BMRB Entry 51618

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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/BMR51618
MolProbity Validation Chart

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NMR-STAR v3 text file.
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All files associated with the entry

Title:
Bivalirudin in H2O
Deposition date:
2022-09-07
Original release date:
2022-09-14
Authors:
Mishra, Subrata; Bhavaraju, Sitaram
Citation:

Citation: Mishra, Subrata; Bhavaraju, Sitaram. "Bivalirudin in H2O"  .

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: XPRPGGGGNGDFEEIPEEYL

Data sets:
Data typeCount
13C chemical shifts94
15N chemical shifts17
1H chemical shifts127

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1bivalirudin1

Entities:

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

The 1st amino acid is (D) while the rest are all (L)

1   DPNPROARGPROGLYGLYGLYGLYASNGLY
2   ASPPHEGLUGLUILEPROGLUGLUTYRLEU

Samples:

sample_1: Bivalirudin 20 mg; sodium phosphate 20 mM

sample_conditions_1: ionic strength: 0.020 M; pH: 4.6; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
2D 1H-1H NOESYsample_1isotropicsample_conditions_1
2D 13C HMBCsample_1isotropicsample_conditions_1
2D 13C HSQC TOCSYsample_1isotropicsample_conditions_1
2D 15N HSQCTOCSYsample_1isotropicsample_conditions_1

Software:

SPARKY - chemical shift assignment

TALOS-N - refinement

X-PLOR NIH - refinement

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