6z6a - Revision history

OCA at 13:42, 24 January 2024

OCA — Wed, 24 Jan 2024 13:42:43 GMT

←Older revision		Revision as of 13:42, 24 January 2024
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	==Keap1 macrocycle complex==		==Keap1 macrocycle complex==
-	<StructureSection load='6z6a' size='340' side='right'caption='[[6z6a]]' scene=''>	+	<StructureSection load='6z6a' size='340' side='right'caption='[[6z6a]], [[Resolution\|resolution]] 2.37Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6Z6A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6Z6A FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6z6a]] 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=6Z6A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6Z6A FirstGlance]. <br>
-	</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=6z6a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6z6a OCA], [https://pdbe.org/6z6a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6z6a RCSB], [https://www.ebi.ac.uk/pdbsum/6z6a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6z6a ProSAT]</span></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]] 2.37Å</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=NA:SODIUM+ION'>NA</scene>, <scene name='pdbligand=Q9E:(5S,8R)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-N,N-dimethyl-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxamide'>Q9E</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=6z6a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6z6a OCA], [https://pdbe.org/6z6a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6z6a RCSB], [https://www.ebi.ac.uk/pdbsum/6z6a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6z6a ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/KEAP1_HUMAN KEAP1_HUMAN]
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Lead generation for difficult-to-drug targets that have large, featureless, and highly lipophilic or highly polar and/or flexible binding sites is highly challenging. Here, we describe how cores of macrocyclic natural products can serve as a high-quality in silico screening library that provides leads for difficult-to-drug targets. Two iterative rounds of docking of a carefully selected set of natural-product-derived cores led to the discovery of an uncharged macrocyclic inhibitor of the Keap1-Nrf2 protein-protein interaction, a particularly challenging target due to its highly polar binding site. The inhibitor displays cellular efficacy and is well-positioned for further optimization based on the structure of its complex with Keap1 and synthetic access. We believe that our work will spur interest in using macrocyclic cores for in silico-based lead generation and also inspire the design of future macrocycle screening collections.
		+
		+	Mining Natural Products for Macrocycles to Drug Difficult Targets.,Begnini F, Poongavanam V, Over B, Castaldo M, Geschwindner S, Johansson P, Tyagi M, Tyrchan C, Wissler L, Sjo P, Schiesser S, Kihlberg J J Med Chem. 2020 Dec 18. doi: 10.1021/acs.jmedchem.0c01569. PMID:33337880<ref>PMID:33337880</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6z6a" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Kelch-like protein 3D structures\|Kelch-like protein 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
	[[Category: Johansson P]]		[[Category: Johansson P]]

OCA at 10:05, 17 February 2021

OCA — Wed, 17 Feb 2021 10:05:00 GMT

←Older revision		Revision as of 10:05, 17 February 2021
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	<StructureSection load='6z6a' size='340' side='right'caption='[[6z6a]]' scene=''>		<StructureSection load='6z6a' size='340' side='right'caption='[[6z6a]]' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6Z6A OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=6Z6A FirstGlance]. <br>	+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6Z6A OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6Z6A FirstGlance]. <br>
-	</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=6z6a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6z6a OCA], [~~http~~://pdbe.org/6z6a PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6z6a RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6z6a PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6z6a ProSAT]</span></td></tr>	+	</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=6z6a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6z6a OCA], [https://pdbe.org/6z6a PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6z6a RCSB], [https://www.ebi.ac.uk/pdbsum/6z6a PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6z6a ProSAT]</span></td></tr>
	</table>		</table>
	__TOC__		__TOC__

OCA at 06:45, 30 December 2020

OCA — Wed, 30 Dec 2020 06:45:48 GMT

←Older revision		Revision as of 06:45, 30 December 2020
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-	'''Unreleased structure'''

-	~~The entry~~ 6z6a ~~is ON HOLD until Paper Publication~~	+	==Keap1 macrocycle complex==
-		+	<StructureSection load='6z6a' size='340' side='right'caption='[[6z6a]]' scene=''>
-	~~Authors~~: ~~Johansson~~, P.	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6Z6A OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=6Z6A FirstGlance]. <br>
-	~~Description: Keap1 macrocycle complex~~	+	</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=6z6a FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6z6a OCA], [http://pdbe.org/6z6a PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6z6a RCSB], [http://www.ebi.ac.uk/pdbsum/6z6a PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6z6a ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
-	[[Category: Johansson, P]]	+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Johansson P]]

OCA at 07:46, 22 July 2020

OCA — Wed, 22 Jul 2020 07:46:20 GMT

←Older revision		Revision as of 07:46, 22 July 2020
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6z6a is ON HOLD	+	The entry 6z6a is ON HOLD until Paper Publication

	Authors: Johansson, P.		Authors: Johansson, P.

OCA: Protected "6z6a" [edit=sysop:move=sysop]

OCA — Wed, 03 Jun 2020 05:21:56 GMT

Protected "6z6a" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:21, 3 June 2020

OCA: New page: '''Unreleased structure''' The entry 6z6a is ON HOLD Authors: Johansson, P. Description: Keap1 macrocycle complex Category: Unreleased Structures Category: Johansson, P

OCA — Wed, 03 Jun 2020 05:21:55 GMT

New page: '''Unreleased structure''' The entry 6z6a is ON HOLD Authors: Johansson, P. Description: Keap1 macrocycle complex Category: Unreleased Structures Category: Johansson, P

New page

'''Unreleased structure'''

The entry 6z6a is ON HOLD

Authors: Johansson, P.

Description: Keap1 macrocycle complex
[[Category: Unreleased Structures]]
[[Category: Johansson, P]]