BMRB Entry 30949

Name: NMR Solution Structure of Cter 27
Published: 2022-07-13

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PDB ID: 7s55
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30949
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: NMR Solution Structure of Cter 27

Deposition date: 2021-09-09 Original release date: 2022-07-13

Authors: Harvey, P.; Dang, T.; Craik, D.

Citation: Dang, T.; Harvey, P.; Chan, L.; Huang, Y.; Kaas, Q.; Craik, D.. "Mutagenesis of cyclotide Cter 27 exemplifies a robust folding strategy for bracelet cyclotides" Pept. Sci. 114, e24284-e24284 (2022).

Assembly members:
entity_1, polymer, 31 residues, 3271.913 Da.

Natural source: Common Name: Butterfly pea Taxonomy ID: 43366 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Clitoria ternatea

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GIPCGESCVYIPCTVTALLG CSCKDKVCYKN

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	91
15N chemical shifts	28
1H chemical shifts	205

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 31 residues - 3271.913 Da.

1

GLY

ILE

PRO

CYS

GLY

GLU

SER

CYS

VAL

TYR

2

ILE

PRO

CYS

THR

VAL

THR

ALA

LEU

GLY

3

CYS

SER

CYS

LYS

ASP

LYS

VAL

CYS

TYR

LYS

4

ASN

Samples:

sample_1: Cter 27 1.0 mM

sample_2: Cter 27 1.0 mM

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D TOCSY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC aliphatic	sample_2	isotropic	sample_conditions_1
2D ECOSY	sample_2	isotropic	sample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III HD 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts