BMRB Entry 30795
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30795
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Title: SARS-CoV-2 Envelope Protein Transmembrane Domain: Pentameric Structure Determined by Solid-State NMR
Deposition date: 2020-09-11 Original release date: 2020-09-28
Authors: Mandala, V.; Hong, M.; McKay, M.; Shcherbakov, A.; Dregni, A.
Citation: Mandala, V.; Hong, M.; McKay, M.; Shcherbakov, A.; Dregni, A.. "Structure and Drug Binding of the SARS-CoV-2 Envelope Protein in Phospholipid Bilayers" . ., .-..
Assembly members:
entity_1, polymer, 31 residues, 3362.115 Da.
Natural source: Common Name: 2019-nCoV Taxonomy ID: 2697049 Superkingdom: Viruses Kingdom: not available Genus/species: Betacoronavirus HCoV-SARS
Experimental source: Production method: recombinant technology Host organism: Escherichia coli BL21(DE3)
Entity Sequences (FASTA):
entity_1: ETGTLIVNSVLLFLAFVVFL
LVTLAILTALR
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 133 |
| 15N chemical shifts | 28 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 1 |
| 3 | unit_3 | 1 |
| 4 | unit_4 | 1 |
| 5 | unit_5 | 1 |
Entities:
Entity 1, unit_1 31 residues - 3362.115 Da.
| 1 | GLU | THR | GLY | THR | LEU | ILE | VAL | ASN | SER | VAL | ||||
| 2 | LEU | LEU | PHE | LEU | ALA | PHE | VAL | VAL | PHE | LEU | ||||
| 3 | LEU | VAL | THR | LEU | ALA | ILE | LEU | THR | ALA | LEU | ||||
| 4 | ARG |
Samples:
sample_1: SARS-CoV-2 Envelope Protein Transmembrane Domain, [U-13C; U-15N], 0.1 mg/uL; POPC 0.23 mg/uL; POPE 0.1 mg/uL; bovine PI 0.08 mg/uL; POPS 0.04 mg/uL; Cholesterol 0.04 mg/uL
sample_2: SARS-CoV-2 Envelope Protein Transmembrane Domain, [U-13C; U-15N], 0.1 mg/uL; POPC 0.23 mg/uL; POPE 0.1 mg/uL; bovine PI 0.08 mg/uL; POPS 0.04 mg/uL; Cholesterol 0.04 mg/uL; fluoro SARS-CoV-2 Envelope Protein Transmembrane Domain, [4-19F-Phe], 0.1 mg/uL
sample_3: POPC 0.23 mg/uL; POPE 0.1 mg/uL; bovine PI 0.08 mg/uL; POPS 0.04 mg/uL; Cholesterol 0.04 mg/uL; 15N SARS-CoV-2 Envelope Protein Transmembrane Domain, [U-15N], 0.1 mg/uL; 13C SARS-CoV-2 Envelope Protein Transmembrane Domain, [U-13C], 0.1 mg/uL
sample_conditions_1: ionic strength: 20 mM; pH: 7.5; pressure: 1 atm; temperature: 293 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D CC CORD | sample_1 | anisotropic | sample_conditions_1 |
| 2D NCA/NCO SPEC-CP | sample_1 | anisotropic | sample_conditions_1 |
| 3D NCACX/NCOCX/CONCA | sample_1 | anisotropic | sample_conditions_1 |
| 1D/2D 13C-19F REDOR | sample_2 | anisotropic | sample_conditions_1 |
| 2D 13C-19F SPEC-CP | sample_2 | anisotropic | sample_conditions_1 |
| 2D NHHC | sample_3 | anisotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY, NMRFAM - chemical shift assignment
TopSpin, Bruker Biospin - processing
X-PLOR NIH v2.47, Schwieters, Kuszewski, Tjandra and Clore - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE NEO 900 MHz
- Bruker AVANCE II 800 MHz
- Bruker AVANCE III HD 60 MHz