BMRB Entry 50870
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50870
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Title: NUDT9 - ADPR complex PubMed: 34189846
Deposition date: 2021-04-02 Original release date: 2021-07-14
Authors: Gattkowski, Ellen; Rutherford, Trevor; Moeckl, Franziska; Sander, Simon; Fliegert, Ralf; Tidow, Henning
Citation: Gattkowski, Ellen; Rutherford, Trevor; Moeckl, Franziska; Sander, Simon; Fliegert, Ralf; Tidow, Henning. "Analysis of ligand binding and resulting conformational changes in pyrophosphatase NUDT9" FEBS J. 288, 6769-6782 (2021).
Assembly members:
entity_1, polymer, 288 residues, Formula weight is not available
entity_APR, non-polymer, 559.316 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: pET51b
Entity Sequences (FASTA):
entity_1: MENSHNKARTSPYPGSKVER
SQVPNEKVGWLVEWQDYKPV
EYTAVSVLAGPRWADPQISE
SNFSPKFNEKDGHVERKSKN
GLYEIENGRPRNPAGRTGLV
GRGLLGRWGPNHAADPIITR
WKRDSSGNKIMHPVSGKHIL
QFVAIKRKDCGEWAIPGGMV
DPGEKISATLKRILGEEALN
SLQKTSAEKREIEEKLHKLF
SQDHLVIYKGYVDDPRNTDN
AWMETEAVNYHDETGEIMDN
LMLEAGDDAGKVKWVDINDK
LKLYASHSQFIKLVAEKRDA
HWENLYFQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 747 |
| 15N chemical shifts | 231 |
| 1H chemical shifts | 231 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | NUDT9 | 1 |
| 2 | ADPR | 2 |
Entities:
Entity 1, NUDT9 288 residues - Formula weight is not available
| 1 | MET | GLU | ASN | SER | HIS | ASN | LYS | ALA | ARG | THR | ||||
| 2 | SER | PRO | TYR | PRO | GLY | SER | LYS | VAL | GLU | ARG | ||||
| 3 | SER | GLN | VAL | PRO | ASN | GLU | LYS | VAL | GLY | TRP | ||||
| 4 | LEU | VAL | GLU | TRP | GLN | ASP | TYR | LYS | PRO | VAL | ||||
| 5 | GLU | TYR | THR | ALA | VAL | SER | VAL | LEU | ALA | GLY | ||||
| 6 | PRO | ARG | TRP | ALA | ASP | PRO | GLN | ILE | SER | GLU | ||||
| 7 | SER | ASN | PHE | SER | PRO | LYS | PHE | ASN | GLU | LYS | ||||
| 8 | ASP | GLY | HIS | VAL | GLU | ARG | LYS | SER | LYS | ASN | ||||
| 9 | GLY | LEU | TYR | GLU | ILE | GLU | ASN | GLY | ARG | PRO | ||||
| 10 | ARG | ASN | PRO | ALA | GLY | ARG | THR | GLY | LEU | VAL | ||||
| 11 | GLY | ARG | GLY | LEU | LEU | GLY | ARG | TRP | GLY | PRO | ||||
| 12 | ASN | HIS | ALA | ALA | ASP | PRO | ILE | ILE | THR | ARG | ||||
| 13 | TRP | LYS | ARG | ASP | SER | SER | GLY | ASN | LYS | ILE | ||||
| 14 | MET | HIS | PRO | VAL | SER | GLY | LYS | HIS | ILE | LEU | ||||
| 15 | GLN | PHE | VAL | ALA | ILE | LYS | ARG | LYS | ASP | CYS | ||||
| 16 | GLY | GLU | TRP | ALA | ILE | PRO | GLY | GLY | MET | VAL | ||||
| 17 | ASP | PRO | GLY | GLU | LYS | ILE | SER | ALA | THR | LEU | ||||
| 18 | LYS | ARG | ILE | LEU | GLY | GLU | GLU | ALA | LEU | ASN | ||||
| 19 | SER | LEU | GLN | LYS | THR | SER | ALA | GLU | LYS | ARG | ||||
| 20 | GLU | ILE | GLU | GLU | LYS | LEU | HIS | LYS | LEU | PHE | ||||
| 21 | SER | GLN | ASP | HIS | LEU | VAL | ILE | TYR | LYS | GLY | ||||
| 22 | TYR | VAL | ASP | ASP | PRO | ARG | ASN | THR | ASP | ASN | ||||
| 23 | ALA | TRP | MET | GLU | THR | GLU | ALA | VAL | ASN | TYR | ||||
| 24 | HIS | ASP | GLU | THR | GLY | GLU | ILE | MET | ASP | ASN | ||||
| 25 | LEU | MET | LEU | GLU | ALA | GLY | ASP | ASP | ALA | GLY | ||||
| 26 | LYS | VAL | LYS | TRP | VAL | ASP | ILE | ASN | ASP | LYS | ||||
| 27 | LEU | LYS | LEU | TYR | ALA | SER | HIS | SER | GLN | PHE | ||||
| 28 | ILE | LYS | LEU | VAL | ALA | GLU | LYS | ARG | ASP | ALA | ||||
| 29 | HIS | TRP | GLU | ASN | LEU | TYR | PHE | GLN |
Entity 2, ADPR - C15 H23 N5 O14 P2 - 559.316 Da.
| 1 | APR |
Samples:
sample_1: NUDT9, [U-13C; U-15N; U-2H], 233 uM; ADP ribose 1 mM; D2O, [U-99% 2H], 5%; HEPES 20 mM; sodium chloride 150 mM; calcium chloride 5 mM
sample_conditions_1: ionic strength: 174 mM; pH: 7.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N BEST-TROSY | sample_1 | isotropic | sample_conditions_1 |
| 3D trHNCACO | sample_1 | isotropic | sample_conditions_1 |
| 3D trHNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D trHNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D trHNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D trHN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
| 3D trHN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.6.0 - collection
TOPSPIN v3.2 - processing
NMRFAM-SPARKY v1.3 - peak picking
MARS v1.1 - chemical shift assignment
NMR spectrometers:
- Bruker Avance II+ 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts