NMR paper Crystal and NMR Structures of a Peptidomimetic ?-Turn That Provides Facile Synthesis of 13-Membered Cyclic Tetrapeptides.

		BioNMR > Educational resources > Journal club
[NMR paper] Crystal and NMR Structures of a Peptidomimetic ?-Turn That Provides Facile Synthesis of 13-Membered Cyclic Tetrapeptides.

Webservers

NMR processing:

MDD

NMR assignment:

Backbone:

Side-chains:

NOEs:

Structure from NMR restraints:

Ab initio:

Fragment-based:

Rosetta-NMR (Robetta)

Template-based:

GeNMR

I-TASSER

Refinement:

Amber

Structure from chemical shifts:

Fragment-based:

Homology-based:

Torsion angles from chemical shifts:

Preditor

TALOS

Promega- Proline

Secondary structure from chemical shifts:

CSI (via RCI server)

TALOS

MICS caps, β-turns

d2D

PECAN

Flexibility from chemical shifts:

RCI

Interactions from chemical shifts:

HADDOCK

Chemical shifts re-referencing:

NMR model quality:

NOEs, other restraints:

Chemical shifts:

RDCs:

Pseudocontact shifts:

Protein geomtery:

SAVES2 or SAVES4

Quality Control Check

NMR spectrum prediction:

FANDAS

MestReS

V-NMR

Flexibility from structure:

Backbone S2

Methyl S2

B-factor

Molecular dynamics:

Gromacs

Amber

Antechamber

Chemical shifts prediction:

From structure:

Shiftx2

Sparta+

Camshift

CH3shift- Methyl

ArShift- Aromatic

ShiftS

Proshift

PPM

CheShift-2- Cα

From sequence:

Shifty

Camcoil

Poulsen_rc_CS

Disordered proteins:

MAXOCC

Format conversion & validation:

CCPN

From NMR-STAR 3.1

Validate NMR-STAR 3.1

NMR sample preparation:

Protein disorder:

DisMeta

Protein solubility:

Isotope labeling:

Solid-state NMR:

View First Unread

Thread Tools

Search this Thread

Rate Thread

Display Modes

06-15-2018, 07:18 PM

nmrlearner

Senior Member

Join Date: Jan 2005

Posts: 23,174

Points: 193,617, Level: 100

Level up: 0%, 0 Points needed

Activity: 50.7%

Last Achievements

Award-Showcase

NMR Credits: 0

NMR Points: 193,617

Downloads: 0

Uploads: 0

Crystal and NMR Structures of a Peptidomimetic ?-Turn That Provides Facile Synthesis of 13-Membered Cyclic Tetrapeptides.

Related Articles Crystal and NMR Structures of a Peptidomimetic ?-Turn That Provides Facile Synthesis of 13-Membered Cyclic Tetrapeptides.

Chem Asian J. 2017 Dec 14;12(24):3195-3202

Authors: Cameron AJ, Squire CJ, Edwards PJB, Harjes E, Sarojini V

Abstract
Herein we report the unique conformations adopted by linear and cyclic tetrapeptides (CTPs) containing 2-aminobenzoic acid (2-Abz) in solution and as single crystals. The crystal structure of the linear tetrapeptide H2 N-d-Leu-d-Phe-2-Abz-d-Ala-COOH (1) reveals a novel planar peptidomimetic ?-turn stabilized by three hydrogen bonds and is in agreement with its NMR structure in solution. While CTPs are often synthetically inaccessible or cyclize in poor yield, both 1 and its N-Me-d-Phe analogue (2) adopt pseudo-cyclic frameworks enabling near quantitative conversion to the corresponding CTPs 3 and 4. The crystal structure of the N-methylated peptide (4) is the first reported for a CTP containing 2-Abz and reveals a distinctly planar 13-membered ring, which is also evident in solution. The N-methylation of d-Phe results in a peptide bond inversion compared to the conformation of 3 in solution.

PMID: 29098772 [PubMed - indexed for MEDLINE]

More...

Did you find this post helpful?

Similar Threads
Thread	Thread Starter	Forum	Replies	Last Post
Nascent Hairpins in Proteins: Identifying Turn Lociand Quantitating Turn Contributions to Hairpin Stability Nascent Hairpins in Proteins: Identifying Turn Lociand Quantitating Turn Contributions to Hairpin Stability http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/bichaw/0/bichaw.ahead-of-print/acs.biochem.6b00732/20160921/images/medium/bi-2016-00732k_0010.gif Biochemistry DOI: 10.1021/acs.biochem.6b00732 http://feeds.feedburner.com/~ff/acs/bichaw?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/bichaw/~4/6zSui126M-M More...	nmrlearner	Journal club	0	09-22-2016 10:41 PM
ProteinNMR Structures Refined with Rosetta Have HigherAccuracy Relative to Corresponding X-ray Crystal Structures ProteinNMR Structures Refined with Rosetta Have HigherAccuracy Relative to Corresponding X-ray Crystal Structures Binchen Mao, Roberto Tejero, David Baker and Gaetano T. Montelione http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja409845w/aop/images/medium/ja-2013-09845w_0009.gif Journal of the American Chemical Society DOI: 10.1021/ja409845w http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA http://feeds.feedburner.com/~r/acs/jacsat/~4/7Lshnyi2_Vs	nmrlearner	Journal club	0	01-24-2014 10:47 AM
[NMR paper] Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures. Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures. Protein NMR Structures Refined with Rosetta Have Higher Accuracy Relative to Corresponding X-ray Crystal Structures. J Am Chem Soc. 2014 Jan 6; Authors: Mao B, Tejero R, Baker D, Montelione GT Abstract We have found that refinement of protein NMR structures using Rosetta with experimental NMR restraints yields more accurate protein NMR structures than those that have been deposited in the PDB using standard refinement...	nmrlearner	Journal club	0	01-08-2014 11:23 AM
CheShift-2 resolves a local inconsistency between two X-ray crystal structures CheShift-2 resolves a local inconsistency between two X-ray crystal structures Abstract Since chemical shifts provide important and relatively accessible information about protein structure in solution, a Web server, CheShift-2, was developed for structure interrogation, based on a quantum mechanics database of 13C Î± chemical shifts. We report the application of CheShift-2 to a local inconsistency between two X-ray crystal structures (PDB IDs 1IKN and 1NFI) of the complex between the p65/p50 heterodimer of NFÎºB and its inhibitor IÎºBÎ±. The availability of NMR resonance assignments...	nmrlearner	Journal club	0	09-06-2012 05:03 PM
Incorporation of a Bioactive Reverse-Turn Heterocycle into a Peptide Template Using Solid-Phase Synthesis To Probe Melanocortin Receptor Selectivity and Ligand Conformations by 2D (1)H NMR. Incorporation of a Bioactive Reverse-Turn Heterocycle into a Peptide Template Using Solid-Phase Synthesis To Probe Melanocortin Receptor Selectivity and Ligand Conformations by 2D (1)H NMR. Incorporation of a Bioactive Reverse-Turn Heterocycle into a Peptide Template Using Solid-Phase Synthesis To Probe Melanocortin Receptor Selectivity and Ligand Conformations by 2D (1)H NMR. J Med Chem. 2011 Feb 9; Authors: Singh A, Wilczynski A, Holder JR, Witek RM, Dirain ML, Xiang Z, Edison AS, Haskell-Luevano C By use of a solid-phase synthetic approach, a...	nmrlearner	Journal club	0	02-11-2011 06:43 PM
Comparison of NMR and crystal structures for the proteins TM1112 and TM1367. Comparison of NMR and crystal structures for the proteins TM1112 and TM1367. Related Articles Comparison of NMR and crystal structures for the proteins TM1112 and TM1367. Acta Crystallogr Sect F Struct Biol Cryst Commun. 2010 Oct 1;66(Pt 10):1381-92 Authors: Mohanty B, Serrano P, Pedrini B, Jaudzems K, Geralt M, Horst R, Herrmann T, Elsliger MA, Wilson IA, Wüthrich K The NMR structures of the TM1112 and TM1367 proteins from Thermotoga maritima in solution at 298 K were determined following a new protocol which uses the software package UNIO for...	nmrlearner	Journal club	0	10-16-2010 03:56 PM
[NMR paper] Crystal structure and NMR conformation of a cyclic pseudotetrapeptide containing uret Crystal structure and NMR conformation of a cyclic pseudotetrapeptide containing urethane backbone linkages. Related Articles Crystal structure and NMR conformation of a cyclic pseudotetrapeptide containing urethane backbone linkages. Biopolymers. 1994 Mar;34(3):403-14 Authors: Parkinson GN, Wu Y, Fan P, Kohn J, Baum J, Berman HM Urethane bonds, derived from the hydroxyl group of the tyrosine side chain, have been investigated as a new type of amide bond mimetic in the design of pseudopeptides. The structure of a representative cyclic...	nmrlearner	Journal club	0	08-22-2010 03:33 AM
[NMR paper] Crystal structure and NMR conformation of a cyclic pseudotetrapeptide containing uret Crystal structure and NMR conformation of a cyclic pseudotetrapeptide containing urethane backbone linkages. Related Articles Crystal structure and NMR conformation of a cyclic pseudotetrapeptide containing urethane backbone linkages. Biopolymers. 1994 Mar;34(3):403-14 Authors: Parkinson GN, Wu Y, Fan P, Kohn J, Baum J, Berman HM Urethane bonds, derived from the hydroxyl group of the tyrosine side chain, have been investigated as a new type of amide bond mimetic in the design of pseudopeptides. The structure of a representative cyclic...	nmrlearner	Journal club	0	08-22-2010 03:33 AM

« Previous Thread | Next Thread »

Posting Rules
You may not post new threads You may not post replies You may not post attachments You may not edit your posts BB code is On Smilies are On [IMG] code is On HTML code is On Trackbacks are Off Pingbacks are Off Refbacks are Off