BMRB Entry 5377
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR5377
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Title: Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide
Deposition date: 2002-05-15 Original release date: 2008-07-17
Authors: McClintock, Kimberly; Shaw, Gary
Citation: McClintock, Kimberly; Shaw, Gary. "Letter to the Editor: Assignments of 1H, 13C and 15N resonances of human Ca2+-S100B in complex with the TRTK-12 peptide " J. Biomol. NMR 23, 255-256 (2002).
Assembly members:
S100B, polymer, 91 residues, Formula weight is not available
TRTK-12, polymer, 14 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 Host organism: Escherichia coli
Entity Sequences (FASTA):
S100B: SELEKAMVALIDVFHQYSGR
EGDKHKLKKSELKELINNEL
SHFLEEIKEQEVVDKVMETL
DNDGDGECDFQEFMAFVAMV
TTACHEFFEHE
TRTK-12: XTRTKIDWNKILSX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 688 |
| 13C chemical shifts | 400 |
| 15N chemical shifts | 95 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | S100B subunit 1 | 1 |
| 2 | S100B subunit 2 | 1 |
| 3 | TRTK-12 molecule 1 | 2 |
| 4 | TRTK-12 molecule 2 | 2 |
| 5 | CALCIUM (II) ION 1 | 3 |
| 6 | CALCIUM (II) ION 2 | 3 |
| 7 | CALCIUM (II) ION 3 | 3 |
| 8 | CALCIUM (II) ION 4 | 3 |
Entities:
Entity 1, S100B subunit 1 91 residues - Formula weight is not available
| 1 | SER | GLU | LEU | GLU | LYS | ALA | MET | VAL | ALA | LEU | ||||
| 2 | ILE | ASP | VAL | PHE | HIS | GLN | TYR | SER | GLY | ARG | ||||
| 3 | GLU | GLY | ASP | LYS | HIS | LYS | LEU | LYS | LYS | SER | ||||
| 4 | GLU | LEU | LYS | GLU | LEU | ILE | ASN | ASN | GLU | LEU | ||||
| 5 | SER | HIS | PHE | LEU | GLU | GLU | ILE | LYS | GLU | GLN | ||||
| 6 | GLU | VAL | VAL | ASP | LYS | VAL | MET | GLU | THR | LEU | ||||
| 7 | ASP | ASN | ASP | GLY | ASP | GLY | GLU | CYS | ASP | PHE | ||||
| 8 | GLN | GLU | PHE | MET | ALA | PHE | VAL | ALA | MET | VAL | ||||
| 9 | THR | THR | ALA | CYS | HIS | GLU | PHE | PHE | GLU | HIS | ||||
| 10 | GLU |
Entity 2, TRTK-12 molecule 1 14 residues - Formula weight is not available
| 1 | ACE | THR | ARG | THR | LYS | ILE | ASP | TRP | ASN | LYS | ||||
| 2 | ILE | LEU | SER | NH2 |
Entity 3, CALCIUM (II) ION 1 - Ca - 40.078 Da.
| 1 | CA |
Samples:
sample_1: S100B, [U-13C; U-15N], 1.0 mM; TRTK-12 1.2 mM; CALCIUM (II) ION 3 mM
sample_2: S100B, [U-2H; U-15N], 0.350 mM; TRTK-12 0.8 mM; CALCIUM (II) ION 1.0 mM
sample_3: S100B, [U-15N; U-13C], 1.0 mM; TRTK-12, [U-13C]-acetyl; [U-13C]-Ile, 1.2 mM; CALCIUM (II) ION 3 mM
experimental_conditions: pH: 7.05; temperature: 308 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| CBCA(CO)NH | not available | not available | experimental_conditions |
| HNCACB | not available | not available | experimental_conditions |
| C(CO)NH | not available | not available | experimental_conditions |
| HC(CO)NH | not available | not available | experimental_conditions |
| 1H-15N HSQC | not available | not available | experimental_conditions |
| 1H-13N HSQC | not available | not available | experimental_conditions |
| 1H-15N NOESY | not available | not available | experimental_conditions |
| 1H-15N TOCSY | not available | not available | experimental_conditions |
| 1H-13C NOESY | not available | not available | experimental_conditions |
| HCCH-TOCSY | not available | not available | experimental_conditions |
| HNHA | not available | not available | experimental_conditions |
| HNCO | not available | not available | experimental_conditions |
| 1H-1H NOESY | not available | not available | experimental_conditions |
| 1H-1H TOCSY | not available | not available | experimental_conditions |
Software:
NMRPipe - data processing
Pipp - peak assignment
NMR spectrometers:
- Varian UNITY 500 MHz
- Varian INOVA 600 MHz
- Varian INOVA 800 MHz
Related Database Links:
| SWISS-PROT | P04631 P50114 Q6YNR6 P04271 |
| REF | XP_001487942.1 XP_531586.1 XP_001160520.1 NP_006263.1 NP_001076199.1 |
| PRF | 2003367B |
| GenBank | AAX43954.1 AAX43953.1 AAP36596.1 AAH01766.1 AAA60367.1 |
| EMBL | CAA25567.1 CAG46920.1 |
| DBJ | BAE88979.1 BAE36647.1 BAE22413.1 BAE22214.1 |
| PDB | |
| BMRB | 5895 5544 4105 5206 4702 |
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