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 11543

Title: NMR solution structure of [G5,T7,S9]-oxytocin   PubMed: 24248349

Deposition date: 2013-11-13 Original release date: 2014-10-20

Authors: Harvey, Peta; Craik, David

Citation: Koehbach, Johannes; O'Brien, Margaret; Muttenthaler, Markus; Miazzo, Marion; Akcan, Muharrem; Elliott, Alysha; Daly, Norelle; Harvey, Peta; Arrowsmith, Sarah; Gunasekera, Sunithi; Smith, Terry; Wray, Susan; Goransson, Ulf; Dawson, Philip; Craik, David; Freissmuth, Michael; Gruber, Christian. "Oxytocic plant cyclotides as templates for peptide G protein-coupled receptor ligand design"  Proc. Natl. Acad. Sci. U.S.A. 110, 21183-21188 (2013).

Assembly members:
polypeptide, polymer, 10 residues, Formula weight is not available

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

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
polypeptide: CYIQGCTLSX

Data sets:
Data typeCount
1H chemical shifts60
13C chemical shifts21

Additional metadata:

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


Entity 1, subunit1 10 residues - Formula weight is not available



sample_1: polypeptide 2 mM; H2O 90%; D2O 10%

sample_2: polypeptide 2 mM; D2O 100%

sample_conditions_1: pH: 3.5; 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-13C HSQC aliphaticsample_2isotropicsample_conditions_1


CNSSOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

SPARKY, Goddard - chemical shift assignment

TOPSPIN, Bruker Biospin - processing

NMR spectrometers:

  • Bruker Avance 500 MHz