BMRB Entry 30811

Name: Solution structure of the alpha-conotoxin analogue [2-8]-alkyne Vc1.1
Published: 2021-09-07

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PDB ID: 7knn
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30811
MolProbity Validation Chart

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution structure of the alpha-conotoxin analogue [2-8]-alkyne Vc1.1

Deposition date:

2020-11-05

Original release date:

2021-09-07

Authors:

MacRaild, C.; Robinson, S.; Chhabra, S.; Norton, R.

Citation:

Citation: Belgi, Alessia; Burnley, James; MacRaild, Christopher; Chhabra, Sandeep; Elnahriry, Khaled; Robinson, Samuel; Gooding, Simon; Tae, Han-Shen; Bartels, Peter; Sadeghi, Mahsa; Zhao, Fei-Yue; Wei, Haifeng; Spanswick, David; Adams, David; Norton, Raymond; Robinson, Andrea. "Alkyne-Bridged alpha-Conotoxin Vc1.1 Potently Reverses Mechanical Allodynia in Neuropathic Pain Models" J. Med. Chem. 64, 3222-3233 (2021).
PubMed: 33724033

Assembly members:

Assembly members:
entity_1, polymer, 16 residues, 1777.934 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GXCSDPRXNYDHPEIC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	46
15N chemical shifts	14
1H chemical shifts	85

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 16 residues - 1777.934 Da.

1

GLY

ABA

CYS

SER

ASP

PRO

ARG

ABA

ASN

TYR

2

ASP

HIS

PRO

GLU

ILE

CYS

Samples:

sample_1: [2-8]-alkyne Vc1.1 1 mg/mL

sample_2: [2-8]-alkyne Vc1.1 1 mg/mL

sample_conditions_1: ionic strength: 0 M; pH: 4.8; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0 M; pH: 4.8 pH*; pressure: 1 atm; temperature: 298 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-15N soFastHMQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2

Software:

CcpNmr Analysis, CCPN - chemical shift assignment

X-PLOR NIH v2.40, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

Bruker AVANCE III 600 MHz

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