BMRB Entry 30952
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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/BMR30952
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Title: Solution NMR structure of barrettide C PubMed: 34874154
Deposition date: 2021-09-22 Original release date: 2022-01-07
Authors: Payne, C.; Rosengren, K.
Citation: Steffen, K.; Laborde, Q.; Gunasekera, S.; Payne, C.; Rosengren, K.; Riesgo, A.; Goransson, U.; Cardenas, P.. "Barrettides: A Peptide Family Specifically Produced by the Deep-Sea Sponge Geodia barretti ." J. Nat. Prod. 84, 3138-3146 (2021).
Assembly members:
entity_1, polymer, 31 residues, 3245.553 Da.
Natural source: Common Name: sponges Taxonomy ID: 519541 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Geodia barretti
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: NVVPCFCVEDETSGAKTCIP
DNCDASRGTNP
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 66 |
| 1H chemical shifts | 171 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 31 residues - 3245.553 Da.
| 1 | ASN | VAL | VAL | PRO | CYS | PHE | CYS | VAL | GLU | ASP | ||||
| 2 | GLU | THR | SER | GLY | ALA | LYS | THR | CYS | ILE | PRO | ||||
| 3 | ASP | ASN | CYS | ASP | ALA | SER | ARG | GLY | THR | ASN | ||||
| 4 | PRO |
Samples:
sample_1: Barrettide C 2 ± 0.5 mg/mL
sample_conditions_1: ionic strength: 0 mM; pH: 5.0; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1D | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation
CARA, Keller and Wuthrich - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
NMR spectrometers:
- Bruker AVANCE NEO 600 MHz