BMRB Entry 31189

Title:
Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1
Deposition date:
2024-07-18
Original release date:
2024-08-02
Authors:
Chen, J.; Taghavi, A.; Disney, M.; Fountain, M.; Childs-Disney, J.
Citation:

Citation: Chen, J.; Taghavi, A.; Frank, A.; Fountain, M.; Choudhary, S.; Roy, S.; Childs-Disney, J.; Disney, M.. "Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1."  Bioorg. Med. Chem. Lett. 111, 129888-129888 (2024).
PubMed: 39002937

Assembly members:

Assembly members:
entity_1, polymer, 13 residues, 4133.501 Da.
entity_2, non-polymer, 312.327 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:
Data typeCount
1H chemical shifts90

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_21
3unit_32

Entities:

Entity 1, unit_1 13 residues - 4133.501 Da.

1   GACAGCUGCU
2   GUC

Entity 2, unit_3 - C15 H16 N6 O2 - 312.327 Da.

1   A1AZM

Samples:

sample_1: RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') 0.3 mM; 4-guanidinophenyl 4-guanidinobenzoate 0.6 mM; potassium phosphate 5 mM; EDTA 0.25 mM

sample_2: RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3') 0.3 mM; potassium phosphate 5 mM; EDTA 0.25 mM; (3S,3'R,5R,6S,7cis)-7',8'-didehydro-5,6-dihydro-5,6-epoxy-beta,beta-carotene-3,3'-diol 0.6 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: 279 K

Experiments:

NameSampleSample stateSample conditions
2D NOESYsample_1isotropicsample_conditions_1
2D DQF-COSYsample_1isotropicsample_conditions_1
2D NOESYsample_2isotropicsample_conditions_2

Software:

TopSpin, Bruker Biospin - collection

Amber v20, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - structure calculation

NMRFAM-SPARKY v1.470, Goddard TD & Kneller DG (2008) SPARKY 3. University of California, San Francisco. - data analysis

NMR spectrometers:

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