BMRB Entry 34346
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR34346
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Title: NMR Structure of Big-defensin 1 from oyster Crassostrea gigas PubMed: 31641083
Deposition date: 2018-12-21 Original release date: 2019-12-06
Authors: Loth, K.; Meudal, H.; Delmas, A.
Citation: Loth, K.; Vergnes, A.; Barreto, C.; Voisin, S.; Meudal, H.; Da Silva, J.; Bressan, A.; Belmadi, N.; Bachere, E.; Aucagne, V.; Cazevielle, C.; Marchandin, H.; Rosa, R.; Bulet, P.; Touqui, L.; Delmas, A.; Destoumieux-Garzon, D.. "The Ancestral N-Terminal Domain of Big Defensins Drives Bacterially Triggered Assembly into Antimicrobial Nanonets." Mbio 10, e01821-19-e01821-19 (2019).
Assembly members:
entity_1, polymer, 93 residues, 10712.988 Da.
Natural source: Common Name: Pacific oyster Taxonomy ID: 29159 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Crassostrea gigas
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XAQALLPIASYAGLTVSAPV
FAALVTVYGAYALYRYNIRR
RENSYQRIRSDHDSHSCANN
RGWCRPTCFSHEYTDWFNND
VCGSYRCCRPGRX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 172 |
| 15N chemical shifts | 90 |
| 1H chemical shifts | 628 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
Entities:
Entity 1, entity_1 93 residues - 10712.988 Da.
| 1 | PCA | ALA | GLN | ALA | LEU | LEU | PRO | ILE | ALA | SER | ||||
| 2 | TYR | ALA | GLY | LEU | THR | VAL | SER | ALA | PRO | VAL | ||||
| 3 | PHE | ALA | ALA | LEU | VAL | THR | VAL | TYR | GLY | ALA | ||||
| 4 | TYR | ALA | LEU | TYR | ARG | TYR | ASN | ILE | ARG | ARG | ||||
| 5 | ARG | GLU | ASN | SER | TYR | GLN | ARG | ILE | ARG | SER | ||||
| 6 | ASP | HIS | ASP | SER | HIS | SER | CYS | ALA | ASN | ASN | ||||
| 7 | ARG | GLY | TRP | CYS | ARG | PRO | THR | CYS | PHE | SER | ||||
| 8 | HIS | GLU | TYR | THR | ASP | TRP | PHE | ASN | ASN | ASP | ||||
| 9 | VAL | CYS | GLY | SER | TYR | ARG | CYS | CYS | ARG | PRO | ||||
| 10 | GLY | ARG | AAR |
Samples:
sample_1: [1-93]Cg-BigDef1 1.0 mM
sample_conditions_1: ionic strength: 0 mM; pH: 4.6; 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 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
Software:
CNS, Brunger, Adams, Clore, Gros, Nilges and Read - refinement
ARIA, Linge, O'Donoghue and Nilges - structure calculation
CcpNmr Analysis, CCPN - chemical shift assignment, peak picking
NMR spectrometers:
- Bruker AVANCE III HD 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts