BMRB Entry 51149
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51149
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Title: DENV2 S135A NS3pro/NS2B chemical shifts PubMed: 35149939
Deposition date: 2021-10-21 Original release date: 2022-02-18
Authors: Agback, Peter; Lesovoy, Dmitry; Han, Xiao; Sun, Renhua; Sandalova, Tatyana; Agback, Tatiana; Achour, Adnane; Orekhov, Vladislav
Citation: Agback, Peter; Lesovoy, Dmitry; Han, Xiao; Sun, Renhua; Sandalova, Tatyana; Agback, Tatiana; Achour, Adnane; Orekhov, Vladislav. "1H, 13C and 15N resonance assignment of backbone and IVL-methyl side chain of the S135A mutant NS3pro/NS2B protein of Dengue II virus reveals unique secondary structure features in solution" Biomol. NMR Assignments 16, 135-145 (2022).
Assembly members:
entity_1, polymer, 185 residues, Formula weight is not available
entity_2, polymer, 51 residues, Formula weight is not available
Natural source: Common Name: Dengue virus 2 Taxonomy ID: 11051 Superkingdom: Viruses Kingdom: not available Genus/species: Flavivirus Dengue virus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET21b
Entity Sequences (FASTA):
entity_1: AGVLWDVPSPPPVGKAELED
GAYRIKQKGILGYSQIGAGV
YKEGTFHTMWHVTRGAVLMH
KGKRIEPSWADVKKDLISYG
GGWKLEGEWKEGEEVQVLAL
EPGKNPRAVQTKPGLFKTNT
GTIGAVSLDFSPGTAGSPIV
DKKGKVVGLYGNGVVTRSGA
YVSAIAQTEKSIEDNPEIED
DIFRK
entity_2: HMLEADLELERAADVRWEEQ
AEISGSSPILSITISEDGSM
SIKNEEEEQTL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 721 |
| 15N chemical shifts | 216 |
| 1H chemical shifts | 642 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | NS3pro | 1 |
| 2 | NS2B | 2 |
Entities:
Entity 1, NS3pro 185 residues - Formula weight is not available
| 1 | ALA | GLY | VAL | LEU | TRP | ASP | VAL | PRO | SER | PRO | ||||
| 2 | PRO | PRO | VAL | GLY | LYS | ALA | GLU | LEU | GLU | ASP | ||||
| 3 | GLY | ALA | TYR | ARG | ILE | LYS | GLN | LYS | GLY | ILE | ||||
| 4 | LEU | GLY | TYR | SER | GLN | ILE | GLY | ALA | GLY | VAL | ||||
| 5 | TYR | LYS | GLU | GLY | THR | PHE | HIS | THR | MET | TRP | ||||
| 6 | HIS | VAL | THR | ARG | GLY | ALA | VAL | LEU | MET | HIS | ||||
| 7 | LYS | GLY | LYS | ARG | ILE | GLU | PRO | SER | TRP | ALA | ||||
| 8 | ASP | VAL | LYS | LYS | ASP | LEU | ILE | SER | TYR | GLY | ||||
| 9 | GLY | GLY | TRP | LYS | LEU | GLU | GLY | GLU | TRP | LYS | ||||
| 10 | GLU | GLY | GLU | GLU | VAL | GLN | VAL | LEU | ALA | LEU | ||||
| 11 | GLU | PRO | GLY | LYS | ASN | PRO | ARG | ALA | VAL | GLN | ||||
| 12 | THR | LYS | PRO | GLY | LEU | PHE | LYS | THR | ASN | THR | ||||
| 13 | GLY | THR | ILE | GLY | ALA | VAL | SER | LEU | ASP | PHE | ||||
| 14 | SER | PRO | GLY | THR | ALA | GLY | SER | PRO | ILE | VAL | ||||
| 15 | ASP | LYS | LYS | GLY | LYS | VAL | VAL | GLY | LEU | TYR | ||||
| 16 | GLY | ASN | GLY | VAL | VAL | THR | ARG | SER | GLY | ALA | ||||
| 17 | TYR | VAL | SER | ALA | ILE | ALA | GLN | THR | GLU | LYS | ||||
| 18 | SER | ILE | GLU | ASP | ASN | PRO | GLU | ILE | GLU | ASP | ||||
| 19 | ASP | ILE | PHE | ARG | LYS |
Entity 2, NS2B 51 residues - Formula weight is not available
| 1 | HIS | MET | LEU | GLU | ALA | ASP | LEU | GLU | LEU | GLU | ||||
| 2 | ARG | ALA | ALA | ASP | VAL | ARG | TRP | GLU | GLU | GLN | ||||
| 3 | ALA | GLU | ILE | SER | GLY | SER | SER | PRO | ILE | LEU | ||||
| 4 | SER | ILE | THR | ILE | SER | GLU | ASP | GLY | SER | MET | ||||
| 5 | SER | ILE | LYS | ASN | GLU | GLU | GLU | GLU | GLN | THR | ||||
| 6 | LEU |
Samples:
sample_1: NS3pro, [U-99% 13C; U-99% 15N], 0.8 mM; NS2B, [U-99% 13C; U-99% 15N], 0.8 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; NaN3 0.02%
sample_2: NS3pro, [U-100% 13C; U-100% 15N; U-80% 2H], 0.7 mM; NS2B, [U-100% 13C; U-100% 15N; U-80% 2H], 0.7 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; NaN3 0.02%
sample_3: NS3pro, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 0.4 mM; NS2B, [U-13C; U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val], 0.4 mM; MES 20 mM; NaCl 100 mM; CaCl2 5 mM; NaN3 0.02%
sample_conditions_1: ionic strength: 0.125 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCANH | sample_2 | isotropic | sample_conditions_1 |
| HMCM(CGCB)CA | sample_3 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.5 - collection
CcpNMR - chemical shift assignment
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE III 600 MHz
- Bruker AVANCE III 800 MHz
- Bruker AVANCE III 900 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts