BMRB Entry 30758

Name: Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor
Published: 2020-10-19

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30758

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry

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

Select model:

I am color blind

Download raw data. Direct link to this display. Help

Title: Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor PubMed: 33023152

Deposition date: 2020-06-01 Original release date: 2020-10-19

Authors: Schroeder, C.; McMahon, K.

Citation: McMahon, K.; Tran, H.; Deuis, J.; Lewis, R.; Vetter, I.; Schroeder, C.. "Discovery, pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor" Biomedicines 8, E391-E391 (2020).

Assembly members:
entity_1, polymer, 23 residues, 2447.836 Da.

Natural source: Common Name: Conus striolatus Taxonomy ID: 101315 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus striolatus

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: RGCCNGRGGCSSRWCRDHAR CCX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	50
15N chemical shifts	16
1H chemical shifts	122

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 23 residues - 2447.836 Da.

1

ARG

GLY

CYS

ASN

GLY

ARG

GLY

CYS

2

SER

ARG

TRP

CYS

ARG

ASP

HIS

ALA

ARG

3

CYS

NH2

Samples:

sample_1: SxIIIC 1 mg/mL

sample_2: SxIIIC 1 mg/mL

sample_conditions_1: pH: 4; pressure: 1 .; temperature: 298 K

sample_conditions_2: pH: 4; pressure: 1 .; 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 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_2
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_2
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2

Software:

TopSpin, Bruker Biospin - collection, data analysis, processing

CcpNmr Analysis, CCPN - chemical shift assignment, peak picking

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

NMR spectrometers:

Bruker AVANCE III 600 MHz

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