7ubd - Revision history

OCA at 06:56, 14 September 2022

OCA — Wed, 14 Sep 2022 06:56:00 GMT

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

-	~~The entry~~ 7ubd is ~~ON HOLD until Paper~~ Publication	+	==Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (A-CC conformation)==
		+	<StructureSection load='7ubd' size='340' side='right'caption='[[7ubd]]' scene=''>
		+	== Structural highlights ==
		+	<table><tr><td colspan='2'>[[7ubd]] 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=7UBD OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=7UBD FirstGlance]. <br>
		+	</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand\|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DAL:D-ALANINE'>DAL</scene>, <scene name='pdbligand=DPR:D-PROLINE'>DPR</scene>, <scene name='pdbligand=DVA:D-VALINE'>DVA</scene>, <scene name='pdbligand=MLU:N-METHYL-D-LEUCINE'>MLU</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=7ubd FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=7ubd OCA], [https://pdbe.org/7ubd PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=7ubd RCSB], [https://www.ebi.ac.uk/pdbsum/7ubd PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=7ubd 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~~.~~31 in d6-DMSO with cis~~/~~trans switching (A~~-~~CC conformation)~~	+	From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
-	[[Category: ~~Unreleased~~ Structures]]	+	</div>
-	[[Category: ~~Montelione, G.T~~]]	+	<div class="pdbe-citations 7ubd" style="background-color:#fffaf0;"></div>
-	[[Category: ~~Tejero, R~~]]	+	== References ==
-	[[Category: Ramelot~~, T.A~~]]	+	<references/>
		+	__TOC__
		+	</StructureSection>
		+	[[Category: Large Structures]]
		+	[[Category: Synthetic construct]]
		+	[[Category: Montelione GT]]
		+	[[Category: Ramelot TA]]
		+	[[Category: Tejero R]]

OCA at 03:49, 8 June 2022

OCA — Wed, 08 Jun 2022 03:49:59 GMT

←Older revision		Revision as of 03:49, 8 June 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7ubd is ON HOLD	+	The entry 7ubd 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 at 06:39, 25 May 2022

OCA — Wed, 25 May 2022 06:39:58 GMT

←Older revision		Revision as of 06:39, 25 May 2022
Line 5:		Line 5:
	Authors: Ramelot, T.A., Tejero, R., Montelione, G.T.		Authors: Ramelot, T.A., Tejero, R., Montelione, G.T.

-	Description: Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching	+	Description: Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching (A-CC conformation)
	[[Category: Unreleased Structures]]		[[Category: Unreleased Structures]]
	[[Category: Montelione, G.T]]		[[Category: Montelione, G.T]]
	[[Category: Tejero, R]]		[[Category: Tejero, R]]
	[[Category: Ramelot, T.A]]		[[Category: Ramelot, T.A]]

OCA at 08:59, 18 May 2022

OCA — Wed, 18 May 2022 08:59:11 GMT

←Older revision		Revision as of 08:59, 18 May 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7ubd is ON HOLD ~~until Paper Publication~~	+	The entry 7ubd is ON HOLD

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

OCA at 10:22, 27 April 2022

OCA — Wed, 27 Apr 2022 10:22:51 GMT

←Older revision		Revision as of 10:22, 27 April 2022
Line 1:		Line 1:
	'''Unreleased structure'''		'''Unreleased structure'''

-	The entry 7ubd is ON HOLD	+	The entry 7ubd 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 "7ubd" [edit=sysop:move=sysop]

OCA — Wed, 23 Mar 2022 09:51:45 GMT

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

←Older revision

Revision as of 09:51, 23 March 2022

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

OCA — Wed, 23 Mar 2022 09:51:43 GMT

New page: '''Unreleased structure''' The entry 7ubd 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 7ubd is ON HOLD

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

Description: Solution NMR structure of 8-residue Rosetta-designed cyclic peptide D8.31 in d6-DMSO with cis/trans switching
[[Category: Unreleased Structures]]
[[Category: Montelione, G.T]]
[[Category: Tejero, R]]
[[Category: Ramelot, T.A]]