BMRB Entry 19932
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19932
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Title: Solution NMR structure of peptide ImI1 (peak 2)
Deposition date: 2014-04-24 Original release date: 2014-09-22
Authors: Heinis, Christian; Chen, Shiyu
Citation: Chen, Shiyu; Gopalakrishnan, Ranganath; Schaer, Tifany; Marger, Fabrice; Hovius, Ruud; Bertrand, Daniel; Pojer, Florence; Heinis, Christian. "Synthetic di-thiol containing amino acids for structurally shaping polypeptides and enhancing target-ligand binding interactions" Not known ., .-..
Assembly members:
ImI1_(peak_2), polymer, 13 residues, 1202.379 Da.
Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
ImI1_(peak_2): GXASDPRCAWRCX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 67 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | peptide ImI1 | 1 |
Entities:
Entity 1, peptide ImI1 13 residues - 1202.379 Da.
| 1 | GLY | 81S | ALA | SER | ASP | PRO | ARG | CYS | ALA | TRP | ||||
| 2 | ARG | CYS | NH2 |
Samples:
sample_1: ImI1 (peak 2) 1 mM; potassium phosphate buffer 100 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 0.1 M; pH: 5.8; pressure: 1 atm; temperature: 278 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | 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 |
Software:
SPARKY v3.113, Goddard - chemical shift assignment
CNS v1.3, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution
AMBER v11, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - geometry optimization
ProcheckNMR, Laskowski and MacArthur - data analysis
TOPSPIN v2.1, Bruker Biospin - collection, processing
NMR spectrometers:
- Bruker Avance 800 MHz