BMRB Entry 34697
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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/BMR34697
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Title: Conformational ensemble of solnatide in solution PubMed: 35601958
Deposition date: 2021-12-20 Original release date: 2022-06-03
Authors: Macias, M.; Martin-Malpartida, P.
Citation: Martin-Malpartida, Pau; Arrastia-Casado, Silvia; Farrera-Sinfreu, Josep; Lucas, Rudolf; Fischer, Hendrik; Fischer, Bernhard; Eaton, Douglas; Tzotzos, Susan; Macias, Maria. "Conformational ensemble of the TNF-derived peptide solnatide in solution" Comput. Struct. Biotechnol. J. 20, 2082-2090 (2022).
Assembly members:
entity_1, polymer, 17 residues, 1927.121 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: CGQRETPEGAEAKPWYC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 55 |
| 1H chemical shifts | 101 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 17 residues - 1927.121 Da.
| 1 | CYS | GLY | GLN | ARG | GLU | THR | PRO | GLU | GLY | ALA | ||||
| 2 | GLU | ALA | LYS | PRO | TRP | TYR | CYS |
Samples:
sample_1: solnatide 1 mM
sample_conditions_1: ionic strength: 0 mM; pH: 5; pressure: 1 atm; temperature: 290 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin v3.5, Bruker Biospin - collection
CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - structure calculation
CARA, Keller and Wuthrich - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III 600 MHz