BMRB Entry 30618
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30618
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Title: NMR Solution structure of native tachyplesin III peptide PubMed: 31455019
Deposition date: 2019-06-25 Original release date: 2019-09-05
Authors: Harvey, P.; Troeira Henriques, S.; Vernen, F.
Citation: Vernen, Felicitas; Harvey, Peta; Dias, Susana; Veiga, Ana Salome; Huang, Yen-Hua; Craik, David; Lawrence, Nicole; Troeira Henriques, Sonia. "Characterization of Tachyplesin Peptides and Their Cyclized Analogues to Improve Antimicrobial and Anticancer Properties" Int. J. Mol. Sci. 20, E4184-E4184 (2019).
Assembly members:
entity_1, polymer, 18 residues, 2244.801 Da.
Natural source: Common Name: Southeast Asian horseshoe crab Taxonomy ID: 6852 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Tachypleus gigas
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: KWCFRVCYRGICYRKCRX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 50 |
| 15N chemical shifts | 13 |
| 1H chemical shifts | 118 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 18 residues - 2244.801 Da.
| 1 | LYS | TRP | CYS | PHE | ARG | VAL | CYS | TYR | ARG | GLY | ||||
| 2 | ILE | CYS | TYR | ARG | LYS | CYS | ARG | NH2 |
Samples:
sample_1: tachyplesin III 1.0 mg/mL
sample_2: tachyplesin III 1.0 mg/mL
sample_conditions_1: pH: 4; 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 E.COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_2 | isotropic | sample_conditions_1 |
Software:
TopSpin v3.6.1, Bruker Biospin - processing
CcpNmr Analysis, CCPN - chemical shift assignment
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