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 30811

Title: Solution structure of the alpha-conotoxin analogue [2-8]-alkyne Vc1.1   PubMed: 33724033

Deposition date: 2020-11-05 Original release date: 2021-09-07

Authors: MacRaild, C.; Robinson, S.; Chhabra, S.; Norton, R.

Citation: Belgi, Alessia; Burnley, James; MacRaild, Christopher; Chhabra, Sandeep; Elnahriry, Khaled; Robinson, Samuel; Gooding, Simon; Tae, Han-Shen; Bartels, Peter; Sadeghi, Mahsa; Zhao, Fei-Yue; Wei, Haifeng; Spanswick, David; Adams, David; Norton, Raymond; Robinson, Andrea. "Alkyne-Bridged alpha-Conotoxin Vc1.1 Potently Reverses Mechanical Allodynia in Neuropathic Pain Models"  J. Med. Chem. 64, 3222-3233 (2021).

Assembly members:
entity_1, polymer, 16 residues, 1777.934 Da.

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

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
entity_1: GXCSDPRXNYDHPEIC

Data sets:
Data typeCount
13C chemical shifts46
15N chemical shifts14
1H chemical shifts85

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1unit_11

Entities:

Entity 1, unit_1 16 residues - 1777.934 Da.

1   GLYABACYSSERASPPROARGABAASNTYR
2   ASPHISPROGLUILECYS

Samples:

sample_1: [2-8]-alkyne Vc1.1 1 mg/mL

sample_2: [2-8]-alkyne Vc1.1 1 mg/mL

sample_conditions_1: ionic strength: 0 M; pH: 4.8; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 0 M; pH: 4.8 pH*; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-15N soFastHMQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_2
2D 1H-13C HSQCsample_2isotropicsample_conditions_2

Software:

CcpNmr Analysis, CCPN - chemical shift assignment

X-PLOR NIH v2.40, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

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