BMRB Entry 30750
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30750
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Title: NMR solution structure of leech peptide HSTX-I PubMed: 32524995
Deposition date: 2020-04-29 Original release date: 2020-06-19
Authors: Schroeder, C.; McMahon, K.
Citation: McMahon, Kirsten; Tay, Bryan; Deuis, Jennifer; Tanaka, Brian; Peigneur, Steve; Jin, Ai-Hua; Tytgat, Jan; Waxman, Stephen; Dib-Hajj, Sulayman; Vetter, Irina; Schroeder, Christina. "Pharmacological activity and NMR solution structure of the leech peptide HSTX-I" Biochem. Pharmacol. ., 114082-114082 (2020).
Assembly members:
entity_1, polymer, 24 residues, 2625.178 Da.
Natural source: Common Name: Indian leech Taxonomy ID: 13555 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Haemadipsa sylvestris
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: ACKEYWECGAFLFCIEGICV
PMIX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 62 |
| 15N chemical shifts | 16 |
| 1H chemical shifts | 157 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 24 residues - 2625.178 Da.
| 1 | ALA | CYS | LYS | GLU | TYR | TRP | GLU | CYS | GLY | ALA | ||||
| 2 | PHE | LEU | PHE | CYS | ILE | GLU | GLY | ILE | CYS | VAL | ||||
| 3 | PRO | MET | ILE | NH2 |
Samples:
sample_1: HSTX-I 2 mg/mL
sample_2: HSTX-I 2 mg/mL
sample_conditions_1: pH: 4; pressure: 1 atm; temperature: 298 K
sample_conditions_2: pH: 4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 1D | sample_1 | isotropic | sample_conditions_1 |
| 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 |
| 1D | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H NOESY | sample_2 | isotropic | sample_conditions_2 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_2 |
Software:
TopSpin, Bruker Biospin - collection, processing
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
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