6x4k - Revision history

OCA at 14:42, 18 October 2023

OCA — Wed, 18 Oct 2023 14:42:18 GMT

←Older revision		Revision as of 14:42, 18 October 2023
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	<StructureSection load='6x4k' size='340' side='right'caption='[[6x4k]], [[Resolution\|resolution]] 2.10Å' scene=''>		<StructureSection load='6x4k' size='340' side='right'caption='[[6x4k]], [[Resolution\|resolution]] 2.10Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6x4k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6X4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6X4K FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6x4k]] 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=6X4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6X4K FirstGlance]. <br>
-	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ANP:PHOSPHOAMINOPHOSPHONIC+ACID-ADENYLATE+ESTER'>ANP</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=UOP:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide'>UOP</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]] 2.1Å</td></tr>
-	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Pantothenate_kinase Pantothenate kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.33 2.7.1.33] </span></td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ANP:PHOSPHOAMINOPHOSPHONIC+ACID-ADENYLATE+ESTER'>ANP</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=UOP:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide'>UOP</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=6x4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6x4k OCA], [https://pdbe.org/6x4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6x4k RCSB], [https://www.ebi.ac.uk/pdbsum/6x4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6x4k 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=6x4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6x4k OCA], [https://pdbe.org/6x4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6x4k RCSB], [https://www.ebi.ac.uk/pdbsum/6x4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6x4k ProSAT]</span></td></tr>
	</table>		</table>
	== Function ==		== Function ==
-	[[https://www.uniprot.org/uniprot/PANK3_HUMAN PANK3_HUMAN]] Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).	+	[https://www.uniprot.org/uniprot/PANK3_HUMAN PANK3_HUMAN] Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
	<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: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	~~[[Category: Pantothenate kinase]]~~	+	[[Category: White SW]]
-	[[Category: White~~, S W~~]]	+	[[Category: Yun M]]
-	[[Category: Yun, M]]	+
-	~~[[Category: Complex]]~~	+
-	~~[[Category: Pank]]~~	+
-	~~[[Category: Substrate]]~~	+
-	~~[[Category: Transferase~~]]	+

OCA at 09:59, 8 December 2021

OCA — Wed, 08 Dec 2021 09:59:55 GMT

←Older revision		Revision as of 09:59, 8 December 2021
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	==PANK3 complex structure with compound PZ-2890==		==PANK3 complex structure with compound PZ-2890==
-	<StructureSection load='6x4k' size='340' side='right'caption='[[6x4k]]' scene=''>	+	<StructureSection load='6x4k' size='340' side='right'caption='[[6x4k]], [[Resolution\|resolution]] 2.10Å' 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=6X4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6X4K FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6x4k]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6X4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6X4K 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=6x4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6x4k OCA], [https://pdbe.org/6x4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6x4k RCSB], [https://www.ebi.ac.uk/pdbsum/6x4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6x4k ProSAT]</span></td></tr>	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ANP:PHOSPHOAMINOPHOSPHONIC+ACID-ADENYLATE+ESTER'>ANP</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=UOP:4-(6-cyanopyridazin-3-yl)-N-[4-(propan-2-yl)phenyl]-3,4-dihydropyrazine-1(2H)-carboxamide'>UOP</scene></td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Pantothenate_kinase Pantothenate kinase], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.1.33 2.7.1.33] </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=6x4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6x4k OCA], [https://pdbe.org/6x4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6x4k RCSB], [https://www.ebi.ac.uk/pdbsum/6x4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6x4k ProSAT]</span></td></tr>
	</table>		</table>
		+	== Function ==
		+	[[https://www.uniprot.org/uniprot/PANK3_HUMAN PANK3_HUMAN]] Plays a role in the physiological regulation of the intracellular CoA concentration (By similarity).
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	Pantothenate kinase (PANK) is the critical regulator of intracellular levels of coenzyme A and has emerged as an attractive target for treating neurological and metabolic disorders. This report describes the optimization, synthesis, and full structure-activity relationships of a new chemical series of pantothenate competitive PANK inhibitors. Potent drug-like molecules were obtained by optimizing a high throughput screening hit, using lipophilic ligand efficiency (LipE) derived from human PANK3 IC50 values to guide ligand development. X-ray crystal structures of PANK3 with index inhibitors from the optimization were determined to rationalize the emerging structure activity relationships. The analysis revealed a key bidentate hydrogen bonding interaction between pyridazine and R306' as a major contributor to the LipE gain observed in the optimization. A tractable series of PANK3 modulators with nanomolar potency, excellent LipE values, desirable physicochemical properties, and a well-defined structural binding mode was produced from this study.
		+
		+	LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators.,Sharma LK, Yun MK, Subramanian C, Tangallapally R, Jackowski S, Rock CO, White SW, Lee RE Bioorg Med Chem. 2021 Nov 12;52:116504. doi: 10.1016/j.bmc.2021.116504. PMID:34814071<ref>PMID:34814071</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6x4k" style="background-color:#fffaf0;"></div>
		+
		+	==See Also==
		+	*[[Pantothenate kinase 3D structures\|Pantothenate kinase 3D structures]]
		+	== References ==
		+	<references/>
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: White SW]]	+	[[Category: Pantothenate kinase]]
-	[[Category: Yun M]]	+	[[Category: White, S W]]
		+	[[Category: Yun, M]]
		+	[[Category: Complex]]
		+	[[Category: Pank]]
		+	[[Category: Substrate]]
		+	[[Category: Transferase]]

OCA at 12:32, 24 November 2021

OCA — Wed, 24 Nov 2021 12:32:46 GMT

←Older revision		Revision as of 12:32, 24 November 2021
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-	'''Unreleased structure'''

-	~~The entry~~ 6x4k ~~is ON HOLD until Paper Publication~~	+	==PANK3 complex structure with compound PZ-2890==
-		+	<StructureSection load='6x4k' size='340' side='right'caption='[[6x4k]]' scene=''>
-	~~Authors~~:	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6X4K OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6X4K FirstGlance]. <br>
-	~~Description~~:	+	</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=6x4k FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6x4k OCA], [https://pdbe.org/6x4k PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6x4k RCSB], [https://www.ebi.ac.uk/pdbsum/6x4k PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6x4k ProSAT]</span></td></tr>
-	[[Category: ~~Unreleased~~ Structures]]	+	</table>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: White SW]]
		+	[[Category: Yun M]]

OCA at 04:54, 10 June 2020

OCA — Wed, 10 Jun 2020 04:54:50 GMT

←Older revision		Revision as of 04:54, 10 June 2020
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 6x4k is ON HOLD	+	The entry 6x4k is ON HOLD until Paper Publication

	Authors:		Authors:

OCA: Protected "6x4k" [edit=sysop:move=sysop]

OCA — Wed, 03 Jun 2020 05:11:55 GMT

Protected "6x4k" [edit=sysop:move=sysop]

←Older revision

Revision as of 05:11, 3 June 2020

OCA: New page: '''Unreleased structure''' The entry 6x4k is ON HOLD Authors: Description: Category: Unreleased Structures

OCA — Wed, 03 Jun 2020 05:11:54 GMT

New page: '''Unreleased structure''' The entry 6x4k is ON HOLD Authors: Description: Category: Unreleased Structures

New page

'''Unreleased structure'''

The entry 6x4k is ON HOLD

Authors:

Description:
[[Category: Unreleased Structures]]