BMRB Entry 30916

Name: NMR structure of native AnIB
Published: 2021-11-05

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PDB ID: 7n20
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30916
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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:

NMR structure of native AnIB

Deposition date:

2021-05-28

Original release date:

2021-11-05

Authors:

Conibear, A.; Rosengren, K.; Lee, H.

Citation:

Citation: Ho, T.; Lee, H.; Swaminathan, S.; Goodwin, L.; Rai, N.; Ushay, B.; Lewis, R.; Rosengren, K.; Conibear, A.. "Posttranslational modifications of alpha-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding" RSC Med. Chem. 12, 1574-1584 (2021).
PubMed: 34671739

Assembly members:

Assembly members:
entity_1, polymer, 18 residues, 1792.930 Da.

Natural source:

Natural source: Common Name: Anemone cone Taxonomy ID: 101285 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus anemone

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGCCSHPACAANNQDXCX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1

Data type	Count
13C chemical shifts	33
15N chemical shifts	15
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 18 residues - 1792.930 Da.

1

GLY

CYS

SER

HIS

PRO

ALA

CYS

ALA

2

ALA

ASN

GLN

ASP

TYS

CYS

NH2

Samples:

sample_1: Alpha-conotoxin AnIB 1.0 mg/mL; DSS 10 uM

sample_conditions_1: ionic strength: 5 mM; pH: 3.0; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
1H-1H NOESY	sample_1	isotropic	sample_conditions_1
1H-15N HSQC	sample_1	isotropic	sample_conditions_1
1H-13C HSQC	sample_1	isotropic	sample_conditions_1

Software:

CNS, Brunger A. T. et.al. - refinement

CYANA v3.98.13, Guntert, Mumenthaler and Wuthrich - structure calculation

CARA, Keller and Wuthrich - chemical shift assignment

NMR spectrometers:

Bruker AVANCE 700 MHz

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