BMRB Entry 50415

Name: Chemical shift assignment of cyclorasin 9A5 in water
Published: 2021-05-27

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50415

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Chemical shift assignment of cyclorasin 9A5 in water PubMed: 33427372

Deposition date: 2020-07-31 Original release date: 2021-05-27

Authors: Takeuchi, Koh; Imai, Misaki; Shimada, Ichio

Citation: Takeuchi, Koh; Imai, Misaki; Shimada, Ichio. "Conformational Plasticity of Cyclic Ras-Inhibitor Peptides Defines Cell Permeabilization Activity" Angew. Chem. Int. Ed. Engl. 60, 6567-6572 (2021).

Assembly members:
entity_1, polymer, 11 residues, Formula weight is not available

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: WTXRRRXRXXQ

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	85

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Cyclorasin 9A5	1

Entities:

Entity 1, Cyclorasin 9A5 11 residues - Formula weight is not available

Residues 7, 9, 10 are non-native amino acid, 4J2, PFF, DNE, respectively. Residues 3, 7, 10 are D-amino acids.

1

TRP

THR

DAL

ARG

4J2

ARG

PFF

DNE

2

GLN

Samples:

sample_1: Cyclorasin 9A5 500 uM; H2O 90%; D2O 10%; sodium phosphate 10 mM; sodium chloride 100 mM

sample_conditions_1: ionic strength: 0.1 M; pH: 6.8; pressure: 1 atm; temperature: 283 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1

Software:

NMRFAM-SPARKY - data analysis, peak picking, structure solution

TOPSPIN - collection, processing

NMR spectrometers:

Bruker AVANCE III 600 MHz