BMRB Entry 17659
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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/BMR17659
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Title: Solution structure of the estrogen receptor-binding stapled peptide SP6 (Ac-EKHKILXRLLXDS-NH2) PubMed: 21612236
Deposition date: 2011-05-21 Original release date: 2011-10-26
Authors: Phillips, Chris; Bazin, Richard; Bent, Andrew; Davies, Nichola; Moore, Rob; Pannifer, Andrew; Pickford, Andrew; Prior, Stephen; Read, Christopher; Roberts, Lee; Schade, Markus; Scott, Andrew; Brown, David; Xu, Bin; Irving, Stephen
Citation: Phillips, Chris; Roberts, Lee; Schade, Markus; Bazin, Richard; Bent, Andrew; Davies, Nichola; Moore, Rob; Pannifer, Andrew; Pickford, Andrew; Prior, Stephen; Read, Christopher; Scott, Andrew; Brown, David; Xu, Bin; Irving, Stephen. "Design and structure of stapled peptides binding to estrogen receptors." J. Am. Chem. Soc. 133, 9696-9699 (2011).
Assembly members:
stapled_peptide_SP6, polymer, 15 residues, 1353.647 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):
stapled_peptide_SP6: XEKHKILXRLLXDSX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 122 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | stapled_peptide_SP6 | 1 |
Entities:
Entity 1, stapled_peptide_SP6 15 residues - 1353.647 Da.
| 1 | ACE | GLU | LYS | HIS | LYS | ILE | LEU | MK8 | ARG | LEU | ||||
| 2 | LEU | MK8 | ASP | SER | NH2 |
Samples:
water: stapled peptide SP6 5 ± 1 mM; H2O 90%; D2O 10%; phosphate buffer 50 mM
D2O: stapled peptide SP6 5 ± 1 mM; D2O 100%; phosphate buffer 50 mM
sample_conditions_1: ionic strength: 50 mM; pH: 5.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H COSY | water | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | water | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | water | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | D2O | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | D2O | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | D2O | isotropic | sample_conditions_1 |
Software:
VNMR, Varian - collection
NMRSwarm v0.1, Andy Pickford - data analysis, structure solution
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
Analysis, CCPN - chemical shift assignment
NMR spectrometers:
- Varian INOVA 600 MHz