BMRB Entry 30953
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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/BMR30953
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Title: Native mu-conotoxin KIIIA isomer PubMed: 35167877
Deposition date: 2021-09-23 Original release date: 2022-05-16
Authors: Schroeder, C.; Tran, H.
Citation: Tran, H.; McMahon, K.; Deuis, J.; Vetter, I.; Schroeder, C.. "Structural and functional insights into the inhibition of human voltage-gated sodium channels by mu-conotoxin KIIIA disulfide isomers" J. Biol. Chem. 298, 101728-101728 (2022).
Assembly members:
entity_1, polymer, 17 residues, 1893.228 Da.
Natural source: Common Name: Kinoshita's cone Taxonomy ID: 376876 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Conus kinoshitai
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: CCNCSSKWCRDHSRCCX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 39 |
| 15N chemical shifts | 17 |
| 1H chemical shifts | 90 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 17 residues - 1893.228 Da.
| 1 | CYS | CYS | ASN | CYS | SER | SER | LYS | TRP | CYS | ARG | ||||
| 2 | ASP | HIS | SER | ARG | CYS | CYS | NH2 |
Samples:
sample_1: KIIIA 2.0 mg/mL
sample_2: KIIIA 2.0 mg/mL
sample_conditions_1: ionic strength: 0 Not defined; pH: 3; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 0 Not defined; pH: 3; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | anisotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | anisotropic | sample_conditions_2 |
Software:
CcpNmr Analysis vCCPNMR Analysis 2.4.1, CCPN, University of Cambridge, Cambridge, UK - chemical shift assignment, peak picking
TopSpin vTopSpin 3.5, Bruker Biospin - collection
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts