BMRB Entry 31237

Name: LR4-488 peptide NMR structure
Published: 2025-04-03

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PDB ID: 9ny3
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31237
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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:

LR4-488 peptide NMR structure

Deposition date:

2025-03-26

Original release date:

2025-04-03

Authors:

Fry, D.; Burk, M.

Citation:

Citation: Burk, M.. "Overcoming Immune Checkpoint Inhibitor Resistance via Potent and Selective Dual avb6/8 Inhibitors Based on Engineered Lasso Peptides" .

Assembly members:

Assembly members:
entity_1, polymer, 20 residues, 2301.603 Da.

Natural source:

Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GGRGHVPEYFVRGDLISFYK

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
15N chemical shifts	22
1H chemical shifts	144

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1

Entities:

Entity 1, unit_1 20 residues - 2301.603 Da.

1		GLY	GLY	ARG	GLY	HIS	VAL	PRO	GLU	TYR	PHE
2		VAL	ARG	GLY	ASP	LEU	ILE	SER	PHE	TYR	LYS

Samples:

sample_1: LR4-488, [U-15N], 2.56 ± 0.05 mM

sample_conditions_1: ionic strength: 0 Not defined; pH: 5; pressure: 1 atm; temperature: 297 K

Experiments:

Name	Sample	Sample state	Sample conditions
1D 1H	sample_1	isotropic	sample_conditions_1
2D COSY	sample_1	isotropic	sample_conditions_1
2D TOCSY (mix = 60 ms)	sample_1	isotropic	sample_conditions_1
2D NOESY (mix = 200 ms)	sample_1	isotropic	sample_conditions_1
2D 1H-15N sofastHMQC	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker - data analysis

DYNAMO, Delaglio and Kuszewski - structure calculation

NMR spectrometers:

Bruker AVANCE NEO 700 MHz

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

1		GLY	GLY	ARG	GLY	HIS	VAL	PRO	GLU	TYR	PHE
2		VAL	ARG	GLY	ASP	LEU	ILE	SER	PHE	TYR	LYS

1		GLY	GLY	ARG	GLY	HIS	VAL	PRO	GLU	TYR	PHE
2		VAL	ARG	GLY	ASP	LEU	ILE	SER	PHE	TYR	LYS

1		GLY	GLY	ARG	GLY	HIS	VAL	PRO	GLU	TYR	PHE
2		VAL	ARG	GLY	ASP	LEU	ILE	SER	PHE	TYR	LYS