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 30323

Title: Solution NMR structure of cyclotide MCoTI-I

Deposition date: 2017-08-03 Original release date: 2018-07-30

Authors: Schroeder, C.; Kwon, S.

Citation: Kwon, S.; Duarte, J.; Li, Z.; Cheneval, O.; Durek, T.; Schroeder, C.; Craik, D.; Ploegh, H.. "Targeted delivery of cyclotides via conjugation to a nanobody"  ACS Chemical Biology ., .-..

Assembly members:
Two inhibitor peptide topologies 2, polymer, 34 residues, 3510.002 Da.

Natural source:   Common Name: Spiny bitter cucumber   Taxonomy ID: 3674   Superkingdom: Eukaryota   Kingdom: Viridiplantae   Genus/species: Momordica cochinchinensis

Experimental source:   Production method: recombinant technology   Host organism: synthetic construct

Entity Sequences (FASTA):
Two inhibitor peptide topologies 2: GGVCPKILQRCRRDSDCPGA CICRGNGYCGSGSD

Data sets:
Data typeCount
13C chemical shifts88
15N chemical shifts37
1H chemical shifts199

Additional metadata:

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


Entity 1, entity_1 34 residues - 3510.002 Da.



sample_1: MCoTI-I 0.5 mM

sample_2: MCoTI-I 0.5 mM

sample_conditions_1: pH: 3.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: pH: 3.0; pressure: 1 atm; temperature: 298 K


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
2D DQF-COSYsample_1isotropicsample_conditions_1
2D 1H-1H E.COSYsample_2isotropicsample_conditions_2
2D 1H-1H TOCSYsample_2isotropicsample_conditions_2


CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

CcpNMR, CCPN - chemical shift assignment, peak picking

TOPSPIN, Bruker Biospin - collection, processing

NMR spectrometers:

  • Bruker Avance 600 MHz

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