BMRB Entry 51623

Name: desGlu13 bivalirudin, a bivalirudin process impurity, in DMSO
Published: 2022-09-15

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51623

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

desGlu13 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. "desGlu13 bivalirudin, a bivalirudin process impurity, in DMSO" .

Assembly members:

Assembly members:
entity_1, polymer, 19 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: XPRPGGGGNGDFEIPEEYL

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	93
15N chemical shifts	17
1H chemical shifts	126

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	desGlu13 bivalirudin	1

Entities:

Entity 1, desGlu13 bivalirudin 19 residues - Formula weight is not available

The first amino acid is (D)

1

DPN

PRO

ARG

PRO

GLY

ASN

GLY

2

ASP

PHE

GLU

ILE

PRO

GLU

TYR

LEU

Samples:

sample_1: desGlu13 bivalirudin 18 mg/mL; DMSO, [U-2H], 100%

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 1H-13C HSQC TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-13C HMBC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - collection, processing

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 peaks
SPARKY: Backbone or all simulated peaks