BMRB Entry 21076
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR21076
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Title: NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K725-D729) PubMed: 27722656
Deposition date: 2016-09-26 Original release date: 2016-10-12
Authors: Wegener, K.
Citation: Keeling, K.; Cho, O.; Scanlon, D.; Booker, G.; Abell, A.; Wegener, K.. "The key position: influence of staple location on constrained peptide conformation and binding" Org. Biomol. Chem. ., .-. (2016).
Assembly members:
BLACB, polymer, 18 residues, 2320.5028 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
BLACB: HDRKEFADFEEERARAKW
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 123 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | BLACB | 1 |
Entities:
Entity 1, BLACB 18 residues - 2320.5028 Da.
| 1 | HIS | ASP | ARG | LYS | GLU | PHE | ALA | ASP | PHE | GLU | ||||
| 2 | GLU | GLU | ARG | ALA | ARG | ALA | LYS | TRP |
Samples:
sample_1: BLACB 6.6 mM; DSS 100 uM; potassium phosphate, natural abundannce, 50 mM; NaCl 100 mM; H2O 90%; D2O, [U-2H], 10%
sample_conditions_1: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 298 K
sample_conditions_2: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 288 K
sample_conditions_3: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 293 K
sample_conditions_4: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 303 K
sample_conditions_5: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 308 K
sample_conditions_6: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 313 K
sample_conditions_7: ionic strength: 100 mM; pH: 6.1; pressure: 1 atm; temperature: 318 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| High resolution 1D 1H | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 1D 1H | sample_1 | isotropic | sample_conditions_2 |
| 1D 1H | sample_1 | isotropic | sample_conditions_3 |
| 1D 1H | sample_1 | isotropic | sample_conditions_4 |
| 1D 1H | sample_1 | isotropic | sample_conditions_5 |
| 1D 1H | sample_1 | isotropic | sample_conditions_6 |
| 1D 1H | sample_1 | isotropic | sample_conditions_7 |
Software:
CcpNmr_Analysis v2.4, CCPN - chemical shift assignment
ARIA v2.3, Linge, O'Donoghue and Nilges - refinement
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
NMR spectrometers:
- Agilent Inova 600 MHz