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 20033

Title: Solution structure of dicarba-ImI: an alpha-conotoxin with a non-reducible cystine analogue   PubMed: 19125616

Authors: MacRaild, Christopher; Illesinghe, Jayamini; van Lierop, Bianca; Robinson, Andrea; Norton, Raymond

Citation: MacRaild, Christopher; Illesinghe, Jayamini; van Lierop, Bianca; Townsend, Amanda; Chebib, Mary; Livett, Bruce; Robinson, Andrea; Norton, Raymond. "Structure and activity of (2,8)-dicarba-(3,12)-cystino alpha-ImI, an alpha-conotoxin containing a nonreducible cystine analogue"  J. Med. Chem. 52, 755-762 (2009).

Assembly members:
dicarba-ImI, polymer, 13 residues, Formula weight is not available

Natural source:   Common Name: Conus imperialis   Taxonomy ID: 35631   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus imperialis

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
dicarba-ImI: GXCSDPRXAWRCX

Data sets:
Data typeCount
13C chemical shifts34
15N chemical shifts10
1H chemical shifts67
coupling constants13

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1dicarba-ImI1

Entities:

Entity 1, dicarba-ImI 13 residues - Formula weight is not available

1   GLYABACYSSERASPPROARGABAALATRP
2   ARGCYSNH2

Samples:

sample_1: dicarba-ImI 10 mM; H2O 95%; D2O 5%

sample_2: dicarba-ImI 10 mM; D2O 100%

sample_conditions_1: pH: 5.9; temperature: 288 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-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-1H eCOSYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HMQC-TOCSYsample_2isotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure solution

XEASY, Bartels et al. - chemical shift assignment, chemical shift calculation, peak picking

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

  • Bruker DRX 600 MHz
  • Bruker Avance 800 MHz
  • Bruker Avance 500 MHz

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