BMRB Entry 19595
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19595
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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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 24 |
| 1H chemical shifts | 60 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | oxytocin | 1 |
Entities:
Entity 1, oxytocin 9 residues - 1010.188 Da.
| 1 | CYS | TYR | ILE | GLN | ASN | CYS | PRO | LEU | GLY |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_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