BMRB Entry 5544
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5544
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Title: 1H, 13C, and 15N resonance assignments for S100B(beta beta)-Ca2+-TRTK-12 peptide complex PubMed: 12470955
Deposition date: 2002-10-01 Original release date: original
Authors: Inman, Keith; Yang, Ruiqing; Rustandi, Richard; Miller, Kristie; Baldisseri, Donna; Weber, David
Citation: Inman, Keith; Yang, Ruiqing; Rustandi, Richard; Miller, Kristine; Baldisseri, Donna; Weber, David. "Solution NMR structure of S100B bound to the high-affinity target peptide TRTK-12" J. Mol. Biol. 324, 1003-1014 (2002).
Assembly members:
S100B, polymer, 92 residues, Formula weight is not available
TRTK-12 peptide, polymer, 12 residues, Formula weight is not available
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 Host organism: Escherichia coli
Entity Sequences (FASTA):
S100B: MSELEKAMVALIDVFHQYSG
REGDKHKLKKSELKELINNE
LSHFLEEIKEQEVVDKVMET
LDEDGDGECDFQEFMAFVSM
VTTACHEFFEHE
TRTK-12 peptide: TRTKIDWNKILS
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 672 |
| 13C chemical shifts | 362 |
| 15N chemical shifts | 92 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100B subunit 1 | 1 |
| 2 | S100B subunit 2 | 1 |
| 3 | TRTK-12 peptide 1 | 2 |
| 4 | TRTK-12 peptide 2 | 2 |
| 5 | Ca(II) 1 | 3 |
| 6 | Ca(II) 2 | 3 |
| 7 | Ca(II) 3 | 3 |
| 8 | Ca(II) 4 | 3 |
Entities:
Entity 1, S100B subunit 1 92 residues - Formula weight is not available
| 1 | MET | SER | GLU | LEU | GLU | LYS | ALA | MET | VAL | ALA | ||||
| 2 | LEU | ILE | ASP | VAL | PHE | HIS | GLN | TYR | SER | GLY | ||||
| 3 | ARG | GLU | GLY | ASP | LYS | HIS | LYS | LEU | LYS | LYS | ||||
| 4 | SER | GLU | LEU | LYS | GLU | LEU | ILE | ASN | ASN | GLU | ||||
| 5 | LEU | SER | HIS | PHE | LEU | GLU | GLU | ILE | LYS | GLU | ||||
| 6 | GLN | GLU | VAL | VAL | ASP | LYS | VAL | MET | GLU | THR | ||||
| 7 | LEU | ASP | GLU | ASP | GLY | ASP | GLY | GLU | CYS | ASP | ||||
| 8 | PHE | GLN | GLU | PHE | MET | ALA | PHE | VAL | SER | MET | ||||
| 9 | VAL | THR | THR | ALA | CYS | HIS | GLU | PHE | PHE | GLU | ||||
| 10 | HIS | GLU |
Entity 2, TRTK-12 peptide 1 12 residues - Formula weight is not available
| 1 | THR | ARG | THR | LYS | ILE | ASP | TRP | ASN | LYS | ILE | ||||
| 2 | LEU | SER |
Entity 3, Ca(II) 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: S100B, [U-13C; U-15N], 2.2 mM; TRTK-12 peptide 2.6 mM; CALCIUM (II) ION 5.2 mM
sample_2: S100B, [U-2H], 2.2 mM; TRTK-12 peptide 2.6 mM; CALCIUM (II) ION 5.2 mM
Ex-cond_1: pH: 6.5; temperature: 310 K; ionic strength: 25 mM; pressure: 1 atm
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D TOCSY | not available | not available | Ex-cond_1 |
| 2D NOESY | not available | not available | Ex-cond_1 |
Software:
XWINNMR v2.0 - data collection
XPLOR v3.851 - calculation, refinement
NMR spectrometers:
- Bruker DMX 600 MHz
Related Database Links:
| BMRB | 15923 |
| PDB | |
| DBJ | BAB43945 BAE22214 BAE22413 BAE36647 BAE88979 |
| EMBL | CAA25567 CAG46920 |
| GB | AAA03075 AAA42096 AAA60367 AAH01766 AAH61178 |
| PRF | 2003367B |
| REF | NP_001076199 NP_006263 NP_033141 NP_037323 XP_001098016 |
| SP | P04271 P04631 P50114 Q6YNR6 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
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or all simulated shifts