BMRB Entry 20033

Name: Solution structure of dicarba-ImI: an alpha-conotoxin with a non-reducible cystine analogue
Published: 2009-03-18

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR20033

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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title: Solution structure of dicarba-ImI: an alpha-conotoxin with a non-reducible cystine analogue PubMed: 19125616

Deposition date: 2008-08-13 Original release date: 2009-03-18

Authors: MacRaild, Christopher; Illesinghe, Jayamini; van Lierop, Bianca; Robinson, Andrea; Norton, Raymond

Citation: MacRaild, Christopher; Illesinghe, Jayamini; van Lierop, Bianca; Townsend, Amanda; Chebib, Mary; Livett, Bruce; Robinson, Andrea; Norton, Raymond. "Structure and activity of (2,8)-dicarba-(3,12)-cystino alpha-ImI, an alpha-conotoxin containing a nonreducible cystine analogue" J. Med. Chem. 52, 755-762 (2009).

Assembly members:
dicarba-ImI, polymer, 13 residues, Formula weight is not available

Natural source: Common Name: Conus imperialis Taxonomy ID: 35631 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus imperialis

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
dicarba-ImI: GXCSDPRXAWRCX

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1
conformer_family_coord_set
- ensemble_coordinates
coupling_constants
- coupling_constant_list_1

Data type	Count
13C chemical shifts	34
15N chemical shifts	10
1H chemical shifts	67
coupling constants	13

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	dicarba-ImI	1

Entities:

Entity 1, dicarba-ImI 13 residues - Formula weight is not available

1

GLY

ABA

CYS

SER

ASP

PRO

ARG

ABA

ALA

TRP

2

ARG

CYS

NH2

Samples:

sample_1: dicarba-ImI 10 mM; H2O 95%; D2O 5%

sample_2: dicarba-ImI 10 mM; D2O 100%

sample_conditions_1: pH: 5.9; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H eCOSY	sample_2	isotropic	sample_conditions_1
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_1
2D 1H-13C HMQC-TOCSY	sample_2	isotropic	sample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

XEASY, Bartels et al. - chemical shift assignment, chemical shift calculation, peak picking

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

Bruker DRX 600 MHz
Bruker Avance 800 MHz
Bruker Avance 500 MHz

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