BMRB Entry 31174
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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/BMR31174
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: Jia, R.; McShan, A.. "Design and Development of Temporin L Analogues to Inhibit the Main Protease of SARS-CoV-2" .
Assembly members:
entity_1, polymer, 15 residues, 1904.217 Da.
Natural source: Common Name: common frog Taxonomy ID: 8407 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rana temporaria
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: SAYWQWFSKFLGRIL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 41 |
| 1H chemical shifts | 93 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 15 residues - 1904.217 Da.
| 1 | SER | ALA | TYR | TRP | GLN | TRP | PHE | SER | LYS | PHE | ||||
| 2 | LEU | GLY | ARG | ILE | LEU |
Samples:
sample_1: TLP-2 10 mg/mL
sample_conditions_1: ionic strength: 50 mM; pH: 5; pressure: 1 atm; temperature: 277.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
Sparky, Goddard - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III HD 800 MHz