BMRB Entry 51622

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51622

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Title:
Asp-9 bivalirudin, a bivalirudin process impurity, in DMSO
Deposition date:
2022-09-10
Original release date:
2022-09-15
Authors:
Mishra, Subrata; Bhavaraju, Sitaram
Citation:

Citation: Mishra, Subrata; Bhavaraju, Sitaram. "Asp-9 bivalirudin, a bivalirudin process impurity, in DMSO"  .

Assembly members:

Assembly members:
entity_1, polymer, 20 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Hirudo medicinalis   Taxonomy ID: 6421   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Hirudo medicinalis

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: XPRPGGGGDGDFEEIPEEYL

Data sets:
Data typeCount
13C chemical shifts98
15N chemical shifts17
1H chemical shifts130

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1Asp9 bivalirudin1

Entities:

Entity 1, Asp9 bivalirudin 20 residues - Formula weight is not available

1st amino acid is (D), the rest are all (L).

1   DPNPROARGPROGLYGLYGLYGLYASPGLY
2   ASPPHEGLUGLUILEPROGLUGLUTYRLEU

Samples:

sample_1: Asp9 Bivalirudin 24 mg/mL; DMSO, [U-2H], 100%

sample_conditions_1: ionic strength: 0 M; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQC TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC TOCSYsample_1isotropicsample_conditions_1
2D 1H-13C HMBCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1

Software:

TOPSPIN - collection, processing

SPARKY - chemical shift assignment

X-PLOR NIH - refinement, structure solution

NMR spectrometers:

  • Bruker AVANCE III 600 MHz

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks