BMRB Entry 31141
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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/BMR31141
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Title: Wheat Germ Agglutinin (WGA) domain A PubMed: 38747397
Deposition date: 2024-01-29 Original release date: 2024-05-30
Authors: Titaux-Delgado, G.; del Rio-Portilla, F.; Garcia-Hernandez, E.
Citation: Medrano-Cerano, Jorge Luis; Cofas-Vargas, Luis Fernando; Leyva, Eduardo; Rauda-Ceja, Jesus Antonio; Calderon-Vargas, Mateo; Cano-Sanchez, Patricia; Titaux-Delgado, Gustavo; Melchor-Meneses, Carolina Monserrath; Hernandez-Arana, Andres; Del Rio-Portilla, Federico; Garcia-Hernandez, Enrique. "Decoding the mechanism governing the structural stability of wheat germ agglutinin and its isolated domains: A combined calorimetric, NMR, and MD simulation study" Protein Sci. 33, e5020-e5020 (2024).
Assembly members:
entity_1, polymer, 46 residues, 4764.283 Da.
Natural source: Common Name: bread wheat Taxonomy ID: 4565 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Triticum aestivum
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: AAAAQRCGEQGSNMECPNNL
CCSQYGYCGMGGDYCGKGCQ
NGACWT
- assigned_chemical_shifts
- spectral_peak_list
| Data type | Count |
| 1H chemical shifts | 237 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
Entities:
Entity 1, unit_1 46 residues - 4764.283 Da.
| 1 | ALA | ALA | ALA | ALA | GLN | ARG | CYS | GLY | GLU | GLN | ||||
| 2 | GLY | SER | ASN | MET | GLU | CYS | PRO | ASN | ASN | LEU | ||||
| 3 | CYS | CYS | SER | GLN | TYR | GLY | TYR | CYS | GLY | MET | ||||
| 4 | GLY | GLY | ASP | TYR | CYS | GLY | LYS | GLY | CYS | GLN | ||||
| 5 | ASN | GLY | ALA | CYS | TRP | THR |
Samples:
sample_1: WGA_domA 1 mM; Phosphate buffer 30 mM
sample_conditions_1: ionic strength: 0.16 M; 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-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CARA v1.8, Keller and Wuthrich - chemical shift assignment
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman - refinement
XEASY, Bartels et al. - peak picking
NMR spectrometers:
- Bruker AVANCE III 700 MHz