BMRB Entry 19293
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19293
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Title: Solution structure of calcium-bound human S100A12 PubMed: 24057444
Deposition date: 2013-06-07 Original release date: 2014-02-13
Authors: Hung, Kuo-Wei; Hsu, Chan-Chia; Yu, Chin
Citation: Hung, Kuo-Wei; Hsu, Chan-Chia; Yu, Chin. "Solution structure of human Ca(2+)-bound S100A12." J. Biomol. NMR 57, 313-318 (2013).
Assembly members:
S100A12, polymer, 92 residues, 10592.145 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):
S100A12: MTKLEEHLEGIVNIFHQYSV
RKGHFDTLSKGELKQLLTKE
LANTIKNIKDKAVIDEIFQG
LDANQDEQVDFQEFISLVAI
ALKAAHYHTHKE
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 296 |
| 15N chemical shifts | 75 |
| 1H chemical shifts | 453 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | calcium-bound human S100A12, 1 | 1 |
| 2 | calcium-bound human S100A12, 2 | 1 |
Entities:
Entity 1, calcium-bound human S100A12, 1 92 residues - 10592.145 Da.
| 1 | MET | THR | LYS | LEU | GLU | GLU | HIS | LEU | GLU | GLY | ||||
| 2 | ILE | VAL | ASN | ILE | PHE | HIS | GLN | TYR | SER | VAL | ||||
| 3 | ARG | LYS | GLY | HIS | PHE | ASP | THR | LEU | SER | LYS | ||||
| 4 | GLY | GLU | LEU | LYS | GLN | LEU | LEU | THR | LYS | GLU | ||||
| 5 | LEU | ALA | ASN | THR | ILE | LYS | ASN | ILE | LYS | ASP | ||||
| 6 | LYS | ALA | VAL | ILE | ASP | GLU | ILE | PHE | GLN | GLY | ||||
| 7 | LEU | ASP | ALA | ASN | GLN | ASP | GLU | GLN | VAL | ASP | ||||
| 8 | PHE | GLN | GLU | PHE | ILE | SER | LEU | VAL | ALA | ILE | ||||
| 9 | ALA | LEU | LYS | ALA | ALA | HIS | TYR | HIS | THR | HIS | ||||
| 10 | LYS | GLU |
Samples:
sample_1: S100A12, [U-13C; U-15N], 1 mM; HEPES 10 mM; sodium chloride 100 mM; calcium chloride 5 mM; sodium azide 0.02% w/v; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.065 M; pH: 6.5; pressure: 1 atm; temperature: 310 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 HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 13C F1-filtered, F3-edited NOESY-HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
Software:
VNMRJ, Varian - collection, processing
SPARKY, Goddard - chemical shift assignment, data analysis
ARIA, Linge, O, . - refinement, structure solution
NMR spectrometers:
- Varian VNMRS 700 MHz
Related Database Links:
| PDB | |
| DBJ | BAA08497 BAA12030 BAA12036 BAG74208 |
| EMBL | CAA66453 CAB94792 |
| GB | AAH70294 ADR82637 AIC49671 EAW53332 |
| REF | NP_005612 XP_003817231 XP_004026774 XP_525220 |
| SP | P80511 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts