BMRB Entry 50809
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50809
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Title: SARS-Cov-2 spike receptor binding domain PubMed: 34018723
Deposition date: 2021-03-08 Original release date: 2021-06-25
Authors: Schoenle, Marta; Li, Yang; Wilson, Ian; Peti, Wolfgang; Page, Rebecca
Citation: Schoenle, Marta; Li, Yang; Yuan, Meng; Clarkson, Michael; Wilson, Ian; Peti, Wolfgang; Page, Rebecca. "NMR Based SARS-CoV-2 Antibody Screening." J. Am. Chem. Soc. 143, 7930-7934 (2021).
Assembly members:
entity_1, polymer, 199 residues, Formula weight is not available
Natural source: Common Name: SARS-CoV-2 Taxonomy ID: 2697049 Superkingdom: Viruses Kingdom: not available Genus/species: Betacoronavirus HCoV-SARS
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21
Entity Sequences (FASTA):
entity_1: MNITNLCPFGEVFNATRFAS
VYAWNRKRISNCVADYSVLY
NSASFSTFKCYGVSPTKLND
LCFTNVYADSFVIRGDEVRQ
IAPGQTGKIADYNYKLPDDF
TGCVIAWNSNNLDSKVGGNY
NYLYRLFRKSNLKPFERDIS
TEIYQAGSTPCNGVEGFNCY
FPLQSYGFQPTNGVGYQPYR
VVVLSFELLHAPATVCGPK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 469 |
| 15N chemical shifts | 165 |
| 1H chemical shifts | 165 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | SARS-Cov-2 spike receptor binding domain | 1 |
Entities:
Entity 1, SARS-Cov-2 spike receptor binding domain 199 residues - Formula weight is not available
| 1 | MET | ASN | ILE | THR | ASN | LEU | CYS | PRO | PHE | GLY | ||||
| 2 | GLU | VAL | PHE | ASN | ALA | THR | ARG | PHE | ALA | SER | ||||
| 3 | VAL | TYR | ALA | TRP | ASN | ARG | LYS | ARG | ILE | SER | ||||
| 4 | ASN | CYS | VAL | ALA | ASP | TYR | SER | VAL | LEU | TYR | ||||
| 5 | ASN | SER | ALA | SER | PHE | SER | THR | PHE | LYS | CYS | ||||
| 6 | TYR | GLY | VAL | SER | PRO | THR | LYS | LEU | ASN | ASP | ||||
| 7 | LEU | CYS | PHE | THR | ASN | VAL | TYR | ALA | ASP | SER | ||||
| 8 | PHE | VAL | ILE | ARG | GLY | ASP | GLU | VAL | ARG | GLN | ||||
| 9 | ILE | ALA | PRO | GLY | GLN | THR | GLY | LYS | ILE | ALA | ||||
| 10 | ASP | TYR | ASN | TYR | LYS | LEU | PRO | ASP | ASP | PHE | ||||
| 11 | THR | GLY | CYS | VAL | ILE | ALA | TRP | ASN | SER | ASN | ||||
| 12 | ASN | LEU | ASP | SER | LYS | VAL | GLY | GLY | ASN | TYR | ||||
| 13 | ASN | TYR | LEU | TYR | ARG | LEU | PHE | ARG | LYS | SER | ||||
| 14 | ASN | LEU | LYS | PRO | PHE | GLU | ARG | ASP | ILE | SER | ||||
| 15 | THR | GLU | ILE | TYR | GLN | ALA | GLY | SER | THR | PRO | ||||
| 16 | CYS | ASN | GLY | VAL | GLU | GLY | PHE | ASN | CYS | TYR | ||||
| 17 | PHE | PRO | LEU | GLN | SER | TYR | GLY | PHE | GLN | PRO | ||||
| 18 | THR | ASN | GLY | VAL | GLY | TYR | GLN | PRO | TYR | ARG | ||||
| 19 | VAL | VAL | VAL | LEU | SER | PHE | GLU | LEU | LEU | HIS | ||||
| 20 | ALA | PRO | ALA | THR | VAL | CYS | GLY | PRO | LYS |
Samples:
sample_1: SARS-Cov-2 spike receptor binding domain, [U-99% 13C; U-99% 15N; U-80% 2H], 450 uM; MES 20 mM; sodium chloride 50 mM
sample_conditions_1: ionic strength: 0.07 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v4.05 - collection, processing
CARA - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts