BMRB Entry 17882
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR17882
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Title: Solution Structure of CssII PubMed: 22251893
Deposition date: 2011-08-24 Original release date: 2012-02-13
Authors: del Rio-Portilla, F.; Saucedo, A.; Corzo, G.; Delepierre, M.; Possani, L.
Citation: Saucedo, Alma; del Rio-Portilla, Federico; Picco, Cristiana; Estrada, Georgina; Prestipino, Gianfranco; Possani, Lourival; Delepierre, Muriel; Corzo, Gerardo. "Solution structure of native and recombinant expressed toxin CssII from the venom of the scorpion Centruroides suffusus suffusus, and their effects on Nav1.5 Sodium channels" Biochim. Biophys. Acta. 1824, 478-487 (2012).
Assembly members:
CssII, polymer, 66 residues, 7555.667 Da.
NHE, non-polymer, 207.290 Da.
Natural source: Common Name: Mexican scorpion Taxonomy ID: 6881 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Coelomata Centruroides suffusus
Experimental source: Production method: purified from the natural source Host organism: Centruroides suffusus suffusus
Entity Sequences (FASTA):
CssII: KEGYLVSKSTGCKYECLKLG
DNDYCLRECKQQYGKSSGGY
CYAFACWCTHLYEQAVVWPL
PNKTCN
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 391 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | CssII | 1 |
| 2 | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID | 2 |
Entities:
Entity 1, CssII 66 residues - 7555.667 Da.
| 1 | LYS | GLU | GLY | TYR | LEU | VAL | SER | LYS | SER | THR | ||||
| 2 | GLY | CYS | LYS | TYR | GLU | CYS | LEU | LYS | LEU | GLY | ||||
| 3 | ASP | ASN | ASP | TYR | CYS | LEU | ARG | GLU | CYS | LYS | ||||
| 4 | GLN | GLN | TYR | GLY | LYS | SER | SER | GLY | GLY | TYR | ||||
| 5 | CYS | TYR | ALA | PHE | ALA | CYS | TRP | CYS | THR | HIS | ||||
| 6 | LEU | TYR | GLU | GLN | ALA | VAL | VAL | TRP | PRO | LEU | ||||
| 7 | PRO | ASN | LYS | THR | CYS | ASN |
Entity 2, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID - C8 H17 N O3 S - 207.290 Da.
| 1 | NHE |
Samples:
sample_1: CssII mM; H2O 90%; H2O 10%
sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| DQFCOSY | sample_1 | isotropic | sample_conditions_1 |
| TOCSY | sample_1 | isotropic | sample_conditions_1 |
| NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
Molmol, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax, Guntert, Mumenthaler and Wuthrich, Keller and Wuthrich, Koradi, Billeter and Wuthrich - chemical shift assignment, collection, data analysis, geometry optimization, processing
NMR spectrometers:
- Varian VXRS 600 MHz