BMRB Entry 30378
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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/BMR30378
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Title: Structure of a new ShKT peptide from the sea anemone Oulactis sp. PubMed: 29772211
Deposition date: 2017-12-10 Original release date: 2018-05-24
Authors: Krishnarjuna, B.; Norton, R.
Citation: Krishnarjuna, Bankala; Villegas-Moreno, Jessica; Mitchell, Michela; Csoti, Agota; Peigneur, Steve; Amero, Carlos; Pennington, Michael; Tytgat, Jan; Panyi, Gyorgy; Norton, Raymond. "Synthesis, folding, structure and activity of a predicted peptide from the sea anemone Oulactis sp. with an ShKT fold" Toxicon 150, 50-59 (2018).
Assembly members:
entity_1, polymer, 36 residues, 3790.266 Da.
Natural source: Common Name: sea anemones Taxonomy ID: 308031 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Oulactis not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: ACKDNLPAATCSNVKANNNC
SSEKYKTNCAKTCGEC
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 39 |
| 1H chemical shifts | 218 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 36 residues - 3790.266 Da.
| 1 | ALA | CYS | LYS | ASP | ASN | LEU | PRO | ALA | ALA | THR | ||||
| 2 | CYS | SER | ASN | VAL | LYS | ALA | ASN | ASN | ASN | CYS | ||||
| 3 | SER | SER | GLU | LYS | TYR | LYS | THR | ASN | CYS | ALA | ||||
| 4 | LYS | THR | CYS | GLY | GLU | CYS |
Samples:
sample_1: peptide 1 mM
sample_conditions_1: pH: 3.8; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D DQF-COSY | 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-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger A. T. et.al. - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
Analysis, CCPN - chemical shift assignment, peak picking
TOPSPIN, Bruker Biospin - processing
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
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SPARKY: Backbone
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