BMRB Entry 50521
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50521
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Title: hTS dUMP backbone and ILVM methyl assignments PubMed: 33486616
Deposition date: 2020-10-19 Original release date: 2021-06-30
Authors: Bonin, Jeffrey; Lee, Andrew
Citation: Bonin, Jeffrey; Lee, Andrew. "Backbone and ILVM methyl resonance assignments of human thymidylate synthase in apo and substrate bound forms." Biomol. NMR Assign. 15, 197-202 (2021).
Assembly members:
entity_1, polymer, 313 residues, Formula weight is not available
entity_UMP, non-polymer, 308.182 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: pET21a
| Data type | Count |
| . | . |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | hTS monomer, 1 | 1 |
| 2 | hTS monomer, 2 | 1 |
| 3 | UMP, 1 | 2 |
| 4 | UMP, 2 | 2 |
Entities:
Entity 1, hTS monomer, 1 313 residues - Formula weight is not available
| 1 | MET | PRO | VAL | ALA | GLY | SER | GLU | LEU | PRO | ARG | ||||
| 2 | ARG | PRO | LEU | PRO | PRO | ALA | ALA | GLN | GLU | ARG | ||||
| 3 | ASP | ALA | GLU | PRO | ARG | PRO | PRO | HIS | GLY | GLU | ||||
| 4 | LEU | GLN | TYR | LEU | GLY | GLN | ILE | GLN | HIS | ILE | ||||
| 5 | LEU | ARG | CYS | GLY | VAL | ARG | LYS | ASP | ASP | ARG | ||||
| 6 | THR | GLY | THR | GLY | THR | LEU | SER | VAL | PHE | GLY | ||||
| 7 | MET | GLN | ALA | ARG | TYR | SER | LEU | ARG | ASP | GLU | ||||
| 8 | PHE | PRO | LEU | LEU | THR | THR | LYS | ARG | VAL | PHE | ||||
| 9 | TRP | LYS | GLY | VAL | LEU | GLU | GLU | LEU | LEU | TRP | ||||
| 10 | PHE | ILE | LYS | GLY | SER | THR | ASN | ALA | LYS | GLU | ||||
| 11 | LEU | SER | SER | LYS | GLY | VAL | LYS | ILE | TRP | ASP | ||||
| 12 | ALA | ASN | GLY | SER | ARG | ASP | PHE | LEU | ASP | SER | ||||
| 13 | LEU | GLY | PHE | SER | THR | ARG | GLU | GLU | GLY | ASP | ||||
| 14 | LEU | GLY | PRO | VAL | TYR | GLY | PHE | GLN | TRP | ARG | ||||
| 15 | HIS | PHE | GLY | ALA | GLU | TYR | ARG | ASP | MET | GLU | ||||
| 16 | SER | ASP | TYR | SER | GLY | GLN | GLY | VAL | ASP | GLN | ||||
| 17 | LEU | GLN | ARG | VAL | ILE | ASP | THR | ILE | LYS | THR | ||||
| 18 | ASN | PRO | ASP | ASP | ARG | ARG | ILE | ILE | MET | CYS | ||||
| 19 | ALA | TRP | ASN | PRO | ARG | ASP | LEU | PRO | LEU | MET | ||||
| 20 | ALA | LEU | PRO | PRO | CYS | HIS | ALA | LEU | CYS | GLN | ||||
| 21 | PHE | TYR | VAL | VAL | ASN | SER | GLU | LEU | SER | CYS | ||||
| 22 | GLN | LEU | TYR | GLN | ARG | SER | GLY | ASP | MET | GLY | ||||
| 23 | LEU | GLY | VAL | PRO | PHE | ASN | ILE | ALA | SER | TYR | ||||
| 24 | ALA | LEU | LEU | THR | TYR | MET | ILE | ALA | HIS | ILE | ||||
| 25 | THR | GLY | LEU | LYS | PRO | GLY | ASP | PHE | ILE | HIS | ||||
| 26 | THR | LEU | GLY | ASP | ALA | HIS | ILE | TYR | LEU | ASN | ||||
| 27 | HIS | ILE | GLU | PRO | LEU | LYS | ILE | GLN | LEU | GLN | ||||
| 28 | ARG | GLU | PRO | ARG | PRO | PHE | PRO | LYS | LEU | ARG | ||||
| 29 | ILE | LEU | ARG | LYS | VAL | GLU | LYS | ILE | ASP | ASP | ||||
| 30 | PHE | LYS | ALA | GLU | ASP | PHE | GLN | ILE | GLU | GLY | ||||
| 31 | TYR | ASN | PRO | HIS | PRO | THR | ILE | LYS | MET | GLU | ||||
| 32 | MET | ALA | VAL |
Entity 2, UMP, 1 - C9 H13 N2 O8 P - 308.182 Da.
| 1 | UMP |
Samples:
sample_1: Human Thymidylate Synthase Apo Dimer, [U-13C; U-15N; U-2H], 0.3 mM; 2'-deoxyuridine-5'-monophosphate 2.5 mM; PO4 25 mM; NaCl 20 mM; NaN3 0.01%
sample_2: Human Thymidylate Synthase Apo Dimer, {I (13CdH3), L(13CdH3,13CdH3), V(13CgH3,13CgH3), M(U-13C)} U-[2H,15N], 0.3 mM; 2'-deoxyuridine-5'-monophosphate 3 mM; PO4 25 mM; NaCl 20 mM; NaN3 0.01%
sample_conditions_1: pH: 7.5; temperature: 298.1 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| dUMP_hsqc.nv | sample_1 | isotropic | sample_conditions_1 |
| dUMP_hncocacb.nv | sample_1 | isotropic | sample_conditions_1 |
| dUMP_hncoca.nv | sample_1 | isotropic | sample_conditions_1 |
| dUMP_hnco.nv | sample_1 | isotropic | sample_conditions_1 |
| dUMP_hnca.nv | sample_1 | isotropic | sample_conditions_1 |
| dUMP_hncacb.nv | sample_1 | isotropic | sample_conditions_1 |
| hTS_dUMP_ILVM_CCnoesy.nv | sample_2 | isotropic | sample_conditions_1 |
| hTS_dUMP_ILVM_hmqc.nv | sample_2 | isotropic | sample_conditions_1 |
| dUMP_hncaco.nv | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRViewJ - chemical shift assignment, peak picking
NMRPipe - processing
NMR spectrometers:
- Bruker AVANCE III 850 MHz
- Bruker AVANCE III 600 MHz