Click here to enlarge.

PDB ID: 12aa
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR31297
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

Please specify the pdb ID.

Title:

NMR structure and free-energy simulations for rational design of myotonic dystrophy RNA inhibitors

Deposition date:

2026-03-21

Original release date:

2026-10-01

Authors:

Baisden, J.; Ainsley, J.; Ledeboer, M.

Citation:

Citation: Ledeboer, M.; Ainsley, J.; Baisden, J.; Ray, S.; Connolly, P.; Sinha, M.; Ha, V.; Sollomoni, I.; Angelbello, A.; Arsenault, M.; Bourque, E.; Skerlj, R.; Wang, Y.; Sun, Y.. "NMR structure and free-energy simulations for rational design of myotonic dystrophy RNA inhibitors " .

Assembly members:

Assembly members:
entity_1, polymer, 13 residues, 4133.501 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: GACAGCUGCUGUC

Data sets:

assigned_chemical_shifts
- assigned_chemical_shifts_1

Data type	Count
1H chemical shifts	75

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

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

Entities:

Entity 1, unit_1 13 residues - 4133.501 Da.

1

G

A

C

A

G

C

U

G

C

U

2

G

U

C

Samples:

sample_1: RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') 500 uM

sample_2: RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') 500 uM

sample_conditions_1: ionic strength: 20 mM; pH: 6.0; pressure: 1 atm; temperature: 308 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 1H-1H TOCSY	sample_1	isotropic	sample_conditions_1
2D NOESY	sample_2	isotropic	sample_conditions_1

Software:

TopSpin, Bruker Biospin - processing

Poky, Manthey, Tonelli, Clos II, Rahimi, Markley and Lee - chemical shift assignment, peak picking

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

NMR spectrometers:

Bruker AVANCE III 800 MHz

BMRB Entry 31297