BMRB Entry 30729
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30729
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Title: NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1 PubMed: 32270580
Deposition date: 2020-02-25 Original release date: 2020-06-26
Authors: White, A.; Harvey, P.; Durek, T.; Craik, D.
Citation: White, A.; de Veer, S.; Wu, G.; Harvey, P.; Yap, K.; King, G.; Swedberg, J.; Wang, C.; Law, R.; Durek, T.; Craik, D.. "Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides." Angew. Chem. Int. Ed. Engl. ., .-. (2020).
Assembly members:
entity_1, polymer, 14 residues, 1542.780 Da.
Natural source: Common Name: common sunflower Taxonomy ID: 4232 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Helianthus annuus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: GRXTKSIPPIXFPD
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 45 |
| 15N chemical shifts | 9 |
| 1H chemical shifts | 96 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 14 residues - 1542.780 Da.
| 1 | GLY | ARG | RVJ | THR | LYS | SER | ILE | PRO | PRO | ILE | ||||
| 2 | 2AG | PHE | PRO | ASP |
Samples:
sample_1: DR10 1.5 ± 0.2 mM
sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H E.COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
TopSpin, Bruker Biospin - processing
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts