BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 30152

Title: Calculated solution structure of [D-Trp3]-Contryphan-Vc2   PubMed: 28216409

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

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).

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

Natural source:   Common Name: gastropods   Taxonomy ID: 319920   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus victoriae

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
[D-Trp3]-Contryphan-Vc2: CRXTPVCX

Data sets:
Data typeCount
13C chemical shifts26
15N chemical shifts7
1H chemical shifts48

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity_11

Entities:

Entity 1, entity_1 8 residues - 863.062 Da.

1   CYSARGDTRTHRPROVALCYSNH2

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:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H ROESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_2isotropicsample_conditions_2
2D 1H-15N SOFAST-HMQCsample_1isotropicsample_conditions_3
2D 1H-13C HSQCsample_2isotropicsample_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

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