BMRB: 31191

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') (polymer, Thiol state: not present), 13 monomers, 4196.474 × 2 Da Detail

GACAGCUGCU GUC

Total weight

8392.948 Da

Max. entity weight

4196.474 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chemcal Shifts

¹H: 107 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	12.593	0
2	1	1	G	H1'	H	5.71	0
3	1	1	G	H2'	H	4.835	0
4	1	1	G	H3'	H	4.654	0
5	1	1	G	H4'	H	4.396	0
6	1	1	G	H5''	H	3.927	0
7	1	1	G	H8	H	8.053	0
8	1	2	A	H1'	H	6.074	0
9	1	2	A	H2	H	7.818	0
10	1	2	A	H2'	H	4.521	0
11	1	2	A	H3'	H	4.637	0
12	1	2	A	H4'	H	4.542	0
13	1	2	A	H5'	H	4.4	0
14	1	2	A	H5''	H	4.226	0
15	1	2	A	H8	H	8.188	0
16	1	3	C	H1'	H	5.425	0
17	1	3	C	H2'	H	4.321	0
18	1	3	C	H3'	H	4.51	0
19	1	3	C	H4'	H	4.413	0
20	1	3	C	H5	H	5.21	0
21	1	3	C	H5'	H	4.096	0
22	1	3	C	H5''	H	4.063	0
23	1	3	C	H6	H	7.607	0
24	1	3	C	H41	H	8.272	0
25	1	3	C	H42	H	6.953	0
26	1	4	A	H1'	H	5.88	0
27	1	4	A	H2	H	7.021	0
28	1	4	A	H2'	H	4.555	0
29	1	4	A	H3'	H	4.718	0
30	1	4	A	H4'	H	4.483	0
31	1	4	A	H5'	H	4.133	0
32	1	4	A	H5''	H	4.333	0
33	1	4	A	H8	H	7.975	0
34	1	5	G	H1	H	13.47	0
35	1	5	G	H1'	H	5.612	0
36	1	5	G	H2'	H	4.349	0
37	1	5	G	H3'	H	4.458	0
38	1	5	G	H4'	H	4.418	0
39	1	5	G	H5''	H	4.056	0
40	1	5	G	H8	H	7.298	0
41	1	6	C	H1'	H	5.462	0
42	1	6	C	H2'	H	4.293	0
43	1	6	C	H3'	H	4.311	0
44	1	6	C	H4'	H	4.351	0
45	1	6	C	H5	H	5.144	0
46	1	6	C	H5''	H	4.025	0
47	1	6	C	H6	H	7.476	0
48	1	6	C	H41	H	8.341	0
49	1	6	C	H42	H	6.649	0
50	1	7	U	H1'	H	5.475	0
51	1	7	U	H2'	H	4.294	0
52	1	7	U	H3	H	10.297	0
53	1	7	U	H3'	H	4.403	0
54	1	7	U	H5	H	5.462	0
55	1	7	U	H5''	H	4.065	0
56	1	7	U	H6	H	7.603	0
57	1	8	G	H1	H	13.242	0
58	1	8	G	H1'	H	5.769	0
59	1	8	G	H2'	H	4.534	0
60	1	8	G	H3'	H	4.637	0
61	1	8	G	H4'	H	4.439	0
62	1	8	G	H5'	H	4.07	0
63	1	8	G	H5''	H	4.123	0
64	1	8	G	H8	H	7.825	0
65	1	9	C	H1'	H	5.515	0
66	1	9	C	H2'	H	4.354	0
67	1	9	C	H3'	H	4.436	0
68	1	9	C	H4'	H	4.532	0
69	1	9	C	H5	H	5.234	0
70	1	9	C	H5''	H	4.114	0
71	1	9	C	H6	H	7.765	0
72	1	9	C	H41	H	8.586	0
73	1	9	C	H42	H	6.848	0
74	1	10	U	H1'	H	5.514	0
75	1	10	U	H2'	H	4.649	0
76	1	10	U	H3	H	13.566	0
77	1	10	U	H3'	H	4.608	0
78	1	10	U	H4'	H	4.559	0
79	1	10	U	H5	H	5.44	0
80	1	10	U	H5''	H	4.109	0
81	1	10	U	H6	H	7.936	0
82	1	11	G	H1	H	12.604	0
83	1	11	G	H1'	H	5.77	0
84	1	11	G	H2'	H	4.418	0
85	1	11	G	H3'	H	4.563	0
86	1	11	G	H4'	H	4.482	0
87	1	11	G	H5'	H	4.124	0
88	1	11	G	H8	H	7.737	0
89	1	12	U	H1'	H	5.479	0
90	1	12	U	H2'	H	4.227	0
91	1	12	U	H3	H	14.623	0
92	1	12	U	H3'	H	4.465	0
93	1	12	U	H4'	H	4.555	0
94	1	12	U	H5	H	5.106	0
95	1	12	U	H5'	H	4.054	0
96	1	12	U	H5''	H	4.38	0
97	1	12	U	H6	H	7.802	0
98	1	13	C	H1'	H	5.832	0
99	1	13	C	H2'	H	3.968	0
100	1	13	C	H3'	H	4.45	0
101	1	13	C	H4'	H	4.005	0
102	1	13	C	H5	H	5.634	0
103	1	13	C	H5'	H	4.153	0
104	1	13	C	H6	H	7.741	0
105	1	13	C	H41	H	8.424	0
106	1	13	C	H42	H	7.036	0
107	1	8	G	H1'	H	5.762	0

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'), : 1 : 4 entities Detail

Experiments performed 3 experiments Detail

Chemical shift validation 3 contents Detail