BMRB Entry 36616

Name: Solution NMR structure of a DNA hairpin formed by pure CTG repeats
Published: 2025-12-12

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PDB ID: 8x4f
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36616
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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Solution NMR structure of a DNA hairpin formed by pure CTG repeats

Deposition date:

2023-11-15

Original release date:

2025-12-12

Authors:

Guo, P.; Wan, L.; Han, D.

Citation:

Citation: Wan, Liqi; He, Axin; Li, Jinxing; Guo, Pei; Han, Da. "High-Resolution NMR Structures of Intrastrand Hairpins Formed by CTG Trinucleotide Repeats." ACS Chem. Neurosci. 15, 868-876 (2024).
PubMed: 38319692

Assembly members:

Assembly members:
DNA (5'-D(*GP*CP*TP*GP*CP*TP*GP*CP*TP*GP*CP*TP*GP*C)-3'), polymer, 14 residues, 4263.751 Da.
SODIUM ION, non-polymer, 22.99 Da.

Natural source:

Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens

Experimental source:

Experimental source: Production method: chemical synthesis Host organism: unidentified

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DNA (5'-D(*GP*CP*TP*GP*CP*TP*GP*CP*TP*GP*CP*TP*GP*C)-3'): GCTGCTGCTGCTGC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	137

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1	1
2	entity_NA	2

Entities:

Entity 1, entity_1 14 residues - 4263.751 Da.

1

DG

DC

DT

DG

DC

DT

DG

DC

DT

DG

2

DC

DT

DG

DC

Entity 2, entity_NA - Na - 22.99 Da.

1

NA

2

NA

Samples:

sample_1: DNA (5'-D(*GP*CP*TP*GP*CP*TP*GP*CP*TP*GP*CP*TP*GP*C)-3') 0.5 mM; sodium phosphate 1 mM; DSS 0.02 mM; D2O, [U-2H], 99.96%

sample_conditions_1: ionic strength: 1 mM; pH: 7.0; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-1H NOESY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H COSY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - data analysis

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure calculation

NMR spectrometers:

Bruker AVANCE NEO 600 MHz