BMRB Entry 50780
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50780
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Title: Partial assignment of the dimeric SARS-CoV-2 Main Protease PubMed: 34570415
Deposition date: 2021-02-19 Original release date: 2021-09-28
Authors: Boll, Emmanuelle; Cantrelle, Francois-xavier; Hanoulle, Xavier
Citation: Cantrelle, Francois-xavier; Boll, Emmanuelle; Brier, Lucile; Moschidi, Danai; Belouzard, Sandrine; Landry, Valerie; Leroux, Florence; Dewitte, Frederique; Landrieu, Isabelle; Dubuisson, Jean; Deprez, Benoit; Charton, Julie; Hanoulle, Xavier. "NMR spectroscopy of the main protease of SARS-CoV-2 and fragment-based screening identify three protein hotspots and an antiviral fragment" Angew. Chem. Int. Ed. Engl. 60, 25428-25435 (2021).
Assembly members:
entity_1, polymer, 306 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: pHIS-SUMO
Entity Sequences (FASTA):
entity_1: SGFRKMAFPSGKVEGCMVQV
TCGTTTLNGLWLDDVVYCPR
HVICTSEDMLNPNYEDLLIR
KSNHNFLVQAGNVQLRVIGH
SMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNG
SPSGVYQCAMRPNFTIKGSF
LNGSCGSVGFNIDYDCVSFC
YMHHMELPTGVHAGTDLEGN
FYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFL
NRFTTTLNDFNLVAMKYNYE
PLTQDHVDILGPLSAQTGIA
VLDMCASLKELLQNGMNGRT
ILGSALLEDEFTPFDVVRQC
SGVTFQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 680 |
| 15N chemical shifts | 185 |
| 1H chemical shifts | 185 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | 3CLpro dimeric, chain 1 | 1 |
| 2 | 3CLpro dimeric, chain 2 | 1 |
Entities:
Entity 1, 3CLpro dimeric, chain 1 306 residues - Formula weight is not available
| 1 | SER | GLY | PHE | ARG | LYS | MET | ALA | PHE | PRO | SER | ||||
| 2 | GLY | LYS | VAL | GLU | GLY | CYS | MET | VAL | GLN | VAL | ||||
| 3 | THR | CYS | GLY | THR | THR | THR | LEU | ASN | GLY | LEU | ||||
| 4 | TRP | LEU | ASP | ASP | VAL | VAL | TYR | CYS | PRO | ARG | ||||
| 5 | HIS | VAL | ILE | CYS | THR | SER | GLU | ASP | MET | LEU | ||||
| 6 | ASN | PRO | ASN | TYR | GLU | ASP | LEU | LEU | ILE | ARG | ||||
| 7 | LYS | SER | ASN | HIS | ASN | PHE | LEU | VAL | GLN | ALA | ||||
| 8 | GLY | ASN | VAL | GLN | LEU | ARG | VAL | ILE | GLY | HIS | ||||
| 9 | SER | MET | GLN | ASN | CYS | VAL | LEU | LYS | LEU | LYS | ||||
| 10 | VAL | ASP | THR | ALA | ASN | PRO | LYS | THR | PRO | LYS | ||||
| 11 | TYR | LYS | PHE | VAL | ARG | ILE | GLN | PRO | GLY | GLN | ||||
| 12 | THR | PHE | SER | VAL | LEU | ALA | CYS | TYR | ASN | GLY | ||||
| 13 | SER | PRO | SER | GLY | VAL | TYR | GLN | CYS | ALA | MET | ||||
| 14 | ARG | PRO | ASN | PHE | THR | ILE | LYS | GLY | SER | PHE | ||||
| 15 | LEU | ASN | GLY | SER | CYS | GLY | SER | VAL | GLY | PHE | ||||
| 16 | ASN | ILE | ASP | TYR | ASP | CYS | VAL | SER | PHE | CYS | ||||
| 17 | TYR | MET | HIS | HIS | MET | GLU | LEU | PRO | THR | GLY | ||||
| 18 | VAL | HIS | ALA | GLY | THR | ASP | LEU | GLU | GLY | ASN | ||||
| 19 | PHE | TYR | GLY | PRO | PHE | VAL | ASP | ARG | GLN | THR | ||||
| 20 | ALA | GLN | ALA | ALA | GLY | THR | ASP | THR | THR | ILE | ||||
| 21 | THR | VAL | ASN | VAL | LEU | ALA | TRP | LEU | TYR | ALA | ||||
| 22 | ALA | VAL | ILE | ASN | GLY | ASP | ARG | TRP | PHE | LEU | ||||
| 23 | ASN | ARG | PHE | THR | THR | THR | LEU | ASN | ASP | PHE | ||||
| 24 | ASN | LEU | VAL | ALA | MET | LYS | TYR | ASN | TYR | GLU | ||||
| 25 | PRO | LEU | THR | GLN | ASP | HIS | VAL | ASP | ILE | LEU | ||||
| 26 | GLY | PRO | LEU | SER | ALA | GLN | THR | GLY | ILE | ALA | ||||
| 27 | VAL | LEU | ASP | MET | CYS | ALA | SER | LEU | LYS | GLU | ||||
| 28 | LEU | LEU | GLN | ASN | GLY | MET | ASN | GLY | ARG | THR | ||||
| 29 | ILE | LEU | GLY | SER | ALA | LEU | LEU | GLU | ASP | GLU | ||||
| 30 | PHE | THR | PRO | PHE | ASP | VAL | VAL | ARG | GLN | CYS | ||||
| 31 | SER | GLY | VAL | THR | PHE | GLN |
Samples:
sample_1: 3CLpro dimeric, [U-13C; U-15N; U-2H], 530 uM; sodium phosphate 50 mM; sodium chloride 40 mM; EDTA 0.1 mM; D2O 5%; THP 3 mM; TSP 100 uM
sample_2: 3CLpro dimeric, [U-13C; U-15N; U-2H], 530 uM; sodium phosphate 50 mM; sodium chloride 40 mM; EDTA 0.1 mM; D2O 5%; THP 3 mM; TSP 100 uM; Boceprevir 2 mM; DMSO 3%
sample_3: 3CLpro dimeric, [U-13C; U-15N; U-2H], 440 uM; sodium phosphate 50 mM; sodium chloride 40 mM; EDTA 0.1 mM; D2O 5%; THP 3 mM; TSP 100 uM
sample_conditions_1: ionic strength: 50 mM; pH: 6.8; pressure: 1 atm; temperature: 305 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA TROSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB TROSY | sample_2 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB TROSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_3 | isotropic | sample_conditions_1 |
| 3D HNCACB TROSY | sample_3 | isotropic | sample_conditions_1 |
| 3D HN(CO)CACB TROSY | sample_3 | isotropic | sample_conditions_1 |
| 3D HNCO TROSY | sample_3 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v4.07 - collection
NMRPipe - processing
qMDD - processing
CcpNMR v2.5.1 - chemical shift assignment, data analysis, peak picking
NMR spectrometers:
- Bruker AVANCE NEO 900 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts