BMRB Entry 25300
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25300
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: Perekalin, Dmitry; Novikov, Valentin; Pavlov, Alexander; Ivanov, Igor; Anisimova, Natalia; Kopylov, Alexey; Volkov, Dmitry; Seregina, Irina; Bolshov, Michail; Kudinov, Alexander. "Selective ruthenium labeling of the tryptophan residue in the bee venom Peptide melittin" Chemistry 21, 4923-4925 (2015).
PubMed: 25688543
Assembly members:
Ru-melittin, polymer, 26 residues, 3028.938 Da.
[(1,2,3,4,5-eta)-cyclopentadienyl][(1,2,3,4,4a,8a-eta)-naphthalene-1,2,3,4-tetrayl]ruthenium, non-polymer, 285.262 Da.
Natural source: Common Name: honey bee Taxonomy ID: 7460 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Apis Mellifera
Experimental source: Production method: purified from the natural source Host organism: bee
Entity Sequences (FASTA):
Ru-melittin: GIGAVLKVLTTGLPALISWI
KRKRQQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 22 |
| 1H chemical shifts | 174 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity | 1 |
| 2 | entity_3UQ | 2 |
Entities:
Entity 1, entity 26 residues - 3028.938 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 |
Entity 2, entity_3UQ - C15 H13 Ru - 285.262 Da.
| 1 | 3UQ |
Samples:
sample_1: entity 6 ± 1 mM; CD3OH 100 ± 1 %
sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS_SOLVE, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
NMR spectrometers:
- Bruker Avance 600 MHz