8ivr - Revision history

OCA at 19:54, 29 May 2024

OCA — Wed, 29 May 2024 19:54:57 GMT

←Older revision		Revision as of 19:54, 29 May 2024
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	== Structural highlights ==		== Structural highlights ==
	<table><tr><td colspan='2'>[[8ivr]] 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=8IVR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8IVR FirstGlance]. <br>		<table><tr><td colspan='2'>[[8ivr]] 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=8IVR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8IVR FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SIU:(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic+acid'>SIU</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]] 1.5Å</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SIU:(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic+acid'>SIU</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=8ivr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8ivr OCA], [https://pdbe.org/8ivr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8ivr RCSB], [https://www.ebi.ac.uk/pdbsum/8ivr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8ivr 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=8ivr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8ivr OCA], [https://pdbe.org/8ivr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8ivr RCSB], [https://www.ebi.ac.uk/pdbsum/8ivr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8ivr ProSAT]</span></td></tr>
	</table>		</table>

OCA at 08:21, 14 June 2023

OCA — Wed, 14 Jun 2023 08:21:14 GMT

←Older revision		Revision as of 08:21, 14 June 2023
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-	'''Unreleased structure'''

-	~~The entry~~ 8ivr is ~~ON HOLD until Paper~~ Publication	+	==Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease==
		+	<StructureSection load='8ivr' size='340' side='right'caption='[[8ivr]], [[Resolution\|resolution]] 1.50Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[8ivr]] 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=8IVR OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=8IVR FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=SIU:(2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic+acid'>SIU</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=8ivr FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=8ivr OCA], [https://pdbe.org/8ivr PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=8ivr RCSB], [https://www.ebi.ac.uk/pdbsum/8ivr PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=8ivr ProSAT]</span></td></tr>
		+	</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/KEAP1_HUMAN KEAP1_HUMAN]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Oxidative stress is one of the causes of progression of chronic kidney disease (CKD). Activation of the antioxidant protein regulator Nrf2 by inhibition of the Keap1-Nrf2 protein-protein interaction (PPI) is of interest as a potential treatment for CKD. We report the identification of the novel and weak PPI inhibitor 7 with good physical properties by a high throughput screening (HTS) campaign, followed by structural and computational analysis. The installation of only methyl and fluorine groups successfully provided the lead compound 25, which showed more than 400-fold stronger activity. Furthermore, these dramatic substituent effects can be explained by the analysis of using isothermal titration calorimetry (ITC). Thus, the resulting 25, which exhibited high oral absorption and durability, would be a CKD therapeutic agent because of the dose-dependent manner for up-regulation of the antioxidant protein heme oxigenase-1 (HO-1) in rat kidneys.

-	~~Authors~~:	+	Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.,Otake K, Ubukata M, Nagahashi N, Ogawa N, Hantani Y, Hantani R, Adachi T, Nomura A, Yamaguchi K, Maekawa M, Mamada H, Motomura T, Sato M, Harada K ACS Med Chem Lett. 2023 Apr 7;14(5):658-665. doi: 10.1021/acsmedchemlett.3c00067. , eCollection 2023 May 11. PMID:37197451<ref>PMID:37197451</ref>

-	~~Description~~:	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
		+	<div class="pdbe-citations 8ivr" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Homo sapiens]]
		+	[[Category: Large Structures]]
		+	[[Category: Adachi T]]
		+	[[Category: Nomura A]]
		+	[[Category: Yamaguchi K]]

OCA at 05:28, 18 May 2023

OCA — Thu, 18 May 2023 05:28:15 GMT

←Older revision		Revision as of 05:28, 18 May 2023
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 8ivr is ON HOLD	+	The entry 8ivr is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "8ivr" [edit=sysop:move=sysop]

OCA — Fri, 07 Apr 2023 05:04:48 GMT

Protected "8ivr" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:04, 7 April 2023

OCA: New page: '''Unreleased structure''' The entry 8ivr is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Fri, 07 Apr 2023 05:04:47 GMT

New page: '''Unreleased structure''' The entry 8ivr is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 8ivr is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]