLD

Authors: Zhao, Y., Jones, E.Y.

Description: Notum Fragment 634
[[Category: Unreleased Structures]]
[[Category: Zhao, Y]]
[[Category: Jones, E.Y]]