BMRB Entry 30481
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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/BMR30481
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Title: Recombinant melittin PubMed: 29668274
Deposition date: 2018-06-14 Original release date: 2019-04-03
Authors: Ramirez, L.; Pande, J.; Shekhtman, A.
Citation: Ramirez, L.; Pande, J.; Shekhtman, A.; Ramirez, L.; Shekhtman, A.; Pande, J.. "Nuclear Magnetic Resonance-Based Structural Characterization and Backbone Dynamics of Recombinant Bee Venom Melittin." Biochemistry 57, 2775-2785 (2018).
Assembly members:
Melittin, polymer, 26 residues, 2852.487 Da.
Natural source: Common Name: Honeybee Taxonomy ID: 7460 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Apis mellifera
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Melittin: GIGAVLKVLTTGLPALISWI
KRKRQQ
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 93 |
| 15N chemical shifts | 26 |
| 1H chemical shifts | 202 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 26 residues - 2852.487 Da.
| 1 | GLY | ILE | GLY | ALA | VAL | LEU | LYS | VAL | LEU | THR | ||||
| 2 | THR | GLY | LEU | PRO | ALA | LEU | ILE | SER | TRP | ILE | ||||
| 3 | LYS | ARG | LYS | ARG | GLN | GLN |
Samples:
sample_1: melittin, [U-95% 13C; U-95% 15N], 0.05 mM; glycerol, [U-2H], 10 % v/v; potassium phosphate buffer 10 mM
sample_2: Melittin, [U-95% 13C; U-95% 15N], 0.050 mM; potassium phosphate buffer 10 mM
sample_conditions_1: ionic strength: 10 mM; pH: 7; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 10 mM; pH: 7; pressure: 1 atm; temperature: 285 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_2 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_2 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aliphatic | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
Software:
CYANA v3.98, Guntert, Mumenthaler and Wuthrich - structure calculation
YASARA v18.4.24, Krieger and Vriend - refinement
CARA v1.9.1, Keller and Wuthrich - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AvanceII 700 MHz
- Bruker AvanceIII 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts