5ojt - Revision history

OCA at 09:52, 15 November 2023

OCA — Wed, 15 Nov 2023 09:52:49 GMT

←Older revision		Revision as of 09:52, 15 November 2023
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	==Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist==		==Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist==
-	<StructureSection load='5ojt' size='340' side='right'caption='[[5ojt~~]], [[NMR_Ensembles_of_Models \| 10 NMR models~~]]' scene=''>	+	<StructureSection load='5ojt' size='340' side='right'caption='[[5ojt]]' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5OJT FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5OJT FirstGlance]. <br>
-	</td></tr><tr id='~~NonStdRes~~'><td class="sblockLbl"><b>[[~~Non-Standard_Residue~~\|~~NonStd Res~~:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</scene></td></tr>	+	</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models\|Method:]]</b></td><td class="sblockDat" id="methodDat">Solution NMR</td></tr>
		+	<tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [https://pdbe.org/5ojt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [https://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt 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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [https://pdbe.org/5ojt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [https://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt ProSAT]</span></td></tr>
	</table>		</table>
Line 20:		Line 21:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Homo sapiens]]
	[[Category: Large Structures]]		[[Category: Large Structures]]
-	[[Category: Brancaccio, D]]	+	[[Category: Brancaccio D]]
-	[[Category: Carotenuto, A]]	+	[[Category: Carotenuto A]]
-	~~[[Category: Cxcr4]]~~	+
-	~~[[Category: Peptide binding protein~~]]	+

OCA at 12:57, 4 May 2022

OCA — Wed, 04 May 2022 12:57:16 GMT

←Older revision		Revision as of 12:57, 4 May 2022
Line 3:		Line 3:
	<StructureSection load='5ojt' size='340' side='right'caption='[[5ojt]], [[NMR_Ensembles_of_Models \| 10 NMR models]]' scene=''>		<StructureSection load='5ojt' size='340' side='right'caption='[[5ojt]], [[NMR_Ensembles_of_Models \| 10 NMR models]]' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [~~http~~://proteopedia.org/fgij/fg.htm?mol=5OJT FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=5OJT FirstGlance]. <br>
	</td></tr><tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</scene></td></tr>		</td></tr><tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</scene></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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [~~http~~://pdbe.org/5ojt PDBe], [~~http~~://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [~~http~~://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [~~http~~://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt 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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [https://pdbe.org/5ojt PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [https://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">

OCA at 12:23, 26 August 2020

OCA — Wed, 26 Aug 2020 12:23:58 GMT

←Older revision		Revision as of 12:23, 26 August 2020
Line 1:		Line 1:

	==Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist==		==Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist==
-	<StructureSection load='5ojt' size='340' side='right' caption='[[5ojt]], [[NMR_Ensembles_of_Models \| 10 NMR models]]' scene=''>	+	<StructureSection load='5ojt' size='340' side='right'caption='[[5ojt]], [[NMR_Ensembles_of_Models \| 10 NMR models]]' scene=''>
	== Structural highlights ==		== Structural highlights ==
-	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [http://~~oca~~.~~weizmann.ac.il/oca-docs~~/fgij/fg.htm?mol=5OJT FirstGlance]. <br>	+	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [http://proteopedia.org/fgij/fg.htm?mol=5OJT FirstGlance]. <br>
	</td></tr><tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</scene></td></tr>		</td></tr><tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [http://pdbe.org/5ojt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [http://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt ProSAT]</span></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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [http://pdbe.org/5ojt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [http://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt ProSAT]</span></td></tr>
	</table>		</table>
	<div style="background-color:#fffaf0;">		<div style="background-color:#fffaf0;">
Line 20:		Line 20:
	__TOC__		__TOC__
	</StructureSection>		</StructureSection>
		+	[[Category: Large Structures]]
	[[Category: Brancaccio, D]]		[[Category: Brancaccio, D]]
	[[Category: Carotenuto, A]]		[[Category: Carotenuto, A]]
	[[Category: Cxcr4]]		[[Category: Cxcr4]]
	[[Category: Peptide binding protein]]		[[Category: Peptide binding protein]]

OCA at 07:39, 22 November 2017

OCA — Wed, 22 Nov 2017 07:39:24 GMT

←Older revision		Revision as of 07:39, 22 November 2017
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 5ojt is ~~ON HOLD~~	+	==Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist==
		+	<StructureSection load='5ojt' size='340' side='right' caption='[[5ojt]], [[NMR_Ensembles_of_Models \| 10 NMR models]]' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[5ojt]] is a 1 chain structure. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=5OJT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=5OJT FirstGlance]. <br>
		+	</td></tr><tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue\|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=ACE:ACETYL+GROUP'>ACE</scene>, <scene name='pdbligand=DCY:D-CYSTEINE'>DCY</scene>, <scene name='pdbligand=LE1:3-SULFANYL-L-VALINE'>LE1</scene>, <scene name='pdbligand=NAL:BETA-(2-NAPHTHYL)-ALANINE'>NAL</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=5ojt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=5ojt OCA], [http://pdbe.org/5ojt PDBe], [http://www.rcsb.org/pdb/explore.do?structureId=5ojt RCSB], [http://www.ebi.ac.uk/pdbsum/5ojt PDBsum], [http://prosat.h-its.org/prosat/prosatexe?pdbcode=5ojt ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	In our ongoing pursuit of CXCR4 antagonists as potential anticancer agents, we recently developed a potent, selective, and plasma stable peptide, Ac-Arg-Ala-[d-Cys-Arg-Phe-Phe-Cys]-COOH (3). Nevertheless, this compound was still not potent enough (IC50 approximately 53 nM) to enter preclinical studies. Thus, a lead-optimization campaign was here undertaken to further improve the binding affinity of 3 while preserving its selectivity and proteolytic stability. Specifically, extensive structure-activity relationships (SARs) investigations were carried out on both its aromatic and disulfide forming amino acids. One among the synthesized analogue, Ac-Arg-Ala-[d-Cys-Arg-Phe-His-Pen]-COOH (19), displayed subnanomolar affinity toward CXCR4, with a marked selectivity over CXCR3 and CXCR7. NMR and molecular modeling studies disclosed the molecular bases for the binding of 19 to CXCR4 and for its improved potency compared to the lead 3. Finally, biological assays on specific cancer cell lines showed that 19 can impair CXCL12-mediated cell migration and CXCR4 internalization more efficiently than the clinically approved CXCR4 antagonist plerixafor.

-	~~Authors:~~ Brancaccio, D., ~~Carotenuto~~, A.	+	Structure-Activity Relationships and Biological Characterization of a Novel, Potent, and Serum Stable C-X-C Chemokine Receptor Type 4 (CXCR4) Antagonist.,Di Maro S, Di Leva FS, Trotta AM, Brancaccio D, Portella L, Aurilio M, Tomassi S, Messere A, Sementa D, Lastoria S, Carotenuto A, Novellino E, Scala S, Marinelli L J Med Chem. 2017 Nov 20. doi: 10.1021/acs.jmedchem.7b01062. PMID:29125295<ref>PMID:29125295</ref>

-	~~Description: Structure-Activity Relationships and Biological Characterization of a Novel~~, ~~Potent and Serum Stable C~~-X-~~C chemokine receptor type 4 (CXCR4) Antagonist~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	~~[[Category~~: ~~Unreleased Structures]]~~	+	</div>
		+	<div class="pdbe-citations 5ojt" style="background-color:#fffaf0;"></div>
		+	== References ==
		+	<references/>
		+	__TOC__
		+	</StructureSection>
	[[Category: Brancaccio, D]]		[[Category: Brancaccio, D]]
	[[Category: Carotenuto, A]]		[[Category: Carotenuto, A]]
		+	[[Category: Cxcr4]]
		+	[[Category: Peptide binding protein]]

OCA: Protected "5ojt" [edit=sysop:move=sysop]

OCA — Wed, 27 Sep 2017 12:30:48 GMT

Protected "5ojt" [edit=sysop:move=sysop]

←Older revision

Revision as of 12:30, 27 September 2017

OCA: New page: '''Unreleased structure''' The entry 5ojt is ON HOLD Authors: Brancaccio, D., Carotenuto, A. Description: Structure-Activity Relationships and Biological Characterization of a Novel, P...

OCA — Wed, 27 Sep 2017 12:30:47 GMT

New page: '''Unreleased structure''' The entry 5ojt is ON HOLD Authors: Brancaccio, D., Carotenuto, A. Description: Structure-Activity Relationships and Biological Characterization of a Novel, P...

New page

'''Unreleased structure'''

The entry 5ojt is ON HOLD

Authors: Brancaccio, D., Carotenuto, A.

Description: Structure-Activity Relationships and Biological Characterization of a Novel, Potent and Serum Stable C-X-C chemokine receptor type 4 (CXCR4) Antagonist
[[Category: Unreleased Structures]]
[[Category: Brancaccio, D]]
[[Category: Carotenuto, A]]