BMRB Entry 50774
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50774
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Title: Full assignment of 13C,15N-labeled Mg2+-free oncogenic mutant human KRas4B-G12C(1-169) bound to GDP in open conformation at physiological pH PubMed: 35781716
Deposition date: 2021-02-17 Original release date: 2022-07-05
Authors: Palfy, Gyula; Akontz-Kiss, Hanna; Vida, Istvan; Perczel, Andras
Citation: Palfy, Gyula; Menyhard, Dora; Akontz-Kiss, Hanna; Vida, Istvan; Batta, Gyula; Toke, Orsolya; Perczel, Andras. "The Importance of Mg2+-free State in Nucleotide Exchange of Oncogenic K-Ras Mutants" Chemistry 28, e202201449-e202201449 (2022).
Assembly members:
entity_1, polymer, 171 residues, Formula weight is not available
entity_GDP, non-polymer, 443.201 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: BL21
Entity Sequences (FASTA):
entity_1: GHMTEYKLVVVGACGVGKSA
LTIQLIQNHFVDEYDPTIED
SYRKQVVIDGETCLLDILDT
AGQEEYSAMRDQYMRTGEGF
LCVFAINNTKSFEDIHHYRE
QIKRVKDSEDVPMVLVGNKC
DLPSRTVDTKQAQDLARSYG
IPFIETSAKTRQGVDDAFYT
LVREIRKHKEK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 597 |
| 15N chemical shifts | 163 |
| 1H chemical shifts | 226 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | KRas-G12C | 1 |
| 2 | GDP | 2 |
Entities:
Entity 1, KRas-G12C 171 residues - Formula weight is not available
| 1 | GLY | HIS | MET | THR | GLU | TYR | LYS | LEU | VAL | VAL | ||||
| 2 | VAL | GLY | ALA | CYS | GLY | VAL | GLY | LYS | SER | ALA | ||||
| 3 | LEU | THR | ILE | GLN | LEU | ILE | GLN | ASN | HIS | PHE | ||||
| 4 | VAL | ASP | GLU | TYR | ASP | PRO | THR | ILE | GLU | ASP | ||||
| 5 | SER | TYR | ARG | LYS | GLN | VAL | VAL | ILE | ASP | GLY | ||||
| 6 | GLU | THR | CYS | LEU | LEU | ASP | ILE | LEU | ASP | THR | ||||
| 7 | ALA | GLY | GLN | GLU | GLU | TYR | SER | ALA | MET | ARG | ||||
| 8 | ASP | GLN | TYR | MET | ARG | THR | GLY | GLU | GLY | PHE | ||||
| 9 | LEU | CYS | VAL | PHE | ALA | ILE | ASN | ASN | THR | LYS | ||||
| 10 | SER | PHE | GLU | ASP | ILE | HIS | HIS | TYR | ARG | GLU | ||||
| 11 | GLN | ILE | LYS | ARG | VAL | LYS | ASP | SER | GLU | ASP | ||||
| 12 | VAL | PRO | MET | VAL | LEU | VAL | GLY | ASN | LYS | CYS | ||||
| 13 | ASP | LEU | PRO | SER | ARG | THR | VAL | ASP | THR | LYS | ||||
| 14 | GLN | ALA | GLN | ASP | LEU | ALA | ARG | SER | TYR | GLY | ||||
| 15 | ILE | PRO | PHE | ILE | GLU | THR | SER | ALA | LYS | THR | ||||
| 16 | ARG | GLN | GLY | VAL | ASP | ASP | ALA | PHE | TYR | THR | ||||
| 17 | LEU | VAL | ARG | GLU | ILE | ARG | LYS | HIS | LYS | GLU | ||||
| 18 | LYS |
Entity 2, GDP - C10 H15 N5 O11 P2 - 443.201 Da.
| 1 | GDP |
Samples:
sample_1: Mg2+-free KRas-G12C-GDP, [U-100% 13C; U-100% 15N], 1 mM; EDTA 10 mM; D2O, [U-100% 2H], 10%; DSS 1%; NaCl 137 mM; KCl 2.7 mM; Na2HPO4 10 mM; KH2PO4 1.8 mM
sample_conditions_1: ionic strength: 0.15 M; pH: 7.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D BEST-TROSY HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D BEST-TROSY HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
| 3D BEST-TROSY HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D BEST-TROSY HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D BEST-TROSY HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D BEST-TROSY HN(CO)CACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.6 - collection, processing
CARA - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts