6eb2 - Revision history

OCA at 06:22, 11 October 2023

OCA — Wed, 11 Oct 2023 06:22:15 GMT

←Older revision		Revision as of 06:22, 11 October 2023
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	<StructureSection load='6eb2' size='340' side='right'caption='[[6eb2]], [[Resolution\|resolution]] 2.49Å' scene=''>		<StructureSection load='6eb2' size='340' side='right'caption='[[6eb2]], [[Resolution\|resolution]] 2.49Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6eb2]] is a 1 chain structure with sequence from [~~http~~://en.wikipedia.org/wiki/~~9hiv1 9hiv1~~]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EB2 OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6EB2 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6eb2]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human_immunodeficiency_virus_1 Human immunodeficiency virus 1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EB2 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6EB2 FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat">~~<scene name='pdbligand=J3P:(2S)~~-[~~1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl~~]~~(tert-butoxy)acetic+acid'>J3P</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]] 2.493Å</td></tr>
-	<tr id='~~NonStdRes~~'><td class="sblockLbl"><b>[[~~Non-Standard_Residue~~\|~~NonStd Res~~:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene><~~/td></tr>~~	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene>, <scene name='pdbligand=J3P:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic+acid'>J3P</scene></td></tr>
-	~~<tr id~~='~~gene'><td class~~=~~"sblockLbl"><b>[[Gene\|Gene~~:]~~]</b~~></td>~~<td class="sblockDat">pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 9HIV1])~~</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=6eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6eb2 OCA], [https://pdbe.org/6eb2 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6eb2 RCSB], [https://www.ebi.ac.uk/pdbsum/6eb2 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6eb2 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=6eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6eb2 OCA], [~~http~~://pdbe.org/6eb2 PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6eb2 RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6eb2 PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6eb2 ProSAT]</span></td></tr>	+
	</table>		</table>
		+	== Function ==
		+	[https://www.uniprot.org/uniprot/F2WR52_9HIV1 F2WR52_9HIV1]
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
	== Publication Abstract from PubMed ==		== Publication Abstract from PubMed ==
Line 25:		Line 26:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Human immunodeficiency virus 1]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Kobe, M]]	+	[[Category: Kobe M]]
-	[[Category: Kvaratskhelia, M]]	+	[[Category: Kvaratskhelia M]]
-	[[Category: Lindenberger~~, J J]]~~	+	[[Category: Lindenberger JJ]]
-	~~[[Category: Allosteric]]~~	+
-	~~[[Category: Hiv]]~~	+
-	~~[[Category: Inhibitor]]~~	+
-	~~[[Category: Integrase]]~~	+
-	~~[[Category: Transferase-transferase inhibitor complex~~]]	+

OCA at 10:30, 18 December 2019

OCA — Wed, 18 Dec 2019 10:30:41 GMT

←Older revision		Revision as of 10:30, 18 December 2019
Line 1:		Line 1:

	==HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid==		==HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid==
-	<StructureSection load='6eb2' size='340' side='right' caption='[[6eb2]], [[Resolution\|resolution]] 2.49Å' scene=''>	+	<StructureSection load='6eb2' size='340' side='right'caption='[[6eb2]], [[Resolution\|resolution]] 2.49Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6eb2]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EB2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6EB2 FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6eb2]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/9hiv1 9hiv1]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EB2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6EB2 FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=J3P:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic+acid'>J3P</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=J3P:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic+acid'>J3P</scene></td></tr>
	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene></td></tr>		<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</scene></td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">pol ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=11676 9HIV1])</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=6eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6eb2 OCA], [http://pdbe.org/6eb2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6eb2 RCSB], [http://www.ebi.ac.uk/pdbsum/6eb2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6eb2 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=6eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6eb2 OCA], [http://pdbe.org/6eb2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6eb2 RCSB], [http://www.ebi.ac.uk/pdbsum/6eb2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6eb2 ProSAT]</span></td></tr>
	</table>		</table>
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	</div>		</div>
	<div class="pdbe-citations 6eb2" style="background-color:#fffaf0;"></div>		<div class="pdbe-citations 6eb2" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Retroviral integrase 3D structures\|Retroviral integrase 3D structures]]
	== References ==		== References ==
	<references/>		<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Kobe, M]]		[[Category: Kobe, M]]
	[[Category: Kvaratskhelia, M]]		[[Category: Kvaratskhelia, M]]

OCA at 07:27, 6 March 2019

OCA — Wed, 06 Mar 2019 07:27:21 GMT

←Older revision		Revision as of 07:27, 6 March 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 6eb2 ~~is ON HOLD~~ ~~until Paper~~ Publication	+	==HIV-1 Integrase Catalytic Core Domain Complexed with Allosteric Inhibitor (2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic acid==
		+	<StructureSection load='6eb2' size='340' side='right' caption='[[6eb2]], [[Resolution\|resolution]] 2.49Å' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[6eb2]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6EB2 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6EB2 FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=J3P:(2S)-[1-(1-benzyl-1H-pyrazol-4-yl)-3-(3,4-dihydro-2H-1-benzopyran-6-yl)isoquinolin-4-yl](tert-butoxy)acetic+acid'>J3P</scene></td></tr>
		+	<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=CAF:S-DIMETHYLARSINOYL-CYSTEINE'>CAF</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=6eb2 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6eb2 OCA], [http://pdbe.org/6eb2 PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6eb2 RCSB], [http://www.ebi.ac.uk/pdbsum/6eb2 PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6eb2 ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Allosteric HIV-1 integrase inhibitors (ALLINIs) are a new class of potential antiretroviral therapies with a unique mechanism of action and drug resistance profile. To further extend this class of inhibitors via a scaffold hopping approach, we have synthesized a series of analogues possessing an isoquinoline ring system. Lead compound 6l binds in the v-shaped pocket at the IN dimer interface and is highly selective for promoting higher-order multimerization of inactive IN over inhibiting IN-LEDGF/p75 binding. Importantly, 6l potently inhibited HIV-1NL4-3 (A128T IN), which confers marked resistance to archetypal quinoline-based ALLINIs. Thermal degradation studies indicated that at elevated temperatures the acetic acid side chain of specific isoquinoline derivatives undergo decarboxylation reactions. This reactivity has implications for the synthesis of various ALLINI analogues.

-	~~Authors~~:	+	An Isoquinoline Scaffold as a Novel Class of Allosteric HIV-1 Integrase Inhibitors.,Wilson TA, Koneru PC, Rebensburg SV, Lindenberger JJ, Kobe MJ, Cockroft NT, Adu-Ampratwum D, Larue RC, Kvaratskhelia M, Fuchs JR ACS Med Chem Lett. 2019 Jan 30;10(2):215-220. doi:, 10.1021/acsmedchemlett.8b00633. eCollection 2019 Feb 14. PMID:30783506<ref>PMID:30783506</ref>

-	~~Description~~:	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased Structures~~]]	+	</div>
		+	<div class="pdbe-citations 6eb2" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Kobe, M]]
		+	[[Category: Kvaratskhelia, M]]
		+	[[Category: Lindenberger, J J]]
		+	[[Category: Allosteric]]
		+	[[Category: Hiv]]
		+	[[Category: Inhibitor]]
		+	[[Category: Integrase]]
		+	[[Category: Transferase-transferase inhibitor complex]]

OCA at 04:41, 22 August 2018

OCA — Wed, 22 Aug 2018 04:41:59 GMT

←Older revision		Revision as of 04:41, 22 August 2018
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6eb2 is ON HOLD	+	The entry 6eb2 is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "6eb2" [edit=sysop:move=sysop]

OCA — Wed, 15 Aug 2018 14:48:32 GMT

Protected "6eb2" [edit=sysop:move=sysop]

←Older revision

Revision as of 14:48, 15 August 2018

OCA: New page: '''Unreleased structure''' The entry 6eb2 is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Wed, 15 Aug 2018 14:48:30 GMT

New page: '''Unreleased structure''' The entry 6eb2 is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 6eb2 is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]