BMRB Entry 25174

Name: Non-reducible analogues of alpha-conotoxin RgIA: [2,8]-cis dicarba RgIA
Published: 2014-11-24

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PDB ID: 2mto
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25174
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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:

Non-reducible analogues of alpha-conotoxin RgIA: [2,8]-cis dicarba RgIA

Deposition date:

2014-08-26

Original release date:

2014-11-24

Authors:

Chhabra, Sandeep; Robinson, Sam; Norton, Ray

Citation:

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).
PubMed: 25393758

Assembly members:

Assembly members:
Alpha-conotoxin_RgIA, polymer, 13 residues, 1542.793 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
Alpha-conotoxin_RgIA: GXCSDPRXRYRCR

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	37
15N chemical shifts	11
1H chemical shifts	72

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Alpha-conotoxin_RgIA	1

Entities:

Entity 1, Alpha-conotoxin_RgIA 13 residues - 1542.793 Da.

1

GLY

ABA

CYS

SER

ASP

PRO

ARG

ABA

ARG

TYR

2

ARG

CYS

ARG

Samples:

sample_2: cis-[2,8]-dicarba RgIA 500 uM; D2O 100%

sample_conditions_1: ionic strength: 0.003 M; pH: 3.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1

Software:

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

X-PLOR_NIH v2.35, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

Bruker Avance 600 MHz

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