OCA at 06:56, 14 September 2022

2022-09-14T06:56:01Z

←Older revision		Revision as of 06:56, 14 September 2022
Line 1:		Line 1:
-	'''Unreleased structure'''

-	~~The entry~~ 7ube is ~~ON HOLD until Paper~~ Publication	+	==Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching==
		+	<StructureSection load='7ube' size='340' side='right'caption='[[7ube]]' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[7ube]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Synthetic_construct Synthetic construct]. Full experimental information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=7UBE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7UBE FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DPR:D-PROLINE'>DPR</scene>, <scene name='pdbligand=DVA:D-VALINE'>DVA</scene>, <scene name='pdbligand=MLE:N-METHYLLEUCINE'>MLE</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=7ube FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ube OCA], [https://pdbe.org/7ube PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ube RCSB], [https://www.ebi.ac.uk/pdbsum/7ube PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ube ProSAT]</span></td></tr>
		+	</table>
		+	<div style="background-color:#fffaf0;">
		+	== Publication Abstract from PubMed ==
		+	We use computational design coupled with experimental characterization to systematically investigate the design principles for macrocycle membrane permeability and oral bioavailability. We designed 184 6-12 residue macrocycles with a wide range of predicted structures containing noncanonical backbone modifications and experimentally determined structures of 35; 29 are very close to the computational models. With such control, we show that membrane permeability can be systematically achieved by ensuring all amide (NH) groups are engaged in internal hydrogen bonding interactions. 84 designs over the 6-12 residue size range cross membranes with an apparent permeability greater than 1 x 10(-6) cm/s. Designs with exposed NH groups can be made membrane permeable through the design of an alternative isoenergetic fully hydrogen-bonded state favored in the lipid membrane. The ability to robustly design membrane-permeable and orally bioavailable peptides with high structural accuracy should contribute to the next generation of designed macrocycle therapeutics.

-	~~Authors:~~ Ramelot, ~~T.A.~~, Tejero, R., Montelione, G.T.	+	Accurate de novo design of membrane-traversing macrocycles.,Bhardwaj G, O'Connor J, Rettie S, Huang YH, Ramelot TA, Mulligan VK, Alpkilic GG, Palmer J, Bera AK, Bick MJ, Di Piazza M, Li X, Hosseinzadeh P, Craven TW, Tejero R, Lauko A, Choi R, Glynn C, Dong L, Griffin R, van Voorhis WC, Rodriguez J, Stewart L, Montelione GT, Craik D, Baker D Cell. 2022 Aug 25. pii: S0092-8674(22)00922-9. doi: 10.1016/j.cell.2022.07.019. PMID:36041435<ref>PMID:36041435</ref>

-	~~Description: Solution NMR structure~~ of ~~8-residue Rosetta-designed cyclic peptide D8~~.~~21 in d6~~-~~DMSO with cis~~/~~trans switching~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: ~~Ramelot, T.A~~]]	+	<div class="pdbe-citations 7ube" style="background-color:#fffaf0;"></div>
-	[[Category: Montelione~~, G.T~~]]	+	== References ==
-	[[Category: Tejero, R]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Synthetic construct]]
		+	[[Category: Montelione GT]]
		+	[[Category: Ramelot TA]]
		+	[[Category: Tejero R]]

OCA at 06:43, 22 June 2022

2022-06-22T06:43:15Z

←Older revision		Revision as of 06:43, 22 June 2022
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	Description: Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching		Description: Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
		+	[[Category: Ramelot, T.A]]
	[[Category: Montelione, G.T]]		[[Category: Montelione, G.T]]
	[[Category: Tejero, R]]		[[Category: Tejero, R]]
-	[[Category: Ramelot, T.A]]

OCA at 10:22, 27 April 2022

2022-04-27T10:22:53Z

←Older revision		Revision as of 10:22, 27 April 2022
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	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7ube is ON HOLD	+	The entry 7ube is ON HOLD until Paper Publication

	Authors: Ramelot, T.A., Tejero, R., Montelione, G.T.		Authors: Ramelot, T.A., Tejero, R., Montelione, G.T.

OCA: Protected "7ube" [edit=sysop:move=sysop]

2022-03-23T09:51:47Z

Protected "7ube" [edit=sysop:move=sysop]

←Older revision

Revision as of 09:51, 23 March 2022

OCA: New page: '''Unreleased structure''' The entry 7ube is ON HOLD Authors: Ramelot, T.A., Tejero, R., Montelione, G.T. Description: Solution NMR structure of 8-residue Rosetta-designed cyclic pepti...

2022-03-23T09:51:46Z

New page: '''Unreleased structure''' The entry 7ube is ON HOLD Authors: Ramelot, T.A., Tejero, R., Montelione, G.T. Description: Solution NMR structure of 8-residue Rosetta-designed cyclic pepti...

New page

'''Unreleased structure'''

The entry 7ube is ON HOLD

Authors: Ramelot, T.A., Tejero, R., Montelione, G.T.

Description: Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.21 in d6-DMSO with cis/trans switching
[[Category: Unreleased Structures]]
[[Category: Montelione, G.T]]
[[Category: Tejero, R]]
[[Category: Ramelot, T.A]]

7ube - Revision history

OCA at 06:56, 14 September 2022

OCA at 06:43, 22 June 2022

OCA at 10:22, 27 April 2022

OCA: Protected "7ube" [edit=sysop:move=sysop]

OCA: New page: '''Unreleased structure''' The entry 7ube is ON HOLD Authors: Ramelot, T.A., Tejero, R., Montelione, G.T. Description: Solution NMR structure of 8-residue Rosetta-designed cyclic pepti...