BMRB Entry 6123
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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/BMR6123
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Title: 1H chemical shift assignments for truncated hevein of 32 aa bound to N,N',N''-triacetylchitotriose PubMed: 15368576
Deposition date: 2004-03-02 Original release date: 2004-10-13
Authors: Aboitiz, Nuria; Vila-Perello, Miquel; Groves, Patrick; Asensio, Juan; Andreu, David; Canada, F.; Jimenez-Barbero, Jesus
Citation: Aboitiz, Nuria; Vila-Perello, Miquel; Groves, Patrick; Asensio, Juan; Andreu, David; Canada, F.; Jimenez-Barbero, Jesus. "NMR and modeling studies of protein-carbohydrate interactions: synthesis, three-dimensional structure, and recognition properties of a minimum hevein domain with binding affinity for chitooligosaccharides" ChemBioChem 5, 1245-1245 (2004).
Assembly members:
hevein, polymer, 32 residues, 3485 Da.
CTO, D-SACCHARIDE, 627.593 Da.
Natural source: Common Name: Para rubber tree Taxonomy ID: 3981 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Hevea brasiliensis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
hevein: EQCGRQAGGKLCPNNLCCSQ
WGWCGSTDEYCS
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 179 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HEV32 | 1 |
| 2 | N,N',N''-triacetylchitotriose | 2 |
Entities:
Entity 1, HEV32 32 residues - 3485 Da.
| 1 | GLU | GLN | CYS | GLY | ARG | GLN | ALA | GLY | GLY | LYS | ||||
| 2 | LEU | CYS | PRO | ASN | ASN | LEU | CYS | CYS | SER | GLN | ||||
| 3 | TRP | GLY | TRP | CYS | GLY | SER | THR | ASP | GLU | TYR | ||||
| 4 | CYS | SER |
Entity 2, N,N',N''-triacetylchitotriose - 627.593 Da.
| 1 | CTO |
Samples:
sample-1: hevein 0.5 mM; TRIACETYLCHITOTRIOSE 3 mM; Phosphate buffer 20 mM; NaCl 100 mM; H2O 90%; D2O 10%
conditions-1: ionic strength: 0.24 M; pH: 5.8; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| TOCSY | sample-1 | not available | conditions-1 |
| NOESY | sample-1 | not available | conditions-1 |
Software:
xwinnmr v3.2 - Data collection
XEASY v1.3.13 - Data analysis
DYANA v1.5 - Structure solution
AMBER v5.0 - Structure refinement
NMR spectrometers:
- Bruker AVANCE 800 MHz