6fiw - Revision history

OCA at 12:28, 9 May 2024

2024-05-09T12:28:53Z

←Older revision		Revision as of 12:28, 9 May 2024
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	==Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate==		==Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate==
-	<StructureSection load='6fiw' size='340' side='right' caption='[[6fiw]], [[Resolution\|resolution]] 2.20Å' scene=''>	+	<StructureSection load='6fiw' size='340' side='right'caption='[[6fiw]], [[Resolution\|resolution]] 2.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6fiw]] is a 1 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=6FIW OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=6FIW FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6fiw]] 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=6FIW OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=6FIW FirstGlance]. <br>
-	</td></tr><tr id='~~ligand~~'><td class="sblockLbl"><b>[[~~Ligand~~\|~~Ligands~~:]]</b></td><td class="sblockDat"~~><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</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]] 2.2Å</td></tr>
-	~~<tr~~ id~~='related'><td class~~="~~sblockLbl~~">~~<b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4h4b\|4h4b]]~~, [[~~5cr7~~\|~~5cr7]], [[5cqz\|5cqz]], [[6fir\|6fir]], [[6fis\|6fis]], [[6fiu\|6fiu]], [[2j2c\|2j2c~~]]</td></tr>	+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	<tr id='~~gene~~'><td class="sblockLbl"><b>[[~~Gene~~\|~~Gene~~:]]</b></td><td class="sblockDat">~~NT5C2, NT5B, NT5CP, PNT5 ([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'>[https://proteopedia.org/fgij/fg.htm?mol=6fiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6fiw OCA], [https://pdbe.org/6fiw PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=6fiw RCSB], [https://www.ebi.ac.uk/pdbsum/6fiw PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=6fiw ProSAT]</span></td></tr>
-	<~~tr id~~='~~activity'><td class~~=~~"sblockLbl"><b>Activity~~:~~</b~~></td><~~td class~~=~~"sblockDat"><span class~~=~~'plainlinks~~'>~~[http://en.wikipedia.org/wiki/5'-nucleotidase 5'-nucleotidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.5 3.1.3.5]~~ </~~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=6fiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6fiw OCA], [~~http~~://pdbe.org/6fiw PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=6fiw RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/6fiw PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=6fiw ProSAT]</span></td></tr>	+
	</table>		</table>
	== Disease ==		== Disease ==
-	[~~[http~~://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN]] Autosomal recessive spastic paraplegia type 45. The disease is caused by mutations affecting the gene represented in this entry.<ref>PMID:24482476</ref>	+	[https://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN] Autosomal recessive spastic paraplegia type 45. The disease is caused by mutations affecting the gene represented in this entry.<ref>PMID:24482476</ref>
	== Function ==		== Function ==
-	[~~[http~~://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN]] May have a critical role in the maintenance of a constant composition of intracellular purine/pyrimidine nucleotides in cooperation with other nucleotidases. Preferentially hydrolyzes inosine 5'-monophosphate (IMP) and other purine nucleotides.	+	[https://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN] May have a critical role in the maintenance of a constant composition of intracellular purine/pyrimidine nucleotides in cooperation with other nucleotidases. Preferentially hydrolyzes inosine 5'-monophosphate (IMP) and other purine nucleotides.
	<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: ~~5'-nucleotidase~~]]	+	[[Category: Homo sapiens]]
-	[[Category: ~~Human~~]]	+	[[Category: Large Structures]]
-	[[Category: Aghajari, N]]	+	[[Category: Aghajari N]]
-	[[Category: Preeti, P]]	+	[[Category: Preeti P]]
-	~~[[Category: Hydrolase~~]]	+

OCA at 08:22, 6 March 2019

2019-03-06T08:22:25Z

←Older revision		Revision as of 08:22, 6 March 2019
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	==Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate==		==Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate==
-	<StructureSection load='6fiw' size='340' side='right' caption='[[6fiw]], [[Resolution\|resolution]] 2.20Å' scene=''>	+	<StructureSection load='6fiw' size='340' side='right' caption='[[6fiw]], [[Resolution\|resolution]] 2.20Å' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[6fiw]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6FIW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6FIW FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[6fiw]] is a 1 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=6FIW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6FIW FirstGlance]. <br>
	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>		</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4h4b\|4h4b]], [[5cr7\|5cr7]], [[5cqz\|5cqz]], [[6fir\|6fir]], [[6fis\|6fis]], [[6fiu\|6fiu]], [[2j2c\|2j2c]]</td></tr>		<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4h4b\|4h4b]], [[5cr7\|5cr7]], [[5cqz\|5cqz]], [[6fir\|6fir]], [[6fis\|6fis]], [[6fiu\|6fiu]], [[2j2c\|2j2c]]</td></tr>
		+	<tr id='gene'><td class="sblockLbl"><b>[[Gene\|Gene:]]</b></td><td class="sblockDat">NT5C2, NT5B, NT5CP, PNT5 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 HUMAN])</td></tr>
	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/5'-nucleotidase 5'-nucleotidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.5 3.1.3.5] </span></td></tr>		<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/5'-nucleotidase 5'-nucleotidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.5 3.1.3.5] </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=6fiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6fiw OCA], [http://pdbe.org/6fiw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6fiw RCSB], [http://www.ebi.ac.uk/pdbsum/6fiw PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6fiw 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=6fiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6fiw OCA], [http://pdbe.org/6fiw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6fiw RCSB], [http://www.ebi.ac.uk/pdbsum/6fiw PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6fiw ProSAT]</span></td></tr>
Line 13:		Line 14:
	== Function ==		== Function ==
	[[http://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN]] May have a critical role in the maintenance of a constant composition of intracellular purine/pyrimidine nucleotides in cooperation with other nucleotidases. Preferentially hydrolyzes inosine 5'-monophosphate (IMP) and other purine nucleotides.		[[http://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN]] May have a critical role in the maintenance of a constant composition of intracellular purine/pyrimidine nucleotides in cooperation with other nucleotidases. Preferentially hydrolyzes inosine 5'-monophosphate (IMP) and other purine nucleotides.
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	The development of cytosolic 5'-nucleotidase II (cN-II) inhibitors is essential to validate cN-II as a potential target for the reversion of resistance to cytotoxic nucleoside analogues. We previously reported a fragment-based approach combined with molecular modelling, herein, the selected hit-fragments were used again in another computational approach based on the Ilib-diverse (a software enabling to build virtual molecule libraries through fragment based de novo design) program to generate a focused library of potential inhibitors. A molecular scaffold related to a previously identified compound was selected and led to a novel series of compounds. Ten out of nineteen derivatives showed 50-75% inhibition on the purified recombinant protein at 200muM and among them three derivatives (12, 13 and 18) exhibited Ki in the sub-millimolar range (0.84, 2.4 and 0.58mM, respectively). Despite their only modest potency, the cN-II inhibitors showed synergistic effects when used in combination with cytotoxic purine nucleoside analogues on cancer cells. Therefore, these derivatives represent a family of non-nucleos(t)idic cN-II inhibitors with potential usefulness to overcome cancer drug resistance especially in hematological malignancies in which cN-II activity has been described as an important parameter.
		+
		+	Lead optimization and biological evaluation of fragment-based cN-II inhibitors.,Guillon R, Rahimova R, Preeti, Egron D, Rouanet S, Dumontet C, Aghajari N, Jordheim LP, Chaloin L, Peyrottes S Eur J Med Chem. 2019 Feb 14;168:28-44. doi: 10.1016/j.ejmech.2019.02.040. PMID:30798051<ref>PMID:30798051</ref>
		+
		+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
		+	</div>
		+	<div class="pdbe-citations 6fiw" style="background-color:#fffaf0;"></div>
	== References ==		== References ==
	<references/>		<references/>
Line 18:		Line 28:
	</StructureSection>		</StructureSection>
	[[Category: 5'-nucleotidase]]		[[Category: 5'-nucleotidase]]
		+	[[Category: Human]]
	[[Category: Aghajari, N]]		[[Category: Aghajari, N]]
	[[Category: Preeti, P]]		[[Category: Preeti, P]]
	[[Category: Hydrolase]]		[[Category: Hydrolase]]

OCA at 08:22, 30 January 2019

2019-01-30T08:22:57Z

←Older revision		Revision as of 08:22, 30 January 2019
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry 6fiw is ON HOLD~~	+	==Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate==
-		+	<StructureSection load='6fiw' size='340' side='right' caption='[[6fiw]], [[Resolution\|resolution]] 2.20Å' scene=''>
-	~~Authors: Aghajari, N., Preeti, P.~~	+	== Structural highlights ==
-		+	<table><tr><td colspan='2'>[[6fiw]] is a 1 chain structure. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=6FIW OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=6FIW FirstGlance]. <br>
-	~~Description:~~ Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate	+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=SO4:SULFATE+ION'>SO4</scene></td></tr>
-	[[Category: ~~Unreleased Structures~~]]	+	<tr id='related'><td class="sblockLbl"><b>[[Related_structure\|Related:]]</b></td><td class="sblockDat">[[4h4b\|4h4b]], [[5cr7\|5cr7]], [[5cqz\|5cqz]], [[6fir\|6fir]], [[6fis\|6fis]], [[6fiu\|6fiu]], [[2j2c\|2j2c]]</td></tr>
		+	<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[http://en.wikipedia.org/wiki/5'-nucleotidase 5'-nucleotidase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.1.3.5 3.1.3.5] </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=6fiw FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=6fiw OCA], [http://pdbe.org/6fiw PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=6fiw RCSB], [http://www.ebi.ac.uk/pdbsum/6fiw PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=6fiw ProSAT]</span></td></tr>
		+	</table>
		+	== Disease ==
		+	[[http://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN]] Autosomal recessive spastic paraplegia type 45. The disease is caused by mutations affecting the gene represented in this entry.<ref>PMID:24482476</ref>
		+	== Function ==
		+	[[http://www.uniprot.org/uniprot/5NTC_HUMAN 5NTC_HUMAN]] May have a critical role in the maintenance of a constant composition of intracellular purine/pyrimidine nucleotides in cooperation with other nucleotidases. Preferentially hydrolyzes inosine 5'-monophosphate (IMP) and other purine nucleotides.
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: 5'-nucleotidase]]
		+	[[Category: Aghajari, N]]
	[[Category: Preeti, P]]		[[Category: Preeti, P]]
-	[[Category: ~~Aghajari, N~~]]	+	[[Category: Hydrolase]]

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

2018-01-24T17:30:41Z

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

←Older revision

Revision as of 17:30, 24 January 2018

OCA: New page: '''Unreleased structure''' The entry 6fiw is ON HOLD Authors: Aghajari, N., Preeti, P. Description: Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-pur...

2018-01-24T17:30:39Z

New page: '''Unreleased structure''' The entry 6fiw is ON HOLD Authors: Aghajari, N., Preeti, P. Description: Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-pur...

New page

'''Unreleased structure'''

The entry 6fiw is ON HOLD

Authors: Aghajari, N., Preeti, P.

Description: Human cytosolic 5'-nucleotidase II co-crystallized with 10mM Sodium ((4-(3'-((7H-purin-6-yl)carbamoyl)-[1,1'-biphenyl]-3-yl)-1H-imidazol-1-yl) methyl) phosphonate
[[Category: Unreleased Structures]]
[[Category: Preeti, P]]
[[Category: Aghajari, N]]