BMRB Entry 19578

Name: Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-trans dicarba Vc1.1
Published: 2013-12-16

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PDB ID: 2mfy
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19578
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: [2,8]-trans dicarba Vc1.1 PubMed: 23768016

Deposition date: 2013-10-24 Original release date: 2013-12-16

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

Citation: Van Lierop, Bianca; Robinson, Samuel; Kompella, Shiva; Belgi, Alessia; McArthur, Jeffrey; Hung, Andrew; MacRaild, Christopher; 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: GXCSDPRXNYDHPEIC

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

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	Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-trans dicarba Vc1.1	1

Entities:

Entity 1, Non-reducible analogues of alpha-conotoxin Vc1.1: [2,8]-trans dicarba Vc1.1 16 residues - 1777.939 Da.

1

GLY

ABA

CYS

SER

ASP

PRO

ARG

ABA

ASN

TYR

2

ASP

HIS

PRO

GLU

ILE

CYS

Samples:

ctx12-09: entity 432 uM; H2O 90%; D2O 10%

ctx12-09_100-D2O: entity 432 uM; D2O 100%

sample_conditions_1: pH: 4.8; temperature: 273 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	ctx12-09	isotropic	sample_conditions_1
2D 1H-1H TOCSY	ctx12-09	isotropic	sample_conditions_1
2D DQF-COSY	ctx12-09	isotropic	sample_conditions_1
2D 1H-1H NOESY	ctx12-09_100-D2O	isotropic	sample_conditions_1
2D DQF-COSY	ctx12-09_100-D2O	isotropic	sample_conditions_1
2D 1H-15N HSQC	ctx12-09_100-D2O	isotropic	sample_conditions_1
2D 1H-13C HSQC	ctx12-09_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