BMRB: 31188

Structures of small molecules bound to RNA repeat expansions that cause Huntington's disease-like 2 and myotonic dystrophy type 1

Authors

Chen, J.L., Taghavi, A., Disney, M.D., Fountain, M.A., Childs-Disney, J.L.

Assembly

RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3')

Entity

1. RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), entity 1 (polymer, Thiol state: not present), 13 monomers, 4196.474 × 2 Da Detail

GACAGCUGCU GUC

2. RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), entity 2 (non-polymer), 306.362 Da

Total weight

8699.311 Da

Max. entity weight

4196.474 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 96 assignments Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	G	H1	H	12.41	0.00	1
2	1	1	G	H1'	H	5.63	0.00	1
3	1	1	G	H2'	H	4.75	0.00	1
4	1	1	G	H3'	H	4.63	0.00	1
5	1	1	G	H4'	H	4.38	0.00	1
6	1	1	G	H5'	H	4.03	0.00	1
7	1	1	G	H8	H	7.96	0.00	1
8	1	2	A	H1'	H	6.04	0.00	1
9	1	2	A	H2	H	7.81	0.00	1
10	1	2	A	H2'	H	4.49	0.00	1
11	1	2	A	H3'	H	4.77	0.00	1
12	1	2	A	H4'	H	4.53	0.00	1
13	1	2	A	H8	H	8.16	0.00	1
14	1	3	C	H1'	H	5.43	0.00	1
15	1	3	C	H2'	H	4.32	0.00	1
16	1	3	C	H3'	H	4.52	0.00	1
17	1	3	C	H4'	H	4.40	0.00	1
18	1	3	C	H5	H	5.18	0.00	1
19	1	3	C	H6	H	7.63	0.00	1
20	1	3	C	H41	H	8.247	0.00	1
21	1	3	C	H42	H	6.893	0.00	1
22	1	4	A	H1'	H	5.88	0.00	1
23	1	4	A	H2	H	7.04	0.00	1
24	1	4	A	H2'	H	4.55	0.00	1
25	1	4	A	H3'	H	4.72	0.00	1
26	1	4	A	H4'	H	4.47	0.00	1
27	1	4	A	H8	H	7.96	0.00	1
28	1	5	G	H1	H	13.48	0.00	1
29	1	5	G	H1'	H	5.60	0.00	1
30	1	5	G	H2'	H	4.32	0.00	1
31	1	5	G	H3'	H	4.44	0.00	1
32	1	5	G	H4'	H	4.41	0.00	1
33	1	5	G	H8	H	7.27	0.00	1
34	1	6	C	H1'	H	5.50	0.00	1
35	1	6	C	H2'	H	4.25	0.00	1
36	1	6	C	H3'	H	4.35	0.00	1
37	1	6	C	H4'	H	4.35	0.00	1
38	1	6	C	H5	H	5.13	0.00	1
39	1	6	C	H6	H	7.45	0.00	1
40	1	6	C	H41	H	8.314	0.00	1
41	1	6	C	H42	H	6.64	0.00	1
42	1	7	U	H1'	H	5.56	0.00	1
43	1	7	U	H2'	H	4.28	0.00	1
44	1	7	U	H3'	H	4.47	0.00	1
45	1	7	U	H4'	H	4.38	0.00	1
46	1	7	U	H6	H	7.64	0.00	1
47	1	8	G	H1	H	13.22	0.00	1
48	1	8	G	H1'	H	5.63	0.00	1
49	1	8	G	H2'	H	4.53	0.00	1
50	1	8	G	H8	H	7.80	0.00	1
51	1	9	C	H1'	H	5.53	0.00	1
52	1	9	C	H2'	H	4.35	0.00	1
53	1	9	C	H3'	H	4.44	0.00	1
54	1	9	C	H5	H	5.19	0.00	1
55	1	9	C	H6	H	7.76	0.00	1
56	1	9	C	H41	H	8.553	0.00	1
57	1	9	C	H42	H	6.786	0.00	1
58	1	10	U	H1'	H	5.53	0.00	1
59	1	10	U	H2'	H	4.63	0.00	1
60	1	10	U	H3	H	13.64	0.00	1
61	1	10	U	H5	H	5.36	0.00	1
62	1	10	U	H6	H	7.95	0.00	1
63	1	11	G	H1	H	12.62	0.00	1
64	1	11	G	H1'	H	5.78	0.00	1
65	1	11	G	H2'	H	4.42	0.00	1
66	1	11	G	H3'	H	4.58	0.00	1
67	1	11	G	H4'	H	4.48	0.00	1
68	1	11	G	H8	H	7.76	0.00	1
69	1	12	U	H1'	H	5.48	0.00	1
70	1	12	U	H2'	H	4.20	0.00	1
71	1	12	U	H3	H	14.62	0.00	1
72	1	12	U	H3'	H	4.46	0.00	1
73	1	12	U	H4'	H	4.38	0.00	1
74	1	12	U	H5	H	5.12	0.00	1
75	1	12	U	H6	H	7.80	0.00	1
76	1	13	C	H1'	H	5.83	0.00	1
77	1	13	C	H2'	H	3.92	0.00	1
78	1	13	C	H3'	H	4.17	0.00	1
79	1	13	C	H4'	H	4.44	0.00	1
80	1	13	C	H5	H	5.63	0.00	1
81	1	13	C	H6	H	7.75	0.00	1
82	1	13	C	H41	H	8.359	0.00	1
83	1	13	C	H42	H	7.029	0.00	1
84	2	1	MQC	H1	H	8.72	0.00	1
85	2	1	MQC	H16	H	2.49	0.00	1
86	2	1	MQC	H17	H	2.49	0.00	1
87	2	1	MQC	H18	H	3.77	0.00	1
88	2	1	MQC	H19	H	3.77	0.00	1
89	2	1	MQC	H2	H	8.06	0.00	1
90	2	1	MQC	H20	H	3.77	0.00	1
91	2	1	MQC	H3	H	7.81	0.00	1
92	2	1	MQC	H4	H	6.74	0.00	1
93	2	1	MQC	H5	H	6.89	0.00	1
94	2	1	MQC	H6	H	6.92	0.00	1
95	2	1	MQC	H7	H	7.38	0.00	1
96	2	1	MQC	H8	H	6.95	0.00	1

Release date

2024-07-30

Citation

NMR structures of small molecules bound to a model of a CUG RNA repeat expansion
Chen, J.L., Taghavi, A., Frank, A.J., Fountain, M.A., Choudhary, S., Roy, S., Childs-Disney, J.L., Disney, M.D.
Bioorg. Med. Chem. Lett. (2024), 111, 129888-129888, PubMed 39002937 , DOI 10.1016/j.bmcl.2024.129888 , Abstract

Entries sharing articles BMRB: 3 entries Detail

Related entities 1. RNA (5'-R(*GP*AP*CP*AP*GP*CP*UP*GP*CP*UP*GP*UP*C)-3'), entity 1, : 1 : 3 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 4 contents Detail