BMRB Entry 20081
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR20081
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Citation: Verge, Sarah; Richard, Tristan; Moreau, Serge; Nurich, Alain; Merillon, Jean-Michel; Vercauteren, Joseph; Monti, Jean-Pierre. "First observation of solution structures of bradykinin-penta-O-galloyl-D-glucopyranose complexes as determined by NMR and simulated annealing." Biochim. Biophys. Acta 1571, 89-101 (2002).
PubMed: 12049789
Assembly members:
bradykinin, polymer, 9 residues, Formula weight is not available
BETA-1,2,3,4,6-PENTA-O-GALLOYL-D-GLUCOPYRANOSE, non-polymer, 940.677 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo Sapiens
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
bradykinin: RPPGFSPFR
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 57 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | bradykinin | 1 |
| 2 | penta-O-galloyl-D-glucopyranose | 2 |
Entities:
Entity 1, bradykinin 9 residues - Formula weight is not available
| 1 | ARG | PRO | PRO | GLY | PHE | SER | PRO | PHE | ARG |
Entity 2, penta-O-galloyl-D-glucopyranose - C41 H32 O26 - 940.677 Da.
| 1 | GGP |
Samples:
sample_1: bradykinin 20 mM; penta-O-galloyl-D-glucopyranose 20 mM; H2O 90%; DMSO 10%
sample_conditions_1: pH: 6.4; pressure: 1 atm; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H ROESY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HMBC | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
Software:
InsightII, Accelrys Software Inc. - geometry optimization
NMR spectrometers:
- Bruker Avance 500 MHz