BMRB Entry 15983
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR15983
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Title: NMR SOLUTION STRUCTURE FOR ShK-192: A POTENT KV1.3-SPECIFIC IMMUNOSUPPRESSIVE POLYPEPTIDE PubMed: 19122005
Deposition date: 2008-10-09 Original release date: 2009-04-02
Authors: Galea, Charles
Citation: Pennington, M.; Beeton, C.; Galea, C.; Smith, B.; Chi, V.; Monaghan, K.; Garcia, A.; Rangaraju, S.; Giuffrida, A.; Plank, D.; Crossley, G.; Nugent, D.; Khaytin, I.; LeFievre, Y.; Peshenko, I.; Dixon, C.; Chauhan, S.; Orzel, A.; Inoue, T.; Hu, X.; Moore, R.; Norton, R.; Chandy, K.. "Engineering a stable and selective peptide blocker of the Kv1.3 channel in T lymphocytes" Mol. Pharmacol. 75, 762-773 (2009).
Assembly members:
ShK-192, polymer, 37 residues, 4782.929 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
ShK-192: XRSCIDTIPKSRCTAFQCKH
SXKYRLSFCRKTCGTCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 35 |
| 15N chemical shifts | 33 |
| 1H chemical shifts | 268 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | ShK-192 | 1 |
Entities:
Entity 1, ShK-192 37 residues - 4782.929 Da.
| 1 | PFX | ARG | SER | CYS | ILE | ASP | THR | ILE | PRO | LYS | ||||
| 2 | SER | ARG | CYS | THR | ALA | PHE | GLN | CYS | LYS | HIS | ||||
| 3 | SER | NLE | LYS | TYR | ARG | LEU | SER | PHE | CYS | ARG | ||||
| 4 | LYS | THR | CYS | GLY | THR | CYS | NH2 |
Samples:
sample_1: ShK-192 3.0 mM; H2O 90%; D2O 10%; sodium phosphate 10 mM
sample_2: ShK-192 3.0 mM; D2O 100%; sodium phosphate 10 mM; sodium acetate 10 mM
sample_conditions_1: ionic strength: 10 mM; pH: 4.79; pressure: 1 atm; temperature: 293 K
sample_conditions_2: ionic strength: 10 mM; pH: 4.1; pressure: 1 bar; temperature: 278 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
Software:
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - chemical shift assignment, refinement
NMR spectrometers:
- Bruker DRX 600 MHz
- Bruker AMX 500 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts