BMRB Entry 30406

Name: Solution NMR Structure of Conotoxin G117 from Conus geographus
Published: 2018-03-05

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PDB ID: 6cei
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30406
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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 NMR Structure of Conotoxin G117 from Conus geographus

Deposition date:

2018-02-12

Original release date:

2018-03-05

Authors:

Armstrong, D.; Rosengren, K.

Citation:

Citation: Armstrong, David; Jin, Ai-Hua; Braga Emidio, Nayara; Lewis, Richard; Alewood, Paul; Rosengren, K Johan. "Chemical Synthesis and NMR Solution Structure of Conotoxin GXIA from Conus geographus" Mar. Drugs 19, 60-60 (2021).
PubMed: 33530397

Assembly members:

Assembly members:
entity_1, polymer, 32 residues, 3344.945 Da.

Natural source:

Natural source: Common Name: Geography cone Taxonomy ID: 6491 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus geographus

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: CAVTHEKCSDDYDCCGSLCC VGICAKTIAPCK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1
spectral_peak_list
- spectral_peak_list_1
- spectral_peak_list_2

Data type	Count
13C chemical shifts	66
15N chemical shifts	29
1H chemical shifts	170

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 32 residues - 3344.945 Da.

1

CYS

ALA

VAL

THR

HIS

GLU

LYS

CYS

SER

ASP

2

ASP

TYR

ASP

CYS

GLY

SER

LEU

CYS

3

VAL

GLY

ILE

CYS

ALA

LYS

THR

ILE

ALA

PRO

4

CYS

LYS

Samples:

sample_1: conotoxin G117 1 mg/mL

sample_2: conotoxin G117 1 mg/mL

sample_conditions_1: ionic strength: 0 M; pH: 5.1; pressure: 1 atm; temperature: 298 K

Experiments:

Name	Sample	Sample state	Sample conditions
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_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H ECOSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_2	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_2	isotropic	sample_conditions_1

Software:

CYANA v3.96, Guntert, Mumenthaler and Wuthrich - structure calculation

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

CARA, Keller and Wuthrich - chemical shift assignment, data analysis

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

Bruker Avance 600 MHz

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