BMRB Entry 6637
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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/BMR6637
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Title: On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Chitooligosaccharides by Hevein Domains. NMR Studies of the Structure and Binding Affinity of AcAMP2-Like Peptides with non Natural Napthyl and Fluoroaromatic Residues PubMed: 16220560
Deposition date: 2005-05-16 Original release date: 2005-05-25
Authors: Chavez, M.; Andreu, Cecilia; Vidal, Paloma; Freire, Felix; Aboitiz, Nuria; Groves, Patrick; Asensio, Juan; Asensio, Gregorio; Muraki, Michiro; Canada, F.; Jimenez-Barbero, Jesus
Citation: Chavez, M.; Andreu, Cecilia; Vidal, Paloma; Aboitiz, Nuria; Freire, Felix; Groves, Patrick; Asensio, Juan; Asensio, Gregorio; Muraki, Michiro; Canada, F.; Jimenez-Barbero, Jesus. "On the Importance of Carbohydrate-Aromatic Interactions for the Molecular Recognition of Oligosaccharides by Proteins: NMR Studies of the Structure and Binding Affinity of AcAMP2-Like Peptides with Non-Natural Napthyl and Fluoroaromatic Residues." Chem. Eur. J. 11, 7060-7074 (2005).
Assembly members:
AcAMP2, polymer, 30 residues, 3240 Da.
CTO, non-polymer, 627.593 Da.
Natural source: Common Name: inca wheat, love-lies bleendig, tassel flower Taxonomy ID: 3567 Superkingdom: Eukaryota Kingdom: Viridiplantae Genus/species: Amaranthus caudatus
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
AcAMP2: VGECVRGRCPSGMCCSQXGY
CGKGPKYCGR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 150 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | AcAMP2F18Nalb | 1 |
| 2 | triacetylchitotriose | 2 |
Entities:
Entity 1, AcAMP2F18Nalb 30 residues - 3240 Da.
| 1 | VAL | GLY | GLU | CYS | VAL | ARG | GLY | ARG | CYS | PRO | |
| 2 | SER | GLY | MET | CYS | CYS | SER | GLN | NAL | GLY | TYR | |
| 3 | CYS | GLY | LYS | GLY | PRO | LYS | TYR | CYS | GLY | ARG |
Entity 2, triacetylchitotriose - C24 H41 N3 O16 - 627.593 Da.
| 1 | CTO |
Samples:
sample-1: AcAMP2 2 mM; TRIACETYLCHITOTRIOSE 16 mM; Phosphate buffer 20 mM; NaCl 100 mM; H2O 90%; D2O 10%
conditions-1: ionic strength: 0.15 M; pH: 5.6; 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