BMRB Entry 30896
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR30896
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Title: Structure of Hact-4 PubMed: 35829679
Deposition date: 2021-04-19 Original release date: 2022-07-28
Authors: Schmidt, C.; Daly, N.
Citation: Schmidt, Casey; Cooke, Ira; Wilson, David; Miller, David; Peigneur, Steve; Tytgat, Jan; Field, Matthew; Takjoo, Rozita; Smout, Michael; Loukas, Alex; Daly, Norelle. "Newly Discovered Peptides from the Coral Heliofungia actiniformis Show Structural and Functional Diversity" J. Nat. Prod. 85, 1789-1798 (2022).
Assembly members:
entity_1, polymer, 44 residues, 4761.441 Da.
Natural source: Common Name: stony corals Taxonomy ID: 75303 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Heliofungia actiniformis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XPRSHVDCPALHGQCQSLPC
TYPLVFVGPDPFHCGPYPQF
GCCA
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 52 |
| 15N chemical shifts | 7 |
| 1H chemical shifts | 257 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 44 residues - 4761.441 Da.
| 1 | PCA | PRO | ARG | SER | HIS | VAL | ASP | CYS | PRO | ALA | ||||
| 2 | LEU | HIS | GLY | GLN | CYS | GLN | SER | LEU | PRO | CYS | ||||
| 3 | THR | TYR | PRO | LEU | VAL | PHE | VAL | GLY | PRO | ASP | ||||
| 4 | PRO | PHE | HIS | CYS | GLY | PRO | TYR | PRO | GLN | PHE | ||||
| 5 | GLY | CYS | CYS | ALA |
Samples:
sample_1: Hact-4 0.5 mM
sample_conditions_1: ionic strength: 1 Not defined; pH: 3.5; pressure: 1 atm; temperature: 290 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-1H COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
TopSpin v3.98.13, Bruker Biospin - collection
CcpNmr Analysis v3.98.13, CCPN - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - refinement, structure calculation
NMR spectrometers:
- Bruker AVANCE 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts