BMRB Entry 34652
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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/BMR34652
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Title: NMR structure of a peptide deriving from SARS-CoV-2 Lineage B.1.1.7 S RBD 482-506 fragment in HFIP/H2O PubMed: 36406731
Deposition date: 2021-07-14 Original release date: 2022-07-21
Authors: Santoro, A.; Buonocore, M.; Grimaldi, M.; D'Ursi, A.M.
Citation: Buonocore, Michela; Santoro, Angelo; Grimaldi, Manuela; Covelli, Verdiana; Firoznezhad, Mohammad; Rodriquez, Manuela; Santin, Matteo; D'Ursi, Anna Maria. "Structural analysis of a simplified model reproducing SARS-CoV-2 S RBD/ACE2 binding site" Heliyon 8, e11568-e11568 (2022).
Assembly members:
entity_1, polymer, 25 residues, 2822.067 Da.
Natural source: Common Name: SARS-CoV-2 Taxonomy ID: 2697049 Superkingdom: Viruses Kingdom: not available Genus/species: Betacoronavirus HCoV-SARS
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GVEGFNCYFPLQSYGFQPTY
GVGYQ
- assigned_chemical_shifts
- spectral_peak_list
Data type | Count |
13C chemical shifts | 52 |
1H chemical shifts | 144 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 25 residues - 2822.067 Da.
1 | GLY | VAL | GLU | GLY | PHE | ASN | CYS | TYR | PHE | PRO | ||||
2 | LEU | GLN | SER | TYR | GLY | PHE | GLN | PRO | THR | TYR | ||||
3 | GLY | VAL | GLY | TYR | GLN |
Samples:
sample_1: SMIMIC-UK 2.5 mM; Hexafluoroisopropanol 50 % v/v; H2O 40 % v/v; D2O, [U-100% 2H], 10 % v/v
sample_conditions_1: ionic strength: 0 Not defined; pH: 2.5; pressure: 1 atm; temperature: 298 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRFAM-SPARKY, Lee - chemical shift assignment
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
TALOS-N, Bax - refinement
NMR spectrometers:
- Bruker AVANCE II 500 MHz