BMRB Entry 25242
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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/BMR25242
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Title: SKELEMIN ASSOCIATION WITH ALFA2B,BETTA3 INTEGRIN: A STRUCTURAL MODEL PubMed: 25224262
Deposition date: 2014-09-22 Original release date: 2014-09-29
Authors: Gorbatyuk, Vitaliy; Deshmukh, Lalit; Nguyen, Khiem; Vinogradova, Olga
Citation: Gorbatyuk, Vitaliy; Nguyen, Khiem; Podolnikova, Nataly; Deshmukh, Lalit; Lin, Xiaochen; Ugarova, Tatiana; Vinogradova, Olga. "Skelemin Association with AlphaIIbBeta3 Integrin: A Structural Model" Biochemistry 53, 6766-6775 (2014).
Assembly members:
Sk45, polymer, 231 residues, 27049.8174 Da.
Natural source: Common Name: Mouse Taxonomy ID: 10090 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Mus musculus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
Sk45: GSHMEEEMKRLLALSQEHKF
PTVPTKSELAVEILEKGQVR
FWMQAEKLSSNAKVSYIFNE
KEIFEGPKYKMHIDRNTGII
EMFMEKLQDEDEGTYTFQIQ
DGKATGHSTLVLIGDVYKKL
QKEAEFQRQEWIRKQGPHFA
EYLSWEVTGESNVLLKCKVA
NIKKETHIVWYKDEREISVD
EKHDFKDGICTLLITEFSKK
DAGFYEVILKDDRGKDKSRL
KLVDEAFQDLM
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 952 |
| 15N chemical shifts | 450 |
| 1H chemical shifts | 2883 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Sk45 | 1 |
Entities:
Entity 1, Sk45 231 residues - 27049.8174 Da.
| 1 | GLY | SER | HIS | MET | GLU | GLU | GLU | MET | LYS | ARG | ||||
| 2 | LEU | LEU | ALA | LEU | SER | GLN | GLU | HIS | LYS | PHE | ||||
| 3 | PRO | THR | VAL | PRO | THR | LYS | SER | GLU | LEU | ALA | ||||
| 4 | VAL | GLU | ILE | LEU | GLU | LYS | GLY | GLN | VAL | ARG | ||||
| 5 | PHE | TRP | MET | GLN | ALA | GLU | LYS | LEU | SER | SER | ||||
| 6 | ASN | ALA | LYS | VAL | SER | TYR | ILE | PHE | ASN | GLU | ||||
| 7 | LYS | GLU | ILE | PHE | GLU | GLY | PRO | LYS | TYR | LYS | ||||
| 8 | MET | HIS | ILE | ASP | ARG | ASN | THR | GLY | ILE | ILE | ||||
| 9 | GLU | MET | PHE | MET | GLU | LYS | LEU | GLN | ASP | GLU | ||||
| 10 | ASP | GLU | GLY | THR | TYR | THR | PHE | GLN | ILE | GLN | ||||
| 11 | ASP | GLY | LYS | ALA | THR | GLY | HIS | SER | THR | LEU | ||||
| 12 | VAL | LEU | ILE | GLY | ASP | VAL | TYR | LYS | LYS | LEU | ||||
| 13 | GLN | LYS | GLU | ALA | GLU | PHE | GLN | ARG | GLN | GLU | ||||
| 14 | TRP | ILE | ARG | LYS | GLN | GLY | PRO | HIS | PHE | ALA | ||||
| 15 | GLU | TYR | LEU | SER | TRP | GLU | VAL | THR | GLY | GLU | ||||
| 16 | SER | ASN | VAL | LEU | LEU | LYS | CYS | LYS | VAL | ALA | ||||
| 17 | ASN | ILE | LYS | LYS | GLU | THR | HIS | ILE | VAL | TRP | ||||
| 18 | TYR | LYS | ASP | GLU | ARG | GLU | ILE | SER | VAL | ASP | ||||
| 19 | GLU | LYS | HIS | ASP | PHE | LYS | ASP | GLY | ILE | CYS | ||||
| 20 | THR | LEU | LEU | ILE | THR | GLU | PHE | SER | LYS | LYS | ||||
| 21 | ASP | ALA | GLY | PHE | TYR | GLU | VAL | ILE | LEU | LYS | ||||
| 22 | ASP | ASP | ARG | GLY | LYS | ASP | LYS | SER | ARG | LEU | ||||
| 23 | LYS | LEU | VAL | ASP | GLU | ALA | PHE | GLN | ASP | LEU | ||||
| 24 | MET |
Samples:
sample_new_1: Sk45, [U-13C; U-15N], 0.5 mM; potassium phosphate 20 mM
KPi: ionic strength: 0.020 M; pH: 6.800; pressure: 1.000 atm; temperature: 298.000 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| HSQC | sample_new_1 | solution | KPi |
| TOCSY | sample_new_1 | solution | KPi |
| NOESY | sample_new_1 | solution | KPi |
Software:
Aria v2.3, Rieping W., Habeck M., Bardiaux B., Bernard A., Malliavin T.E., Nilges M. - NOE assignment and structure calculation
AutoDep v4.3, PDBe - chemical shift assignment
CcpNmr_Analysis v2.2, CCPN - Spectral analysis, chemical shift assignment
DANGLE v1.1, CCPN - Dihedral angle prediction
NMRPipe v3.0, F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax - Spectral processing
XPLOR-NIH vany, Schwieters, Kuszewski, Tjandra and Clore - chemical shift assignment, data analysis
Xplor-NIH v2.33, C.D. Schwieters, J.J. Kuszewski, N. Tjandra and G.M. Clore - Structure calculation
NMR spectrometers:
- Varian UnityInova 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts