BMRB Entry 34828
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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/BMR34828
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Title: NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with (2E)-3-(1H-indol-2-yl)prop-2-enoic acid
Deposition date: 2023-06-22 Original release date: 2024-07-02
Authors: Buetikofer, M.; Orts, J.
Citation: Buetikofer, M.; Orts, J.. "NMR2 Structure of KRAS G12V (GMPPNP bound) in complex with 5-(1H-indol-2-l)piperazin-2-one" .
Assembly members:
entity_1, polymer, 169 residues, 19297.773 Da.
entity_2, non-polymer, 187.195 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 BL21(DE3)
Entity Sequences (FASTA):
entity_1: MTEYKLVVVGAVGVGKSALT
IQLIQNHFVDEYDPTIEDSY
RKQVVIDGETCLLDILDTAG
QEEYSAMRDQYMRTGEGFLC
VFAINNTKSFEDIHHYREQI
KRVKDSEDVPMVLVGNKSDL
PSRTVDTKQAQDLARSYGIP
FIETSAKTRQGVDDAFYTLV
REIRKHKEK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 2 |
| 1H chemical shifts | 15 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
Entities:
Entity 1, unit_1 169 residues - 19297.773 Da.
| 1 | MET | THR | GLU | TYR | LYS | LEU | VAL | VAL | VAL | GLY | ||||
| 2 | ALA | VAL | GLY | VAL | GLY | LYS | SER | ALA | LEU | THR | ||||
| 3 | ILE | GLN | LEU | ILE | GLN | ASN | HIS | PHE | VAL | ASP | ||||
| 4 | GLU | TYR | ASP | PRO | THR | ILE | GLU | ASP | SER | TYR | ||||
| 5 | ARG | LYS | GLN | VAL | VAL | ILE | ASP | GLY | GLU | THR | ||||
| 6 | CYS | LEU | LEU | ASP | ILE | LEU | ASP | THR | ALA | GLY | ||||
| 7 | GLN | GLU | GLU | TYR | SER | ALA | MET | ARG | ASP | GLN | ||||
| 8 | TYR | MET | ARG | THR | GLY | GLU | GLY | PHE | LEU | CYS | ||||
| 9 | VAL | PHE | ALA | ILE | ASN | ASN | THR | LYS | SER | PHE | ||||
| 10 | GLU | ASP | ILE | HIS | HIS | TYR | ARG | GLU | GLN | ILE | ||||
| 11 | LYS | ARG | VAL | LYS | ASP | SER | GLU | ASP | VAL | PRO | ||||
| 12 | MET | VAL | LEU | VAL | GLY | ASN | LYS | SER | ASP | LEU | ||||
| 13 | PRO | SER | ARG | THR | VAL | ASP | THR | LYS | GLN | ALA | ||||
| 14 | GLN | ASP | LEU | ALA | ARG | SER | TYR | GLY | ILE | PRO | ||||
| 15 | PHE | ILE | GLU | THR | SER | ALA | LYS | THR | ARG | GLN | ||||
| 16 | GLY | VAL | ASP | ASP | ALA | PHE | TYR | THR | LEU | VAL | ||||
| 17 | ARG | GLU | ILE | ARG | LYS | HIS | LYS | GLU | LYS |
Entity 2, unit_2 - C11 H9 N O2 - 187.195 Da.
| 1 | Z5I |
Samples:
sample_1: (2E)-3-(1H-indol-2-yl)prop-2-enoic acid 5 mM; KRAS G12V (GMPPNP bound), [U-98% 13C; U-98% 15N], 1 mM
sample_conditions_1: ionic strength: 130 mM; pH: 7.4 pD; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
HADDOCK, Bonvin - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III HD 600 MHz