7qyk - Revision history

OCA at 07:59, 7 February 2024

OCA — Wed, 07 Feb 2024 07:59:14 GMT

←Older revision		Revision as of 07:59, 7 February 2024
Line 4:		Line 4:
	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[7qyk]] 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=7QYK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7QYK FirstGlance]. <br>		<table><tr><td colspan='2'>[[7qyk]] 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=7QYK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7QYK FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IJF:(4-bromanylpyridin-2-yl)methanol'>IJF</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]] 1.43Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IJF:(4-bromanylpyridin-2-yl)methanol'>IJF</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=7qyk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7qyk OCA], [https://pdbe.org/7qyk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7qyk RCSB], [https://www.ebi.ac.uk/pdbsum/7qyk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7qyk 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=7qyk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7qyk OCA], [https://pdbe.org/7qyk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7qyk RCSB], [https://www.ebi.ac.uk/pdbsum/7qyk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7qyk ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
	[https://www.uniprot.org/uniprot/ATAD2_HUMAN ATAD2_HUMAN] May be a transcriptional coactivator of the nuclear receptor ESR1 required to induce the expression of a subset of estradiol target genes, such as CCND1, MYC and E2F1. May play a role in the recruitment or occupancy of CREBBP at some ESR1 target gene promoters. May be required for histone hyperacetylation. Involved in the estrogen-induced cell proliferation and cell cycle progression of breast cancer cells.<ref>PMID:17998543</ref>		[https://www.uniprot.org/uniprot/ATAD2_HUMAN ATAD2_HUMAN] May be a transcriptional coactivator of the nuclear receptor ESR1 required to induce the expression of a subset of estradiol target genes, such as CCND1, MYC and E2F1. May play a role in the recruitment or occupancy of CREBBP at some ESR1 target gene promoters. May be required for histone hyperacetylation. Involved in the estrogen-induced cell proliferation and cell cycle progression of breast cancer cells.<ref>PMID:17998543</ref>
-	<div style="background-color:#fffaf0;">
-	== Publication Abstract from PubMed ==
-	The development of ligands for biological targets is critically dependent on the identification of sites on proteins that bind molecules with high affinity. A set of compounds, called FragLites, can identify such sites, along with the interactions required to gain affinity, by X-ray crystallography. We demonstrate the utility of FragLites in mapping the binding sites of bromodomain proteins BRD4 and ATAD2 and demonstrate that FragLite mapping is comparable to a full fragment screen in identifying ligand binding sites and key interactions. We extend the FragLite set with analogous compounds derived from amino acids (termed PepLites) that mimic the interactions of peptides. The output of the FragLite maps is shown to enable the development of ligands with leadlike potency. This work establishes the use of FragLite and PepLite screening at an early stage in ligand discovery allowing the rapid assessment of tractability of protein targets and informing downstream hit-finding.
-
-	Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites horizontal line Halogenated Probes of Druglike and Peptide-like Molecular Interactions.,Davison G, Martin MP, Turberville S, Dormen S, Heath R, Heptinstall AB, Lawson M, Miller DC, Ng YM, Sanderson JN, Hope I, Wood DJ, Cano C, Endicott JA, Hardcastle IR, Noble MEM, Waring MJ J Med Chem. 2022 Nov 11. doi: 10.1021/acs.jmedchem.2c01357. PMID:36367089<ref>PMID:36367089</ref>
-
-	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	</div>
-	<div class="pdbe-citations 7qyk" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>

OCA at 07:14, 22 March 2023

OCA — Wed, 22 Mar 2023 07:14:40 GMT

←Older revision		Revision as of 07:14, 22 March 2023
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7qyk is ~~ON HOLD~~	+	==ATAD2 in complex with FragLite18==
		+	<StructureSection load='7qyk' size='340' side='right'caption='[[7qyk]], [[Resolution\|resolution]] 1.43Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[7qyk]] 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=7QYK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7QYK FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=IJF:(4-bromanylpyridin-2-yl)methanol'>IJF</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=7qyk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7qyk OCA], [https://pdbe.org/7qyk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7qyk RCSB], [https://www.ebi.ac.uk/pdbsum/7qyk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7qyk ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/ATAD2_HUMAN ATAD2_HUMAN] May be a transcriptional coactivator of the nuclear receptor ESR1 required to induce the expression of a subset of estradiol target genes, such as CCND1, MYC and E2F1. May play a role in the recruitment or occupancy of CREBBP at some ESR1 target gene promoters. May be required for histone hyperacetylation. Involved in the estrogen-induced cell proliferation and cell cycle progression of breast cancer cells.<ref>PMID:17998543</ref>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The development of ligands for biological targets is critically dependent on the identification of sites on proteins that bind molecules with high affinity. A set of compounds, called FragLites, can identify such sites, along with the interactions required to gain affinity, by X-ray crystallography. We demonstrate the utility of FragLites in mapping the binding sites of bromodomain proteins BRD4 and ATAD2 and demonstrate that FragLite mapping is comparable to a full fragment screen in identifying ligand binding sites and key interactions. We extend the FragLite set with analogous compounds derived from amino acids (termed PepLites) that mimic the interactions of peptides. The output of the FragLite maps is shown to enable the development of ligands with leadlike potency. This work establishes the use of FragLite and PepLite screening at an early stage in ligand discovery allowing the rapid assessment of tractability of protein targets and informing downstream hit-finding.

-	~~Authors:~~ Turberville, S., ~~Martin~~, M~~.P.~~, ~~Hope~~, I., Noble, M.E.M.	+	Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites horizontal line Halogenated Probes of Druglike and Peptide-like Molecular Interactions.,Davison G, Martin MP, Turberville S, Dormen S, Heath R, Heptinstall AB, Lawson M, Miller DC, Ng YM, Sanderson JN, Hope I, Wood DJ, Cano C, Endicott JA, Hardcastle IR, Noble MEM, Waring MJ J Med Chem. 2022 Nov 11. doi: 10.1021/acs.jmedchem.2c01357. PMID:36367089<ref>PMID:36367089</ref>

-	~~Description~~: ~~ATAD2 in complex with FragLite18~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: Hope, I]]	+	<div class="pdbe-citations 7qyk" style="background-color:#fffaf0;"></div>
-	[[Category: Martin~~, M.P~~]]	+	== References ==
-	[[Category: ~~Turberville, S~~]]	+	<references/>
-	[[Category: ~~Noble, M.E.M~~]]	+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Hope I]]
		+	[[Category: Martin MP]]
		+	[[Category: Noble MEM]]
		+	[[Category: Turberville S]]

OCA at 04:11, 2 March 2023

OCA — Thu, 02 Mar 2023 04:11:55 GMT

←Older revision		Revision as of 04:11, 2 March 2023
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7qyk is ON HOLD ~~until sometime in the future~~	+	The entry 7qyk is ON HOLD

	Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M.		Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M.

OCA at 08:59, 16 February 2022

OCA — Wed, 16 Feb 2022 08:59:13 GMT

←Older revision		Revision as of 08:59, 16 February 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7qyk is ON HOLD	+	The entry 7qyk is ON HOLD until sometime in the future

	Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M.		Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M.
Line 7:		Line 7:
	Description: ATAD2 in complex with FragLite18		Description: ATAD2 in complex with FragLite18
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
-	[[Category: Martin, M.P]]
-	[[Category: Noble, M.E.M]]
	[[Category: Hope, I]]		[[Category: Hope, I]]
		+	[[Category: Martin, M.P]]
	[[Category: Turberville, S]]		[[Category: Turberville, S]]
		+	[[Category: Noble, M.E.M]]

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

OCA — Wed, 09 Feb 2022 06:07:23 GMT

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

←Older revision

Revision as of 06:07, 9 February 2022

OCA: New page: '''Unreleased structure''' The entry 7qyk is ON HOLD Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M. Description: ATAD2 in complex with FragLite18 [[Category: Unrelease...

OCA — Wed, 09 Feb 2022 06:07:22 GMT

New page: '''Unreleased structure''' The entry 7qyk is ON HOLD Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M. Description: ATAD2 in complex with FragLite18 [[Category: Unrelease...

New page

'''Unreleased structure'''

The entry 7qyk is ON HOLD

Authors: Turberville, S., Martin, M.P., Hope, I., Noble, M.E.M.

Description: ATAD2 in complex with FragLite18
[[Category: Unreleased Structures]]
[[Category: Martin, M.P]]
[[Category: Noble, M.E.M]]
[[Category: Hope, I]]
[[Category: Turberville, S]]