BMRB Entry 18206

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18206
MolProbity Validation Chart

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Title:
Conotoxin analogue [D-Ala2]BuIIIB
Deposition date:
2012-01-21
Original release date:
2013-01-22
Authors:
Kuang, Zhihe
Citation:

Citation: Kuang, Zhihe; Zhang, Min-Min; Gupta, Kallol; Gajewiak, Joanna; Gulyas, Jozsef; Balaram, Padmanabhan; Rivier, Jean; Olivera, Baldomero; Yoshikami, Doju; Bulaj, Grzegorz; Norton, Raymond. "Mammalian neuronal sodium channel blocker Mu-conotoxin BuIIIB has a structured N-terminus that influences potency."  ACS Chem. Biol. 8, 1344-1351 (2013).
PubMed: 23557677

Assembly members:

Assembly members:
[D-Ala2]BuIIIB, polymer, 24 residues, 2792.297 Da.

Natural source:

Natural source:   Common Name: not available   Taxonomy ID: not available   Superkingdom: not available   Kingdom: not available   Genus/species: not available not available

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
[D-Ala2]BuIIIB: VAERCCKNGKRGCGRWCRDH SRCC

Data sets:
Data typeCount
13C chemical shifts71
15N chemical shifts25
1H chemical shifts147

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1Conotoxin analogue [D-Ala2]BuIIIB1

Entities:

Entity 1, Conotoxin analogue [D-Ala2]BuIIIB 24 residues - 2792.297 Da.

This is a D-alanine analogue of mu-conotoxin BuIIIB

1   VALALAGLUARGCYSCYSLYSASNGLYLYS
2   ARGGLYCYSGLYARGTRPCYSARGASPHIS
3   SERARGCYSCYS

Samples:

sample_1: [D-Ala2]BuIIIB 1.2 mM; H2O 95%; D2O 5%

sample_conditions_1: pH: 5.5; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1

Software:

TOPSPIN, Bruker Biospin - collection, processing

XEASY, Bartels et al. - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

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

NMR spectrometers:

  • Bruker DRX 600 MHz
  • Bruker Avance 800 MHz

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