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 30178

Title: The Solution Structure of the Magnesium-bound Conantokin-R1B Mutant   PubMed: 27981829

Deposition date: 2016-09-12 Original release date: 2017-06-23

Authors: Castellino, F.; Yuan, Y.

Citation: Yuan, Yue; Balsara, Rashna; Zajicek, Jaroslav; Kunda, Shailaja; Castellino, Francis. "Discerning the Role of the Hydroxyproline Residue in the Structure of Conantokin Rl-B and Its Role in GluN2B Subunit-Selective Antagonistic Activity toward N-Methyl-d-Aspartate Receptors."  Biochemistry 55, 7112-7122 (2016).

Assembly members:
entity_1, polymer, 19 residues, 2289.258 Da.

Natural source:   Common Name: Conus rolani   Taxonomy ID: 745791   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus rolani

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Data sets:
Data typeCount
13C chemical shifts74
15N chemical shifts19
1H chemical shifts108

Additional metadata:

  • Assembly
  • Samples and Experiments
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  • Spectrometers
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Entity Assembly IDEntity NameEntity ID


Entity 1, entity_1 19 residues - 2289.258 Da.



sample_1: entity_1 mM; HEPES, [U-2H], 20 mM; MgCl2 20 mM

sample_conditions_1: ionic strength: 20 mM; pH: 7.0; pressure: 1 atm; temperature: 298 K


NameSampleSample stateSample conditions
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1


TOPSPIN v3.5, Bruker Biospin - chemical shift assignment, collection, processing

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

NMR spectrometers:

  • Bruker AvanceII 800 MHz

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