BMRB Entry 30562
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR30562
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Title: Solution structure of SFTI-KLK5 inhibitor PubMed: 30888159
Deposition date: 2019-01-16 Original release date: 2019-03-28
Authors: White, A.
Citation: Li, C.; de Veer, S.; White, A.; Chen, X.; Harris, J.; Swedberg, J.; Craik, D.. "Amino Acid Scanning at P5' within the Bowman-Birk Inhibitory Loop Reveals Specificity Trends for Diverse Serine Proteases." J. Med. Chem. 62, 3696-3706 (2019).
Assembly members:
entity_1, polymer, 14 residues, 1694.889 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: GFCHRSYPPECWPN
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 36 |
| 15N chemical shifts | 14 |
| 1H chemical shifts | 88 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 14 residues - 1694.889 Da.
| 1 | GLY | PHE | CYS | HIS | ARG | SER | TYR | PRO | PRO | GLU | ||||
| 2 | CYS | TRP | PRO | ASN |
Samples:
sample_1: SFTI-KLK5 1.5 ± 0.2 mM
sample_conditions_1: pH: 3.5; pressure: 1 atm; temperature: 298 K
sample_conditions_2: pH: 3.5; pressure: 1 atm; temperature: 298 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 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H COSY | sample_1 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_2 |
Software:
CcpNMR, CCPN - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement, structure calculation
TOPSPIN, Bruker Biospin - collection
TALOS, Cornilescu, Delaglio and Bax - structure calculation
NMR spectrometers:
- Bruker AvanceIII 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts