BMRB Entry 30409
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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/BMR30409
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Title: Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti PubMed: 26222779
Deposition date: 2018-02-14 Original release date: 2018-03-16
Authors: Rosengren, K.; Carstens, B.; Clark, R.; Goransson, U.
Citation: Carstens, B.; Rosengren, K.; Gunasekera, S.; Schempp, S.; Bohlin, L.; Dahlstrom, M.; Clark, R.; Goransson, U.. "Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti." J. Nat. Prod. 78, 1886-1893 (2015).
Assembly members:
entity_1, polymer, 31 residues, 3220.458 Da.
Natural source: Common Name: Geodia barretti Taxonomy ID: 519541 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Geodia barretti
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: DVSPCFCVEDETSGAKTCVP
DNCDASRGTNP
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 64 |
| 15N chemical shifts | 26 |
| 1H chemical shifts | 126 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 31 residues - 3220.458 Da.
| 1 | ASP | VAL | SER | PRO | CYS | PHE | CYS | VAL | GLU | ASP | ||||
| 2 | GLU | THR | SER | GLY | ALA | LYS | THR | CYS | VAL | PRO | ||||
| 3 | ASP | ASN | CYS | ASP | ALA | SER | ARG | GLY | THR | ASN | ||||
| 4 | PRO |
Samples:
sample_1: barrettide A 1.2 mM
sample_2: barrettide A 0.62 mM
sample_conditions_1: ionic strength: 0 M; pH: 5.15; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-1H ECOSY | sample_2 | isotropic | sample_conditions_1 |
Software:
CcpNMR, CCPN - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
TALOS, Cornilescu, Delaglio and Bax - data analysis
NMR spectrometers:
- Bruker Avance 600 MHz