BMRB Entry 30668
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30668
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Title: NMR solution structure of SFTI-1 based plasmin inhibitor PubMed: 32270580
Deposition date: 2019-09-03 Original release date: 2020-04-16
Authors: White, A.; Harvey, P.; Durek, T.; Craik, D.
Citation: White, Andrew; de Veer, Simon; Wu, Guojie; Harvey, Peta; Yap, Kuok; King, Gordon; Swedberg, Joakim; Wang, Conan; Law, Ruby; Durek, Thomas; Craik, David. "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, 1613.921 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: GRCYKSKPPICFPD
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 13C chemical shifts | 43 |
| 15N chemical shifts | 12 |
| 1H chemical shifts | 93 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 14 residues - 1613.921 Da.
| 1 | GLY | ARG | CYS | TYR | LYS | SER | LYS | PRO | PRO | ILE | ||||
| 2 | CYS | PHE | PRO | ASP |
Samples:
sample_1: SFTI-YKK 1.5 ± 0.2 mM
sample_conditions_1: pH: 3.5; pressure: 1 Pa; temperature: 298 K
sample_conditions_2: pH: 3.5; pressure: 1 Pa; 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_2 |
| 2D 1H-1H E.COSY | sample_1 | isotropic | sample_conditions_2 |
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
TALOS, Cornilescu, Delaglio and Bax - chemical shift calculation
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