5g43 - Revision history

OCA at 13:38, 26 July 2023

2023-07-26T13:38:08Z

←Older revision		Revision as of 13:38, 26 July 2023
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	<StructureSection load='5g43' size='340' side='right'caption='[[5g43]], [[Resolution\|resolution]] 2.58Å' scene=''>		<StructureSection load='5g43' size='340' side='right'caption='[[5g43]], [[Resolution\|resolution]] 2.58Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5g43]] 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=5G43 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5G43 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5g43]] 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=5G43 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5G43 FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat" id="~~ligandDat~~">~~<scene name='pdbligand=5IM:2~~-~~(1-PIPERIDINYL)-1~~,~~3-THIAZOL-4-AMINE'>5IM</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]] 2.58Å</td></tr>
-	<tr id='~~related~~'><td class="sblockLbl"><b>[[~~Related_structure~~\|~~Related~~:]]</b></td><td class="sblockDat">~~[[5g42\|5g42]]~~, ~~[[5g44\|5g44]], [[5g45\|5g45]], [[5g46\|5g46]]~~</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5IM:2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE'>5IM</scene></td></tr>
-	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[~~http~~://proteopedia.org/fgij/fg.htm?mol=5g43 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5g43 OCA], [~~http~~://pdbe.org/5g43 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5g43 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5g43 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5g43 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=5g43 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5g43 OCA], [https://pdbe.org/5g43 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5g43 RCSB], [https://www.ebi.ac.uk/pdbsum/5g43 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5g43 ProSAT]</span></td></tr>
	</table>		</table>
		+	== Disease ==
		+	[https://www.uniprot.org/uniprot/NCOA2_HUMAN NCOA2_HUMAN] Note=Chromosomal aberrations involving NCOA2 may be a cause of acute myeloid leukemias. Inversion inv(8)(p11;q13) generates the KAT6A-NCOA2 oncogene, which consists of the N-terminal part of KAT6A and the C-terminal part of NCOA2/TIF2. KAT6A-NCOA2 binds to CREBBP and disrupts its function in transcription activation.
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/~~RORG_HUMAN RORG_HUMAN~~]~~] Possible nuclear receptor~~ for ~~hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis~~ and ~~the development of several secondary lymphoid tissues, including lymph nodes~~. ~~Involved in lineage specification~~ of ~~uncommitted CD4~~(+) ~~T-helper cells into Th17 cells. Regulate the expression of several components~~ of the ~~circadian clock~~.	+	[https://www.uniprot.org/uniprot/NCOA2_HUMAN NCOA2_HUMAN] Transcriptional coactivator for steroid receptors and nuclear receptors. Coactivator of the steroid binding domain (AF-2) but not of the modulating N-terminal domain (AF-1). Required with NCOA1 to control energy balance between white and brown adipose tissues.<ref>PMID:9430642</ref>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Guo, H]]	+	[[Category: Guo H]]
-	[[Category: Hillertz, P]]	+	[[Category: Hillertz P]]
-	[[Category: Xue, Y]]	+	[[Category: Xue Y]]
-	~~[[Category: Dna binding protein]]~~	+
-	~~[[Category: Fragment screen]]~~	+
-	~~[[Category: Rorg ligand]]~~	+
-	~~[[Category: Simultaneous binding]]~~	+
-	~~[[Category: Structure-based design~~]]	+

OCA at 06:38, 13 May 2020

2020-05-13T06:38:02Z

←Older revision		Revision as of 06:38, 13 May 2020
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	==Ligand complex of RORg LBD==		==Ligand complex of RORg LBD==
-	<StructureSection load='5g43' size='340' side='right' caption='[[5g43]], [[Resolution\|resolution]] 2.58Å' scene=''>	+	<StructureSection load='5g43' size='340' side='right'caption='[[5g43]], [[Resolution\|resolution]] 2.58Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5g43]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5G43 OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5G43 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5g43]] 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=5G43 OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5G43 FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5IM:2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE'>5IM</scene></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=5IM:2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE'>5IM</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5g42\|5g42]], [[5g44\|5g44]], [[5g45\|5g45]], [[5g46\|5g46]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5g42\|5g42]], [[5g44\|5g44]], [[5g45\|5g45]], [[5g46\|5g46]]</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=5g43 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5g43 OCA], [http://pdbe.org/5g43 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5g43 RCSB], [http://www.ebi.ac.uk/pdbsum/5g43 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5g43 ProSAT]</span></td></tr>	+	<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://proteopedia.org/fgij/fg.htm?mol=5g43 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5g43 OCA], [http://pdbe.org/5g43 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5g43 RCSB], [http://www.ebi.ac.uk/pdbsum/5g43 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5g43 ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
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	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
		+	[[Category: Large Structures]]
	[[Category: Guo, H]]		[[Category: Guo, H]]
	[[Category: Hillertz, P]]		[[Category: Hillertz, P]]

OCA at 04:01, 4 August 2016

2016-08-04T04:01:18Z

←Older revision		Revision as of 04:01, 4 August 2016
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-	'''Unreleased structure'''

-	~~The entry~~ 5g43 is ~~ON HOLD until Paper~~ Publication	+	==Ligand complex of RORg LBD==
		+	<StructureSection load='5g43' size='340' side='right' caption='[[5g43]], [[Resolution\|resolution]] 2.58Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5g43]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5G43 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5G43 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=5IM:2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE'>5IM</scene></td></tr>
		+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[5g42\|5g42]], [[5g44\|5g44]], [[5g45\|5g45]], [[5g46\|5g46]]</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=5g43 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5g43 OCA], [http://pdbe.org/5g43 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5g43 RCSB], [http://www.ebi.ac.uk/pdbsum/5g43 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5g43 ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/RORG_HUMAN RORG_HUMAN]] Possible nuclear receptor for hydroxycholesterols, the binding of which strongly promotes coactivators recruitment. Essential for thymopoiesis and the development of several secondary lymphoid tissues, including lymph nodes. Involved in lineage specification of uncommitted CD4(+) T-helper cells into Th17 cells. Regulate the expression of several components of the circadian clock.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The retinoic-acid-related orphan receptor gamma t (RORgammat), as a master regulator of Th17 cell pathology, has become an attractive target for small-molecule drug discovery for the treatment of Th17-cell-related autoimmune diseases. A crystallographic fragment screening was carried out for RORgammat using the ligand binding domain. An overall hit rate of 5.5 % was obtained by screening 384 compounds in 96 cocktails. Five distinct hotspots were identified, and four regions of anchoring polar interactions were observed. In addition, significant induced fit was found for the binding of several fragments. Strikingly, a simultaneous binding of three fragments was revealed which presents interesting features including pi-pi stacking, multiple hydrogen bonds to the protein, and significant induced fit. Overall, the results offer a complete mapping of the ligand binding pocket and provide valuable inspiration in structure-based design for RORgammat lead generation and optimization. The crystallographic screening also resulted in fragment hits that bind at the surface away from the ligand binding pocket. This surface site is near the plausible dimer interface by analogy with other nuclear receptor systems, which can provide initial hints to explore alternative ways to modulate RORgammat through protein-protein interactions.

-	~~Authors~~: ~~Xue~~, Y., Guo, H., Hillertz, P.	+	Fragment Screening of RORgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.,Xue Y, Guo H, Hillertz P ChemMedChem. 2016 Jul 19. doi: 10.1002/cmdc.201600242. PMID:27432277<ref>PMID:27432277</ref>

-	~~Description: Ligand complex~~ of ~~RORg LBD~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 5g43" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Guo, H]]
	[[Category: Hillertz, P]]		[[Category: Hillertz, P]]
	[[Category: Xue, Y]]		[[Category: Xue, Y]]
-	[[Category: ~~Guo, H~~]]	+	[[Category: Dna binding protein]]
		+	[[Category: Fragment screen]]
		+	[[Category: Rorg ligand]]
		+	[[Category: Simultaneous binding]]
		+	[[Category: Structure-based design]]

OCA at 11:38, 1 June 2016

2016-06-01T11:38:29Z

←Older revision		Revision as of 11:38, 1 June 2016
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 5g43 is ON HOLD	+	The entry 5g43 is ON HOLD until Paper Publication

	Authors: Xue, Y., Guo, H., Hillertz, P.		Authors: Xue, Y., Guo, H., Hillertz, P.

OCA: Protected "5g43" [edit=sysop:move=sysop]

2016-05-15T13:27:52Z

Protected "5g43" [edit=sysop:move=sysop]

←Older revision

Revision as of 13:27, 15 May 2016

OCA: New page: '''Unreleased structure''' The entry 5g43 is ON HOLD Authors: Xue, Y., Guo, H., Hillertz, P. Description: Ligand complex of RORg LBD Category: Unreleased Structures [[Category: Hil...

2016-05-15T13:27:51Z

New page: '''Unreleased structure''' The entry 5g43 is ON HOLD Authors: Xue, Y., Guo, H., Hillertz, P. Description: Ligand complex of RORg LBD Category: Unreleased Structures [[Category: Hil...

New page

'''Unreleased structure'''

The entry 5g43 is ON HOLD

Authors: Xue, Y., Guo, H., Hillertz, P.

Description: Ligand complex of RORg LBD
[[Category: Unreleased Structures]]
[[Category: Hillertz, P]]
[[Category: Xue, Y]]
[[Category: Guo, H]]