BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

BMRB Entry 19595

Title: NMR solution structure of oxytocin   PubMed: 24248349

Deposition date: 2013-11-01 Original release date: 2014-02-11

Authors: Harvey, Peta; Craik, David

Citation: Koehbach, Johannes; Muttenthaler, Margaret; Miazzo, Markus; Akcan, Marion; Elliott, Muharrem; Daly, Alysha; Harvey, Norelle; Arrowsmith, Peta; Gunasekera, Sarah; Smith, Sunithi; Wray, Terry; Goransson, Susan; Dawson, Ulf; Craik, Philip; Freissmuth, David; Gruber, Michael. "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:
oxytocin, polymer, 9 residues, 1010.188 Da.

Natural source:   Common Name: human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):
oxytocin: CYIQNCPLG

Data sets:
Data typeCount
13C chemical shifts24
1H chemical shifts60

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1oxytocin1

Entities:

Entity 1, oxytocin 9 residues - 1010.188 Da.

1   CYSTYRILEGLNASNCYSPROLEUGLY

Samples:

sample_1: oxytocin 2.0 mM; H2O 90%; D2O, [U-100% 2H], 10%

sample_2: oxytocin 2.0 mM; D2O, [U-100% 2H], 100%

sample_conditions_1: ionic strength: 0 M; pH: 3.5; temperature: 298 K

Experiments:

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

Software:

TOPSPIN, Bruker Biospin - collection

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

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

SPARKY, Goddard - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 600 MHz