BMRB Entry 19587

Name: Non-reducible analogues of alpha-conotoxin Vc1.1: [3,16]-trans dicarba Vc1.1
Published: 2013-12-16

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PDB ID: 2mg6
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19587
MolProbity Validation Chart

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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 Vc1.1: [3,16]-trans dicarba Vc1.1 PubMed: 23768016

Deposition date: 2013-10-28 Original release date: 2013-12-16

Authors: Robinson, Samuel; MacRaild, Cristopher; Van Lierop, Bianca; Robinson, Andrea; Norton, Raymond

Citation: Van Lierop, Bianca; Robinson, Samuel; Kompella, Shiva; Belgi, Alessia; McArthur, Jeffrey; Hung, Andrew; MacRaild, Cristopher; Adams, David; Norton, Raymond; Robinson, Andrea. "Dicarba alpha-conotoxin Vc1.1 analogues with differential selectivity for nicotinic acetylcholine and GABAB receptors" ACS Chem. Biol. 8, 1815-1821 (2013).

Assembly members:
entity, polymer, 16 residues, 1777.939 Da.

Natural source: Common Name: Gastropod Taxonomy ID: 319920 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus victoriae

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity: GCXSDPRCNYDHPEIX

Data sets:

assigned_chemical_shifts
- ctx21-09_chemicalshifts

Data type	Count
13C chemical shifts	31
15N chemical shifts	11
1H chemical shifts	30

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	alpha-conotoxin Vc1.1: [3,16]-trans dicarba Vc1.1	1

Entities:

Entity 1, alpha-conotoxin Vc1.1: [3,16]-trans dicarba Vc1.1 16 residues - 1777.939 Da.

1

GLY

CYS

ABA

SER

ASP

PRO

ARG

CYS

ASN

TYR

2

ASP

HIS

PRO

GLU

ILE

ABA

Samples:

ctx21-09: entity 853 uM; H2O 90%; D2O 10%

ctx21-09_100-D2O: entity 853 uM; D2O 100%

sample_conditions_1: pH: 4.8; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	ctx21-09	isotropic	sample_conditions_1
2D DQF-COSY	ctx21-09	isotropic	sample_conditions_1
2D 1H-1H TOCSY	ctx21-09	isotropic	sample_conditions_1
2D 1H-13C HSQC	ctx21-09_100-D2O	isotropic	sample_conditions_1
2D 1H-15N HSQC	ctx21-09_100-D2O	isotropic	sample_conditions_1
2D 1H-1H NOESY	ctx21-09_100-D2O	isotropic	sample_conditions_1
2D DQF-COSY	ctx21-09_100-D2O	isotropic	sample_conditions_1

Software:

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

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

NMR spectrometers:

Bruker Avance3 600 MHz
Bruker Avance2 500 MHz
Varian INOVA 600 MHz

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