BMRB Entry 30152

Name: Calculated solution structure of [D-Trp3]-Contryphan-Vc2
Published: 2017-03-02

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PDB ID: 5l34
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30152
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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:

Calculated solution structure of [D-Trp3]-Contryphan-Vc2

Deposition date:

2016-08-03

Original release date:

2017-03-02

Authors:

Drane, S.; Chhabra, S.; MacRaild, C.

Citation:

Citation: Drane, S.; Robinson, S.; MacRaild, C.; Chhabra, S.; Chittoor, B.; Morales, R.; Leung, E.; Belgi, A.; Espino, S.; Olivera, B.; Robinson, A.; Chalmers, D.; Norton, R.. "Structure and activity of contryphan-Vc2: Importance of the D-amino acid residue" Toxicon 129, 113-122 (2017).
PubMed: 28216409

Assembly members:

Assembly members:
[D-Trp3]-Contryphan-Vc2, polymer, 8 residues, 863.062 Da.

Natural source:

Natural source: Common Name: gastropods 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):
[D-Trp3]-Contryphan-Vc2: CRXTPVCX

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	26
15N chemical shifts	7
1H chemical shifts	48

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 8 residues - 863.062 Da.

1

CYS

ARG

DTR

THR

PRO

VAL

CYS

NH2

Samples:

sample_1: [D-Trp3]-Contryphan-Vc2 2.0 M; H2O 93%; D2O 7%

sample_2: [D-Trp3]-Contryphan-Vc2 2.0 M; D2O 100%

sample_conditions_1: ionic strength: 0 M; pH: 4.0; pressure: 1 atm; temperature: 278 K

sample_conditions_2: ionic strength: 0 M; pH: 4.0; pressure: 1 atm; temperature: 283 K

sample_conditions_3: ionic strength: 0 M; pH: 4.1; pressure: 1 atm; temperature: 283 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H ROESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_2	isotropic	sample_conditions_2
2D 1H-15N SOFAST-HMQC	sample_1	isotropic	sample_conditions_3
2D 1H-13C HSQC	sample_2	isotropic	sample_conditions_2

Software:

Analysis v2.1.5, CCPN - chemical shift assignment, peak picking

CYANA v3.0, Guntert, Mumenthaler and Wuthrich - structure calculation

TOPSPIN v3.2, Bruker Biospin - collection, processing

X-PLOR NIH v2.4, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMR spectrometers:

Bruker AvanceIII 600 MHz

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