BMRB Entry 6583
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR6583
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Citation: Wright, Nathan; Varney, Kristen; Ellis, Karen; Markowitz, J.; Gitti, Rossitza; Zimmer, Danna; Weber, David. "The Three-dimensional Solution Structure of Ca(2+)-bound S100A1 as Determined by
NMR Spectroscopy" J. Mol. Biol. 353, 410-426 (2005).
PubMed: 16169012
Assembly members:
S100A1, polymer, 94 residues, 10545 Da.
CA, non-polymer, 40.078 Da.
Natural source: Common Name: Rat Taxonomy ID: 10116 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Rattus norvegicus
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
S100A1: MGSELETAMETLINVFHAHS
GKEGDKYKLSKKELKDLLQT
ELSSFKDVQKDADAVDKIMK
ELDENGDGEVDFQEFVVLVA
ALTVACNNFFWENS
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 285 |
| 15N chemical shifts | 93 |
| 1H chemical shifts | 531 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100A1, chain 1 | 1 |
| 2 | S100A1, chain 2 | 1 |
| 3 | Calcium, 1 | 2 |
| 4 | Calcium, 2 | 2 |
| 5 | Calcium, 3 | 2 |
| 6 | Calcium, 4 | 2 |
Entities:
Entity 1, S100A1, chain 1 94 residues - 10545 Da.
| 1 | MET | GLY | SER | GLU | LEU | GLU | THR | ALA | MET | GLU | ||||
| 2 | THR | LEU | ILE | ASN | VAL | PHE | HIS | ALA | HIS | SER | ||||
| 3 | GLY | LYS | GLU | GLY | ASP | LYS | TYR | LYS | LEU | SER | ||||
| 4 | LYS | LYS | GLU | LEU | LYS | ASP | LEU | LEU | GLN | THR | ||||
| 5 | GLU | LEU | SER | SER | PHE | LYS | ASP | VAL | GLN | LYS | ||||
| 6 | ASP | ALA | ASP | ALA | VAL | ASP | LYS | ILE | MET | LYS | ||||
| 7 | GLU | LEU | ASP | GLU | ASN | GLY | ASP | GLY | GLU | VAL | ||||
| 8 | ASP | PHE | GLN | GLU | PHE | VAL | VAL | LEU | VAL | ALA | ||||
| 9 | ALA | LEU | THR | VAL | ALA | CYS | ASN | ASN | PHE | PHE | ||||
| 10 | TRP | GLU | ASN | SER |
Entity 2, Calcium, 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: S100A1, [U-13C; U-15N], 0.5 – 3 mM; Calcium mM; d11-Tris20 – 40 mM; CaCl2 20 mM; NaN3 0.35 mM; NaCl15 – 18 mM; DTT20 – 35 mM; D20 10%; H20 90%
sample_2: S100A1, [U-15N], 0.5 – 3 mM; Calcium mM; d11-Tris20 – 40 mM; CaCl2 20 mM; NaN3 0.35 mM; NaCl15 – 18 mM; DTT20 – 35 mM; D20 10%; H20 90%
conditions_1: pH: 7.2; temperature: 310 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1H15N_HSQC | not available | isotropic | conditions_1 |
| 3D 15N_CBCA(CO)NH | not available | not available | conditions_1 |
| 3D 15N_HNCACB | not available | not available | conditions_1 |
| 3D 15N_edited_HOHAHA-HSQC | not available | not available | conditions_1 |
| 3D 15N_edited_NOESY-HSQC | not available | not available | conditions_1 |
| 3D 15N_edited HMQC-NOESY-HSQC | not available | not available | conditions_1 |
| 3D 15N_edited HNHA | not available | not available | conditions_1 |
| 3D 15N_edited_HNCO | not available | not available | conditions_1 |
| 3D 15N_edited C(CO)NH | not available | not available | conditions_1 |
Software:
No software information available
NMR spectrometers:
- Bruker DMX 600 MHz
- Bruker AVANCE 800 MHz
Related Database Links:
| BMRB | 15704 16050 4285 |
| PDB | |
| GB | AAB53657 EDM00555 |
| REF | NP_001007637 XP_006232665 |
| SP | P35467 |
| AlphaFold | P35467 |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks