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 16785

Title: solution structure of cis-4-hydroxyproline contained conotoxin cis-mr3c   PubMed: 20428585

Authors: Xu, Jia; Du, Weihong

Citation: Xu, Jia; Wang, Yanli; Zhang, Bingbing; Wang, Baohuai; Du, Weihong. "Stereochemistry of 4-hydroxyproline affects the conformation of conopeptides."  Chem. Commun. (Camb.) 46, 5467-5469 (2010).

Assembly members:
conotoxin_cis-mr3c, polymer, 16 residues, 1604.994 Da.

Natural source:   Common Name: gastropods   Taxonomy ID: 42752   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Conus marmoreus

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
conotoxin_cis-mr3c: CCAPSACRLGCRXCCR

Data sets:
Data typeCount
1H chemical shifts86

Additional metadata:

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


Entity 1, conotoxin_cis-mr3c 16 residues - 1604.994 Da.



sample_1: conotoxin cis-mr3c 4 mM; TFA 0.01%; H2O 90%; D2O 10%

sample_2: conotoxin cis-mr3c 4 mM; TFA 0.01%; D2O 100%

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 283 K


NameSampleSample stateSample conditions
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 1H-1H TOCSYsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_2isotropicsample_conditions_1


TOPSPIN v2.1, Bruker Biospin - processing

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - geometry optimization, structure solution

AMBER v10.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm - refinement

SPARKY v3.110, Goddard - chemical shift assignment, data analysis, peak picking

NMR spectrometers:

  • Bruker DRX 600 MHz

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