BMRB Entry 34767
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34767
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: NMR Structure of Big-defensin 5 from oyster Crassostrea gigas
Deposition date: 2022-10-27 Original release date: 2022-12-09
Authors: Loth, K.; Asokan, A.
Citation: Asokan, A.; Delmas, A.; Aucagne, V.; Loth, K.; Meudal, H.. "Total synthesis and 3D structure determination of a highly hydrophobic antimicrobial Crassostrea gigas big defensin, enduring challenges rescue by a solubilizing tag" .
Assembly members:
entity_1, polymer, 86 residues, 9977.422 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: WAQALLPIWTYTQXTVSAPL
FAALVAAYGIYAVTRYGIKK
ARTRNDSHQCANNRGWCRKS
CFGHEYIDWYYTDVCGSFYC
CRPRNX
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 256 |
| 15N chemical shifts | 73 |
| 1H chemical shifts | 586 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 86 residues - 9977.422 Da.
| 1 | TRP | ALA | GLN | ALA | LEU | LEU | PRO | ILE | TRP | THR | ||||
| 2 | TYR | THR | GLN | NLE | THR | VAL | SER | ALA | PRO | LEU | ||||
| 3 | PHE | ALA | ALA | LEU | VAL | ALA | ALA | TYR | GLY | ILE | ||||
| 4 | TYR | ALA | VAL | THR | ARG | TYR | GLY | ILE | LYS | LYS | ||||
| 5 | ALA | ARG | THR | ARG | ASN | ASP | SER | HIS | GLN | CYS | ||||
| 6 | ALA | ASN | ASN | ARG | GLY | TRP | CYS | ARG | LYS | SER | ||||
| 7 | CYS | PHE | GLY | HIS | GLU | TYR | ILE | ASP | TRP | TYR | ||||
| 8 | TYR | THR | ASP | VAL | CYS | GLY | SER | PHE | TYR | CYS | ||||
| 9 | CYS | ARG | PRO | ARG | ASN | NLW |
Samples:
sample_1: Cg-BigDef5 1 mM
sample_conditions_1: ionic strength: 0 mM; pH: 4.7; 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:
TopSpin, Bruker Biospin - collection, processing
CcpNmr Analysis, CCPN - peak picking
ARIA, Linge, O'Donoghue and Nilges - structure calculation
NMR spectrometers:
- Bruker AVANCE III HD 700 700 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts