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PDB ID: 9dlm
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31203
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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: NMR structures of small molecules bound to a model of an RNA CAG repeat expansion.
Published: 2026-03-31

Title:

NMR structures of small molecules bound to a model of an RNA CAG repeat expansion.

Deposition date:

2024-09-11

Original release date:

2026-03-31

Authors:

Chen, J.; Taghavi, A.; Disney, M.; Fountain, M.; Childs-Disney, J.

Citation:

Citation: Chen, J.; Taghavi, A.; Disney, M.; Fountain, M.. "NMR structures of small molecules bound to a model of an RNA CAG repeat expansion." Nucleic Acids Res. ., .-..

Assembly members:

Assembly members:
entity_1, polymer, 13 residues, 4156.541 Da.
entity_2, non-polymer, 376.455 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GACAGCAGCUGUC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	84

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	unit_1	1
2	unit_2	1
3	unit_3	2

Entities:

Entity 1, unit_1 13 residues - 4156.541 Da.

1

G

A

C

A

G

C

A

G

C

U

2

G

U

C

Entity 2, unit_3 - C21 H24 N6 O - 376.455 Da.

1

A1AZL

Samples:

sample_1: RNA (5'-R(*GP*AP*CP*AP*GP*CP*AP*GP*CP*UP*GP*UP*C)-3') 0.3 mM; 1-(2-ammonioethyl)-2-(4-((4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl)carbamoyl)phenyl)-4,5-dihydro-1H-imidazol-3-ium 0.6 mM; potassium phosphate 5 mM; EDTA 0.5 mM

sample_2: RNA (5'-R(*GP*AP*CP*AP*GP*CP*AP*GP*CP*UP*GP*UP*C)-3') 0.3 mM; 1-(2-ammonioethyl)-2-(4-((4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl)carbamoyl)phenyl)-4,5-dihydro-1H-imidazol-3-ium 0.6 mM; potassium phosphate 5 mM; EDTA 0.5 mM

sample_conditions_1: ionic strength: 5 mM; pH: 6.0; pressure: 1 atm; temperature: 298 K

sample_conditions_2: ionic strength: 5 mM; pH: 6.0; pressure: 1 atm; temperature: 288 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D NOESY	sample_1	isotropic	sample_conditions_1
2D DQF-COSY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_2	isotropic	sample_conditions_2

Software:

TopSpin v3.5, Bruker Biospin - processing

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

NMRFAM-SPARKY v1.3, NMRFAM-SPARKY - chemical shift assignment

NMR spectrometers:

Bruker AVANCE III HD 700 MHz
Bruker AVANCE III HD 850 MHz

BMRB Entry 31203