BMRB Entry 25186

Name: Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-cis dicarba RgIA
Published: 2014-11-24

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PDB ID: 2mtt
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25186
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Non-reducible analogues of alpha-conotoxin RgIA: [3,12]-cis dicarba RgIA PubMed: 25393758

Deposition date: 2014-08-31 Original release date: 2014-11-24

Authors: Chhabra, Sandeep; Robinson, Samuel; Norton, Raymond

Citation: Chhabra, Sandeep; Belgi, Alessia; Bartels, Peter; Robinson, Samuel; Kompella, Shiva; Hung, Andrew; Callaghan, Brid; Adams, David; Robinson, Andrea; Norton, Raymond. "Dicarba Analogues of alpha-Conotoxin RgIA. Structure, Stability and Activity at Potential Pain Targets" J. Med. Chem. 57, 9933-9944 (2014).

Assembly members:
entity, polymer, 13 residues, 1542.793 Da.

Natural source: Common Name: Crown cone Taxonomy ID: 101314 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus regius

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity: GCXSDPRCRYRXR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	41
15N chemical shifts	11
1H chemical shifts	73

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity	1

Entities:

Entity 1, entity 13 residues - 1542.793 Da.

1

GLY

CYS

ABA

SER

ASP

PRO

ARG

CYS

ARG

TYR

2

ARG

ABA

ARG

Samples:

sample_1: cis-[3,12]-dicarba RgIA 0.5 mM; D2O 100%

sample_conditions_1: ionic strength: 7.0 mM; pH: 3.0; pressure: 1 atm; temperature: 295 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
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure solution

X-PLOR_NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

Bruker Avance 600 MHz

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