6uwx - Revision history

OCA at 07:59, 11 October 2023

OCA — Wed, 11 Oct 2023 07:59:57 GMT

←Older revision		Revision as of 07:59, 11 October 2023
Line 3:		Line 3:
	<StructureSection load='6uwx' size='340' side='right'caption='[[6uwx]], [[Resolution\|resolution]] 1.31Å' scene=''>		<StructureSection load='6uwx' size='340' side='right'caption='[[6uwx]], [[Resolution\|resolution]] 1.31Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6uwx]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6UWX OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6UWX FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6uwx]] 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=6UWX OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6UWX FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=QKD:ethyl+(7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate'>QKD</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]] 1.307Å</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=6uwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6uwx OCA], [~~http~~://pdbe.org/6uwx PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6uwx RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6uwx PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6uwx ProSAT]</span></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=QKD:ethyl+(7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate'>QKD</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=6uwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6uwx OCA], [https://pdbe.org/6uwx PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6uwx RCSB], [https://www.ebi.ac.uk/pdbsum/6uwx PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6uwx ProSAT]</span></td></tr>
	</table>		</table>
	== Disease ==		== Disease ==
-	[~~[http~~://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Note=A chromosomal aberration involving BRD4 is found in a rare, aggressive, and lethal carcinoma arising in midline organs of young people. Translocation t(15;19)(q14;p13) with NUT which produces a BRD4-NUT fusion protein.<ref>PMID:12543779</ref> <ref>PMID:11733348</ref>	+	[https://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN] Note=A chromosomal aberration involving BRD4 is found in a rare, aggressive, and lethal carcinoma arising in midline organs of young people. Translocation t(15;19)(q14;p13) with NUT which produces a BRD4-NUT fusion protein.<ref>PMID:12543779</ref> <ref>PMID:11733348</ref>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).	+	[https://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 20:		Line 21:
	</div>		</div>
	<div class="pdbe-citations 6uwx" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6uwx" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Bromodomain-containing protein 3D structures\|Bromodomain-containing protein 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Johnson~~, J A~~]]	+	[[Category: Johnson JA]]
-	[[Category: Pomerantz~~, W C.K]]~~	+	[[Category: Pomerantz WCK]]
-	~~[[Category: Gene regulation-inhibitor complex]]~~	+
-	~~[[Category: Inhibitor~~]]	+

OCA at 08:30, 1 January 2020

OCA — Wed, 01 Jan 2020 08:30:49 GMT

←Older revision		Revision as of 08:30, 1 January 2020
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6uwx is ~~ON HOLD~~	+	==Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor==
		+	<StructureSection load='6uwx' size='340' side='right'caption='[[6uwx]], [[Resolution\|resolution]] 1.31Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6uwx]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6UWX OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6UWX FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=QKD:ethyl+(7S)-7-(thiophen-2-yl)-1,4-thiazepane-4-carboxylate'>QKD</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=6uwx FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6uwx OCA], [http://pdbe.org/6uwx PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6uwx RCSB], [http://www.ebi.ac.uk/pdbsum/6uwx PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6uwx ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[[http://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Note=A chromosomal aberration involving BRD4 is found in a rare, aggressive, and lethal carcinoma arising in midline organs of young people. Translocation t(15;19)(q14;p13) with NUT which produces a BRD4-NUT fusion protein.<ref>PMID:12543779</ref> <ref>PMID:11733348</ref>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/BRD4_HUMAN BRD4_HUMAN]] Plays a role in a process governing chromosomal dynamics during mitosis (By similarity).
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Fragment-based ligand discovery has been successful in targeting diverse proteins. Despite drug-like molecules having more 3D character, traditional fragment libraries are largely composed of flat, aromatic fragments. The use of 3D-enriched fragments for enhancing library diversity is underexplored especially against protein-protein interactions. Here, we evaluate using 3D-enriched fragments against bromodomains. Bromodomains are highly ligandable, but selectivity remains challenging, particularly for bromodomain and extraterminal (BET) family bromodomains. We screened a 3D-enriched fragment library against BRD4(D1) via (1)H CPMG NMR with a protein-observed (19)F NMR secondary assay. The screen led to 29% of the hits that are selective over two related bromodomains, BRDT(D1) and BPTF, and the identification of underrepresented chemical bromodomain inhibitor scaffolds. Initial structure-activity relationship studies guided by X-ray crystallography led to a ligand-efficient thiazepane, with good selectivity and affinity for BET bromodomains. These results suggest that the incorporation of 3D-enriched fragments to increase library diversity can benefit bromodomain screening.

-	~~Authors:~~ Johnson, J.A., ~~Pomerantz, W~~.C.K.	+	Evaluating the Advantages of Using 3D-Enriched Fragments for Targeting BET Bromodomains.,Johnson JA, Nicolaou CA, Kirberger SE, Pandey AK, Hu H, Pomerantz WCK ACS Med Chem Lett. 2019 Nov 22;10(12):1648-1654. doi:, 10.1021/acsmedchemlett.9b00414. eCollection 2019 Dec 12. PMID:31857841<ref>PMID:31857841</ref>

-	~~Description: Cocrystal of BRD4(D1) with~~ a ~~ethyl carbamate thiazepane inhibitor~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: Johnson, J.A]]	+	<div class="pdbe-citations 6uwx" style="background-color:#fffaf0;"></div>
-	[[Category: Pomerantz, W.C.K]]	+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Johnson, J A]]
		+	[[Category: Pomerantz, W C.K]]
		+	[[Category: Gene regulation-inhibitor complex]]
		+	[[Category: Inhibitor]]

OCA: Protected "6uwx" [edit=sysop:move=sysop]

OCA — Wed, 13 Nov 2019 09:39:42 GMT

Protected "6uwx" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:39, 13 November 2019

OCA: New page: '''Unreleased structure''' The entry 6uwx is ON HOLD Authors: Johnson, J.A., Pomerantz, W.C.K. Description: Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor [[Category...

OCA — Wed, 13 Nov 2019 09:39:41 GMT

New page: '''Unreleased structure''' The entry 6uwx is ON HOLD Authors: Johnson, J.A., Pomerantz, W.C.K. Description: Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor [[Category...

New page

'''Unreleased structure'''

The entry 6uwx is ON HOLD

Authors: Johnson, J.A., Pomerantz, W.C.K.

Description: Cocrystal of BRD4(D1) with a ethyl carbamate thiazepane inhibitor
[[Category: Unreleased Structures]]
[[Category: Johnson, J.A]]
[[Category: Pomerantz, W.C.K]]