BMRB Entry 27597
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27597
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Title: Backbone 1H, 13C, and 15N Chemical Shift Assignments for p53TAD in complex with S100A4 PubMed: 32511842
Deposition date: 2018-09-04 Original release date: 2022-02-02
Authors: F. Dudas, Erika; Bodor, Andrea; Sebak, Fanni
Citation: Dudas, Erika; Palfy, Gyula; Menyhard, Dora; Sebak, Fanni; Ecsedi, Peter; Nyitray, Laszlo; Bodor, Andrea. "Tumor-Suppressor p53TAD1-60 Forms a Fuzzy Complex with Metastasis-Associated S100A4: Structural Insights and Dynamics by an NMR/MD Approach" Chembiochem 21, 3087-3095 (2020).
Assembly members:
p53_TAD, polymer, 62 residues, Formula weight is not available
S100A4, polymer, 104 residues, Formula weight is not available
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: not known
Entity Sequences (FASTA):
p53_TAD: GSMEEPQSDPSVEPPLSQET
FSDLWKLLPENNVLSPLPSQ
AMDDLMLSPNNIEQWFTEDP
GP
S100A4: GSHMACPLEKALDVMVSTFH
KYSGKEGDKFKLNKSELKEL
LTRELPSFLGKRTDEAAFQK
LMSNLDSNRDNEVDFQEYCV
FLSCIAMMCNEFFEGFPDKQ
PRKK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 110 |
| 15N chemical shifts | 46 |
| 1H chemical shifts | 236 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | p53TAD | 1 |
| 2 | S100A4, chain 1 | 2 |
| 3 | S100A4, chain 2 | 2 |
Entities:
Entity 1, p53TAD 62 residues - Formula weight is not available
Residues -1-0 represent a non-native affinity tag
| 1 | GLY | SER | MET | GLU | GLU | PRO | GLN | SER | ASP | PRO | ||||
| 2 | SER | VAL | GLU | PRO | PRO | LEU | SER | GLN | GLU | THR | ||||
| 3 | PHE | SER | ASP | LEU | TRP | LYS | LEU | LEU | PRO | GLU | ||||
| 4 | ASN | ASN | VAL | LEU | SER | PRO | LEU | PRO | SER | GLN | ||||
| 5 | ALA | MET | ASP | ASP | LEU | MET | LEU | SER | PRO | ASN | ||||
| 6 | ASN | ILE | GLU | GLN | TRP | PHE | THR | GLU | ASP | PRO | ||||
| 7 | GLY | PRO |
Entity 2, S100A4, chain 1 104 residues - Formula weight is not available
| 1 | GLY | SER | HIS | MET | ALA | CYS | PRO | LEU | GLU | LYS | ||||
| 2 | ALA | LEU | ASP | VAL | MET | VAL | SER | THR | PHE | HIS | ||||
| 3 | LYS | TYR | SER | GLY | LYS | GLU | GLY | ASP | LYS | PHE | ||||
| 4 | LYS | LEU | ASN | LYS | SER | GLU | LEU | LYS | GLU | LEU | ||||
| 5 | LEU | THR | ARG | GLU | LEU | PRO | SER | PHE | LEU | GLY | ||||
| 6 | LYS | ARG | THR | ASP | GLU | ALA | ALA | PHE | GLN | LYS | ||||
| 7 | LEU | MET | SER | ASN | LEU | ASP | SER | ASN | ARG | ASP | ||||
| 8 | ASN | GLU | VAL | ASP | PHE | GLN | GLU | TYR | CYS | VAL | ||||
| 9 | PHE | LEU | SER | CYS | ILE | ALA | MET | MET | CYS | ASN | ||||
| 10 | GLU | PHE | PHE | GLU | GLY | PHE | PRO | ASP | LYS | GLN | ||||
| 11 | PRO | ARG | LYS | LYS |
Samples:
sample_1: p53 TAD, [U-100% 13C; U-100% 15N], 0.8 mM; S100A4 1.84 mM; MES 20 mM; sodium chloride 20 mM; TCEP 10 mM; calcium chloride 10 mM; sodium azide 3 mM; D2O, [U-2H], 50 uL; DSS 5 uL; H2O 635 uL
sample_conditions_1: ionic strength: 30 mM; pH: 5.78; pressure: 1 atm; temperature: 313 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNHA | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN, Bruker Biospin - processing
SPARKY, Goddard - chemical shift assignment
CARA, Keller and Wuthrich - chemical shift assignment
CcpNMR, CCPN - chemical shift assignment
NMR spectrometers:
- Bruker Avance 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts