BMRB: 31190

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), 376.455 Da

Total weight

8769.403 Da

Max. entity weight

4196.474 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 78 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	12.211	0	1
2	1	1	G	H1'	H	5.631	0	1
3	1	1	G	H2'	H	4.753	0	1
4	1	1	G	H8	H	8.021	0	1
5	1	2	A	H1'	H	6.021	0	1
6	1	2	A	H2	H	7.77	0	1
7	1	2	A	H2'	H	4.494	0	1
8	1	2	A	H3'	H	4.739	0	1
9	1	2	A	H8	H	8.146	0	1
10	1	3	C	H1'	H	5.384	0	1
11	1	3	C	H2'	H	4.298	0	1
12	1	3	C	H3'	H	4.49	0	1
13	1	3	C	H5	H	5.179	0	1
14	1	3	C	H6	H	7.552	0	1
15	1	3	C	H41	H	8.189	0	1
16	1	3	C	H42	H	6.869	0	1
17	1	4	A	H1'	H	5.854	0	1
18	1	4	A	H2	H	6.996	0	1
19	1	4	A	H2'	H	4.542	0	1
20	1	4	A	H3'	H	4.674	0	1
21	1	4	A	H8	H	7.928	0	1
22	1	5	G	H1	H	13.371	0	1
23	1	5	G	H1'	H	5.565	0	1
24	1	5	G	H2'	H	4.244	0	1
25	1	5	G	H3'	H	4.394	0	1
26	1	5	G	H8	H	7.217	0	1
27	1	6	C	H1'	H	5.525	0	1
28	1	6	C	H2'	H	4.199	0	1
29	1	6	C	H3'	H	4.344	0	1
30	1	6	C	H5	H	4.986	0	1
31	1	6	C	H6	H	7.358	0	1
32	1	7	U	H1'	H	5.534	0	1
33	1	7	U	H2'	H	4.181	0	1
34	1	7	U	H3	H	10.424	0	1
35	1	7	U	H5	H	5.531	0	1
36	1	7	U	H6	H	7.715	0	1
37	1	8	G	H1'	H	5.658	0	1
38	1	8	G	H2'	H	4.324	0	1
39	1	8	G	H8	H	7.725	0	1
40	1	9	C	H1'	H	5.498	0	1
41	1	9	C	H2'	H	4.333	0	1
42	1	9	C	H3'	H	4.415	0	1
43	1	9	C	H5	H	5.175	0	1
44	1	9	C	H6	H	7.707	0	1
45	1	9	C	H41	H	8.51	0	1
46	1	9	C	H42	H	6.725	0	1
47	1	10	U	H1'	H	5.503	0	1
48	1	10	U	H2'	H	4.513	0	1
49	1	10	U	H3	H	13.528	0	1
50	1	10	U	H3'	H	4.612	0	1
51	1	10	U	H5	H	5.337	0	1
52	1	10	U	H6	H	7.886	0	1
53	1	11	G	H1	H	12.5	0	1
54	1	11	G	H1'	H	5.738	0	1
55	1	11	G	H2'	H	4.388	0	1
56	1	11	G	H3'	H	4.537	0	1
57	1	11	G	H8	H	7.714	0	1
58	1	12	U	H1'	H	5.464	0	1
59	1	12	U	H2'	H	4.179	0	1
60	1	12	U	H3	H	14.443	0	1
61	1	12	U	H3'	H	4.425	0	1
62	1	12	U	H5	H	5.023	0	1
63	1	12	U	H6	H	7.741	0	1
64	1	13	C	H1'	H	5.785	0	1
65	1	13	C	H2'	H	3.955	0	1
66	1	13	C	H3'	H	4.14	0	1
67	1	13	C	H5	H	5.54	0	1
68	1	13	C	H6	H	7.658	0	1
69	1	13	C	H41	H	8.253	0	1
70	1	13	C	H42	H	6.956	0	1
71	2	1	A1AZL	H1	H	7.555	0	1
72	2	1	A1AZL	H2	H	7.555	0	1
73	2	1	A1AZL	H3	H	7.641	0	1
74	2	1	A1AZL	H4	H	7.641	0	1
75	2	1	A1AZL	H5	H	7.997	0	1
76	2	1	A1AZL	H6	H	7.997	0	1
77	2	1	A1AZL	H7	H	7.725	0	1
78	2	1	A1AZL	H8	H	7.725	0	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 4 experiments Detail

Chemical shift validation 4 contents Detail