BMRB Entry 6531
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR6531
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Title: Solution structure of Calcium-S100A13 (minimized mean structure) PubMed: 16145699
Deposition date: 2005-03-03 Original release date: 2006-02-22
Authors: Arnesano, F.; Banci, L.; Bertini, I.; Fantoni, A.; Tenori, L.; Viezzoli, M.
Citation: Arnesano, F.; Banci, L.; Bertini, I.; Fantoni, A.; Tenori, L.; Viezzoli, M.. "Structural interplay between calcium(II) and copper(II) binding to S100A13 protein." Angew. Chem. Int. Ed. Engl. 44, 6341-6344 (2005).
Assembly members:
S100 calcium-binding protein A13, polymer, 98 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
S100 calcium-binding protein A13: MAAEPLTELEESIETVVTTF
FTFARQEGRKDSLSVNEFKE
LVTQQLPHLLKDVGSLDEKM
KSLDVNQDSELKFNEYWRLI
GELAKEIRKKKDLKIRKK
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 636 |
| 13C chemical shifts | 406 |
| 15N chemical shifts | 95 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100 calcium-binding protein A13 chain A | 1 |
| 2 | S100 calcium-binding protein A13 chain B | 1 |
| 3 | CALCIUM (II) ION 1 | 2 |
| 4 | CALCIUM (II) ION 2 | 2 |
| 5 | CALCIUM (II) ION 3 | 2 |
| 6 | CALCIUM (II) ION 4 | 2 |
Entities:
Entity 1, S100 calcium-binding protein A13 chain A 98 residues - Formula weight is not available
| 1 | MET | ALA | ALA | GLU | PRO | LEU | THR | GLU | LEU | GLU | ||||
| 2 | GLU | SER | ILE | GLU | THR | VAL | VAL | THR | THR | PHE | ||||
| 3 | PHE | THR | PHE | ALA | ARG | GLN | GLU | GLY | ARG | LYS | ||||
| 4 | ASP | SER | LEU | SER | VAL | ASN | GLU | PHE | LYS | GLU | ||||
| 5 | LEU | VAL | THR | GLN | GLN | LEU | PRO | HIS | LEU | LEU | ||||
| 6 | LYS | ASP | VAL | GLY | SER | LEU | ASP | GLU | LYS | MET | ||||
| 7 | LYS | SER | LEU | ASP | VAL | ASN | GLN | ASP | SER | GLU | ||||
| 8 | LEU | LYS | PHE | ASN | GLU | TYR | TRP | ARG | LEU | ILE | ||||
| 9 | GLY | GLU | LEU | ALA | LYS | GLU | ILE | ARG | LYS | LYS | ||||
| 10 | LYS | ASP | LEU | LYS | ILE | ARG | LYS | LYS |
Entity 2, CALCIUM (II) ION 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: S100 calcium-binding protein A13, [U-13C; U-15N], 1.5 mM; sodium acetate buffer 20 mM; D2O 10%
sample_cond_1: pH: 5.6; temperature: 298 K; ionic strength: 20 mM; pressure: 1 atm
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 15N-separated NOESY | sample_1 | not available | sample_cond_1 |
| 3D 13C-separated NOESY | sample_1 | not available | sample_cond_1 |
| HNHA | sample_1 | not available | sample_cond_1 |
Software:
DYANA v1.5 - structure solution
AMBER v6 - refinement
NMR spectrometers:
- Bruker AVANCE 800 MHz
Related Database Links:
| SWISS-PROT | Q99584 |
| REF | NP_005970 NP_001019384 NP_001019383 NP_001019382 NP_001019381 |
| GenBank | AAP36320 AAP35370 AAH70291 AAH68064 AAH00632 |
| EMBL | CAI14760 CAG46946 CAA68188 |
| PDB | |
| BMRB | 6532 |
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