BMRB Entry 36700

Name: Solution NMR structure of an RNA duplex containing pure CAG repeats
Published: 2025-12-12

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PDB ID: 9kad
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR36700
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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:

Solution NMR structure of an RNA duplex containing pure CAG repeats

Deposition date:

2024-10-28

Original release date:

2025-12-12

Authors:

Guo, P.; Wan, L.

Citation:

Citation: Wan, Liqi; Zhang, Chengwei; Liu, Yu; Zhang, Jiacheng; He, Lei; Zhang, Yuchao; Chen, Guangyong; Guo, Pei; Han, Da. "Small CAG Repeat RNA Forms a Duplex Structure with Sticky Ends That Promote RNA Condensation." J. Am. Chem. Soc. 147, 3813-3822 (2025).
PubMed: 39807887

Assembly members:

Assembly members:
RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*CP*AP*GP*CP*AP*GP*C)-3'), polymer, 14 residues, 4523.804 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):
RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*CP*AP*GP*CP*AP*GP*C)-3'): GCAGCAGCAGCAGC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	49

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	entity_1_1	1
2	entity_1_2	1

Entities:

Entity 1, entity_1_1 14 residues - 4523.804 Da.

1

G

C

A

G

C

A

G

C

A

G

2

C

A

G

C

Samples:

sample_1: RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*CP*AP*GP*CP*AP*GP*C)-3') 0.4 mM; EDTA 0.1 mM; magnesium chloride 5 mM; sodium phosphate 1 mM; DSS 0.02 mM; D2O, [U-2H], 99.96%

sample_conditions_1: ionic strength: 10 mM; pH: 7; 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 COSY	sample_1	isotropic	sample_conditions_1
2D 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - chemical shift assignment

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

NMR spectrometers:

Bruker AVANCE 700 MHz