BMRB Entry 51621
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51621
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Title: Bivalirudin in DMSO
Deposition date: 2022-09-10 Original release date: 2022-09-15
Authors: Mishra, Subrata; Bhavaraju, Sitaram
Citation: Mishra, Subrata; Bhavaraju, Sitaram. "Bivalirudin in DMSO" .
Assembly members:
entity_1, polymer, 20 residues, Formula weight is not available
Natural source: Common Name: Hirudo medicinalis Taxonomy ID: 6421 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Hirudo medicinalis
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XPRPGGGGNGDFEEIPEEYL
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 98 |
| 15N chemical shifts | 18 |
| 1H chemical shifts | 132 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | bivalirudin | 1 |
Entities:
Entity 1, bivalirudin 20 residues - Formula weight is not available
1st amino acid is (D), the rest are all (L).
| 1 | DPN | PRO | ARG | PRO | GLY | GLY | GLY | GLY | ASN | GLY | |
| 2 | ASP | PHE | GLU | GLU | ILE | PRO | GLU | GLU | TYR | LEU |
Samples:
sample_1: bivalirudin polypeptide 20 mg/mL; DMSO, [U-2H], 600 uL
sample_conditions_1: ionic strength: 0 M; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 13C HMBC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
TOPSPIN - collection, processing
X-PLOR NIH - refinement, structure solution
SPARKY - chemical shift assignment
NMR spectrometers:
- Bruker AVANCE III 600 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts