BMRB Entry 34620
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34620
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Title: Oxytocin NMR solution structure PubMed: 34459989
Deposition date: 2021-05-04 Original release date: 2021-10-08
Authors: Shalev, D.; Alshanski, I.; Yitzchaik, S.; Hurevich, M.
Citation: Alshanski, I.; Shalev, D.; Yitzchaik, S.; Hurevich, M.. "Determining the structure and binding mechanism of oxytocin-Cu 2+ complex using paramagnetic relaxation enhancement NMR analysis" J. Biol. Inorg. Chem. 26, 809-815 (2021).
Assembly members:
entity_1, polymer, 10 residues, 1008.196 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):
entity_1: CYIQNCPLGX
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 65 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 10 residues - 1008.196 Da.
| 1 | CYS | TYR | ILE | GLN | ASN | CYS | PRO | LEU | GLY | NH2 |
Samples:
sample_1: ammonium acetate 5 ± 0.5 mM; Oxytocin 3.3 ± 0.2 mM
sample_conditions_1: ionic strength: 0.00665 M; pH: 6.7; pressure: 1 atm; temperature: 297.3 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin v3.6.2, Bruker Biospin - collection
NMRFAM-SPARKY v1.470, Lee, W.; Tonelli, M.; Markley, J. L. - chemical shift assignment, peak picking
CNS v3.2, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation
UCSF Chimera v1.14, Pettersen, E. F.; Goddard, T. D.; Huang, C. C.; Couch, G. S.; Greenblatt, D. M.; Meng, E. C.; Ferrin, T. E. - data analysis
NMR spectrometers:
- Bruker AVANCE II 500.13 MHz