6nad - Revision history

OCA at 14:47, 13 March 2024

2024-03-13T14:47:07Z

←Older revision		Revision as of 14:47, 13 March 2024
Line 3:		Line 3:
	<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution\|resolution]] 2.90Å' scene=''>		<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution\|resolution]] 2.90Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6nad]] 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=6NAD OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6NAD FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6nad]] 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=6NAD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6NAD FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</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]] 2.9019709Å</td></tr>
-	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">RORC, NR1F3, RORG, RZRG ([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=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</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=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [~~http~~://pdbe.org/6nad PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6nad PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad 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=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [https://pdbe.org/6nad PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [https://www.ebi.ac.uk/pdbsum/6nad PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad ProSAT]</span></td></tr>
	</table>		</table>
	== 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/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 ==~~	+
-	We have previously reported the syntheses of a series of 3,6-disubstituted quinolines as modulators of the retinoic acid receptor-related orphan receptor gamma t (RORgammat). These molecules are potent binders but are high molecular weight and they exhibited poor solubility at pH 2 and pH 7. This manuscript details our efforts at improving physical chemical properties for this series of compounds by increasing the diversity at the 3-position (i.e. introducing heteroatoms and lowering the molecular weight). These efforts have led to molecules which are potent binders with improved solubility.	+
-		+
-	3-Substituted Quinolines as RORgammat Inverse Agonists.,Tanis VM, Venkatesan H, Cummings MD, Albers M, Kent Barbay J, Herman K, Kummer DA, Milligan C, Nelen MI, Nishimura R, Schlueter T, Scott B, Spurlino J, Wolin R, Woods C, Xue X, Edwards JP, Fourie AM, Leonard K Bioorg Med Chem Lett. 2019 Jun 15;29(12):1463-1470. doi:, 10.1016/j.bmcl.2019.04.021. Epub 2019 Apr 12. PMID:31010722<ref>PMID:31010722</ref>	+
-		+
-	~~From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>~~	+
-	~~</div>~~	+
-	~~<div class="pdbe-citations 6nad" style="background-color:#fffaf0;"></div>~~	+
-	~~== References ==~~	+
-	~~<references/>~~	+
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
-	[[Category: ~~Human~~]]	+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Milligan, C]]	+	[[Category: Milligan C]]
-	[[Category: Spurlino, J]]	+	[[Category: Spurlino J]]
-	~~[[Category: Nuclear protein]]~~	+
-	~~[[Category: Nuclear receptor rorgt~~]]	+

OCA at 08:21, 21 May 2019

2019-05-21T08:21:12Z

←Older revision		Revision as of 08:21, 21 May 2019
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	<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution\|resolution]] 2.90Å' scene=''>		<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution\|resolution]] 2.90Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6nad]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NAD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NAD FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6nad]] 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=6NAD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NAD FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">RORC, NR1F3, RORG, RZRG ([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=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [http://pdbe.org/6nad PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [http://www.ebi.ac.uk/pdbsum/6nad PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad 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=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [http://pdbe.org/6nad PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [http://www.ebi.ac.uk/pdbsum/6nad PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad ProSAT]</span></td></tr>
	</table>		</table>
Line 22:		Line 23:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Milligan, C]]		[[Category: Milligan, C]]

OCA at 11:20, 10 May 2019

2019-05-10T11:20:52Z

←Older revision		Revision as of 11:20, 10 May 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6nad is ~~ON HOLD until Paper~~ Publication	+	==Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt==
		+	<StructureSection load='6nad' size='340' side='right'caption='[[6nad]], [[Resolution\|resolution]] 2.90Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6nad]] is a 2 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6NAD OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6NAD FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=KHY:(S)-(4-chloro-2-methoxy-3-{[4-(trifluoromethyl)piperidin-1-yl]methyl}quinolin-6-yl)(1,2-dimethyl-1H-imidazol-5-yl)[2-(trifluoromethyl)pyridin-4-yl]methanol'>KHY</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=6nad FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6nad OCA], [http://pdbe.org/6nad PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6nad RCSB], [http://www.ebi.ac.uk/pdbsum/6nad PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6nad 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 ==
		+	We have previously reported the syntheses of a series of 3,6-disubstituted quinolines as modulators of the retinoic acid receptor-related orphan receptor gamma t (RORgammat). These molecules are potent binders but are high molecular weight and they exhibited poor solubility at pH 2 and pH 7. This manuscript details our efforts at improving physical chemical properties for this series of compounds by increasing the diversity at the 3-position (i.e. introducing heteroatoms and lowering the molecular weight). These efforts have led to molecules which are potent binders with improved solubility.

-	~~Authors: Spurlino~~, J., Milligan, C.	+	3-Substituted Quinolines as RORgammat Inverse Agonists.,Tanis VM, Venkatesan H, Cummings MD, Albers M, Kent Barbay J, Herman K, Kummer DA, Milligan C, Nelen MI, Nishimura R, Schlueter T, Scott B, Spurlino J, Wolin R, Woods C, Xue X, Edwards JP, Fourie AM, Leonard K Bioorg Med Chem Lett. 2019 Jun 15;29(12):1463-1470. doi:, 10.1016/j.bmcl.2019.04.021. Epub 2019 Apr 12. PMID:31010722<ref>PMID:31010722</ref>

-	~~Description: Identification and biological evaluation~~ of ~~tertiary ALCOHOL-based inverse agonists~~ of ~~RORgt~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 6nad" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Milligan, C]]		[[Category: Milligan, C]]
	[[Category: Spurlino, J]]		[[Category: Spurlino, J]]
		+	[[Category: Nuclear protein]]
		+	[[Category: Nuclear receptor rorgt]]

OCA at 06:27, 30 January 2019

2019-01-30T06:27:55Z

←Older revision		Revision as of 06:27, 30 January 2019
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6nad is ON HOLD	+	The entry 6nad is ON HOLD until Paper Publication

	Authors: Spurlino, J., Milligan, C.		Authors: Spurlino, J., Milligan, C.

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

2018-12-12T05:25:02Z

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

←Older revision

Revision as of 05:25, 12 December 2018

OCA: New page: '''Unreleased structure''' The entry 6nad is ON HOLD Authors: Spurlino, J., Milligan, C. Description: Identification and biological evaluation of tertiary ALCOHOL-based inverse agonist...

2018-12-12T05:25:01Z

New page: '''Unreleased structure''' The entry 6nad is ON HOLD Authors: Spurlino, J., Milligan, C. Description: Identification and biological evaluation of tertiary ALCOHOL-based inverse agonist...

New page

'''Unreleased structure'''

The entry 6nad is ON HOLD

Authors: Spurlino, J., Milligan, C.

Description: Identification and biological evaluation of tertiary ALCOHOL-based inverse agonists of RORgt
[[Category: Unreleased Structures]]
[[Category: Milligan, C]]
[[Category: Spurlino, J]]