Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR53704

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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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Name: Cotadutide
Published: 2026-05-07

Title:

Cotadutide

Deposition date:

2026-04-02

Original release date:

2026-05-07

Authors:

Schubeis, Tobias

Citation:

Citation: Schubeis, Tobias; Svensk Ankarberg, Anna; Lindkvist, Maria; Treacher, Kevin; Martin, Dave; Brooks, Stephanie; Lundberg, Dan; Embrey, Kevin; Zhang, Yan; Schantz, Staffan; Lesage, Anne; Pintacuda, Guido. "Natural-Abundance NMR Across the Structural Landscape of a Therapeutic Peptide" .

Assembly members:

Assembly members:
entity_1, polymer, 30 residues, Formula weight is not available

Natural source:

Natural source: Common Name: not available Taxonomy ID: not available Superkingdom: not available Kingdom: not available Genus/species: not available not available

Experimental source:

Experimental source: Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: HSQGTFTSDKSEYLDSERAR DFVAWLEAGG

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
13C chemical shifts	94
15N chemical shifts	10
1H chemical shifts	167

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	Cotadutide	1

Entities:

Entity 1, Cotadutide 30 residues - Formula weight is not available

1	HIS	SER	GLN	GLY	THR	PHE	THR	SER	ASP	LYS
2	SER	GLU	TYR	LEU	ASP	SER	GLU	ARG	ALA	ARG
3	ASP	PHE	VAL	ALA	TRP	LEU	GLU	ALA	GLY	GLY

Samples:

sample_1: cotadutide 40 mg/mL; potassium phosphate 20 mM

sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 313 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	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
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1

Software:

TOPSPIN - processing

CcpNMR v2 - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III 600 MHz
Bruker AVANCE NEO 800 MHz

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

1	HIS	SER	GLN	GLY	THR	PHE	THR	SER	ASP	LYS
2	SER	GLU	TYR	LEU	ASP	SER	GLU	ARG	ALA	ARG
3	ASP	PHE	VAL	ALA	TRP	LEU	GLU	ALA	GLY	GLY

1	HIS	SER	GLN	GLY	THR	PHE	THR	SER	ASP	LYS
2	SER	GLU	TYR	LEU	ASP	SER	GLU	ARG	ALA	ARG
3	ASP	PHE	VAL	ALA	TRP	LEU	GLU	ALA	GLY	GLY

BMRB Entry 53704