BMRB Entry 19542
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19542
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Title: Mambalgin-2 PubMed: 24323786
Deposition date: 2013-10-08 Original release date: 2014-01-02
Authors: Schroeder, Christina; Rash, Lachlan; Vilas-Farr s, Xavier; Rosengren, Johan; Mobli, Mehdi; King, Glenn; Alewood, Paul; Craik, David; Durek, Thomas
Citation: Schroeder, Christina; Rash, Lachlan; Vila-Farres, Xavier; Rosengren, K. Johan; Mobli, Mehdi; King, Glenn; Alewood, Paul; Craik, David; Durek, Thomas. "Chemical Synthesis, 3D Structure, and ASIC Binding Site of the Toxin Mambalgin-2." Angew. Chem. Int. Ed. Engl. 53, 1017-1020 (2014).
Assembly members:
entity, polymer, 57 residues, 6558.660 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 Host organism: N/A
Entity Sequences (FASTA):
entity: LKCFQHGKVVTCHRDMKFCY
HNTGMPFRNLKLILQGCSSS
CSETENNKCCSTDRCNK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 143 |
| 15N chemical shifts | 58 |
| 1H chemical shifts | 371 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Mambalgin-2 | 1 |
Entities:
Entity 1, Mambalgin-2 57 residues - 6558.660 Da.
| 1 | LEU | LYS | CYS | PHE | GLN | HIS | GLY | LYS | VAL | VAL | ||||
| 2 | THR | CYS | HIS | ARG | ASP | MET | LYS | PHE | CYS | TYR | ||||
| 3 | HIS | ASN | THR | GLY | MET | PRO | PHE | ARG | ASN | LEU | ||||
| 4 | LYS | LEU | ILE | LEU | GLN | GLY | CYS | SER | SER | SER | ||||
| 5 | CYS | SER | GLU | THR | GLU | ASN | ASN | LYS | CYS | CYS | ||||
| 6 | SER | THR | ASP | ARG | CYS | ASN | LYS |
Samples:
sample_1: Mambalgin-2 0.2 mM; H2O 90%; D2O 10%
sample_2: Mambalgin-2 0.2 mM; D2O 100%
sample_conditions_1: pH: 3.6; pressure: 1 atm; temperature: 298 K
sample_conditions_2: pH: 3.6; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D ECOSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
Software:
TOPSPIN, Bruker Biospin - collection
XEASY, Bartels et al. - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure solution
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts