BMRB Entry 31100
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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/BMR31100
MolProbity Validation Chart
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NMR-STAR v3 text file.
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Citation: McShan, A.; Halim, M.; Jia, R.. "Antiviral Peptides Inhibiting the Main Protease of SARS-CoV-2 Investigated by Computational Screening and In-Vitro Protease Assay" .
Assembly members:
entity_1, polymer, 13 residues, 1642.983 Da.
Natural source: Common Name: common frog Taxonomy ID: 8407 Superkingdom: not available Kingdom: not available Genus/species: Rana temporaria
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: FVQWFSKFLGRIL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 37 |
| 1H chemical shifts | 85 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 13 residues - 1642.983 Da.
| 1 | PHE | VAL | GLN | TRP | PHE | SER | LYS | PHE | LEU | GLY | ||||
| 2 | ARG | ILE | LEU |
Samples:
sample_1: Temporin L 6 mM; NaCl 50 mM; sodium phosphate 20 mM
sample_conditions_1: ionic strength: 50 mM; pH: 5 pD; pressure: 1 atm; temperature: 277.15 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
Sparky, Goddard - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
Rosetta, Baker - refinement
NMR spectrometers:
- Bruker AVANCE III 800 MHz