BMRB Entry 30609

Name: THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE ISOMER OF THE NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST ALPHA-CONOTOXIN TxIA
Published: 2020-05-04

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30609

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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: THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE RIBBON DISULFIDE ISOMER OF THE NICOTINIC ACETYLCHOLINE RECEPTOR ANTAGONIST ALPHA-CONOTOXIN TxIA

Deposition date: 2019-05-02 Original release date: 2020-05-04

Authors: Clark, R.; Nicke, A.

Citation: El Hamdaoui, Y.; Wu, X.; Clark, R.; Garibaldi, J.; Anangi, R.; Craik, D.; King, G.; Dutertre, S.; Kaas, Q.; Herzig, V.; Nicke, A.. "Structural and functional analysis of E. Coli-expressed 4/7 alpha-conotoxin analogues reveals preferential formation of ribbon isomers" . ., .-..

Assembly members:
entity_1, polymer, 16 residues, 1663.941 Da.

Natural source: Common Name: Cloth-of-gold cone Taxonomy ID: 6494 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus textile"

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GCCSRPPCIANNPDLC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	39
15N chemical shifts	14
1H chemical shifts	95

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1

Entities:

Entity 1, entity_1 16 residues - 1663.941 Da.

1

GLY

CYS

SER

ARG

PRO

CYS

ILE

ALA

2

ASN

PRO

ASP

LEU

CYS

Samples:

sample_1: ribbon TxIA 2 mg/L

sample_2: ribbon TxIA 2 mg/mL

sample_conditions_1: ionic strength: 0 mM; pH: 4; pressure: 1 atm; temperature: 280 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-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNmr Analysis, CCPN - data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

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