BMRB: 34735

Dimeric i-motif from 2'Farabinocytidine-modified TC5

Authors

Garavis, M., El Khoury, R., Damha, M.J., Gonzalez, C.

Assembly

DNA (5'-D(*TP*(CFL)P*(CFL)P*(CFL)P*(CFL)P*(CFL))-3')

Entity

1. DNA (5'-D(*TP*(CFL)P*(CFL)P*(CFL)P*(CFL)P*(CFL))-3') (polymer, Thiol state: not present), 6 monomers, 1858.072 × 2 Da Detail

TXXXXX

Total weight

3716.144 Da

Max. entity weight

1858.072 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 116, Other nucleus: null assignments Detail

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ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	DT	H1'	H	6.182
2	1	1	DT	H2'	H	2.313
3	1	1	DT	H2''	H	2.645
4	1	1	DT	H3'	H	4.778
5	1	1	DT	H5'	H	3.803
6	1	1	DT	H5''	H	3.803
7	1	1	DT	H6	H	7.643
8	1	1	DT	H71	H	1.805
9	1	1	DT	H72	H	1.805
10	1	1	DT	H73	H	1.805
11	1	2	CFL	H1'	H	6.331
12	1	2	CFL	H2'	H	5.227
13	1	2	CFL	H3'	H	4.947
14	1	2	CFL	H4'	H	4.194
15	1	2	CFL	H5	H	6.027
16	1	2	CFL	H5'1	H	4.191
17	1	2	CFL	H5'2	H	4.191
18	1	2	CFL	H6	H	7.668
19	1	2	CFL	F	F	-194.537
20	1	2	CFL	HN41	H	8.758
21	1	2	CFL	HN42	H	9.244
22	1	3	CFL	H1'	H	6.414
23	1	3	CFL	H2'	H	5.724
24	1	3	CFL	H3'	H	4.915
25	1	3	CFL	H4'	H	4.364
26	1	3	CFL	H5	H	5.935
27	1	3	CFL	H5'1	H	4.171
28	1	3	CFL	H5'2	H	4.171
29	1	3	CFL	H6	H	7.577
30	1	3	CFL	F	F	-189.286
31	1	3	CFL	HN41	H	8.392
32	1	3	CFL	HN42	H	9.232
33	1	4	CFL	H1'	H	6.300
34	1	4	CFL	H2'	H	5.133
35	1	4	CFL	H3'	H	4.764
36	1	4	CFL	H4'	H	4.474
37	1	4	CFL	H5	H	6.071
38	1	4	CFL	H5'1	H	4.084
39	1	4	CFL	H5'2	H	4.084
40	1	4	CFL	H6	H	7.758
41	1	4	CFL	F	F	-201.856
42	1	4	CFL	HN41	H	8.458
43	1	4	CFL	HN42	H	8.835
44	1	5	CFL	H1'	H	6.287
45	1	5	CFL	H2'	H	5.556
46	1	5	CFL	H3'	H	4.623
47	1	5	CFL	H4'	H	4.516
48	1	5	CFL	H5	H	6.038
49	1	5	CFL	H5'1	H	4.098
50	1	5	CFL	H5'2	H	4.098
51	1	5	CFL	H6	H	7.698
52	1	5	CFL	F	F	-192.259
53	1	5	CFL	HN41	H	8.721
54	1	5	CFL	HN42	H	9.177
55	1	6	CFL	H1'	H	6.570
56	1	6	CFL	H2'	H	5.148
57	1	6	CFL	H3'	H	4.498
58	1	6	CFL	H4'	H	4.280
59	1	6	CFL	H5	H	5.943
60	1	6	CFL	H6	H	7.686
61	1	6	CFL	F	F	-199.098
62	1	6	CFL	HN41	H	8.305
63	1	6	CFL	HN42	H	9.201
64	1	1	DT	H1'	H	6.182
65	1	1	DT	H2'	H	2.313
66	1	1	DT	H2''	H	2.645
67	1	1	DT	H3'	H	4.778
68	1	1	DT	H5'	H	3.803
69	1	1	DT	H5''	H	3.803
70	1	1	DT	H6	H	7.643
71	1	1	DT	H71	H	1.805
72	1	1	DT	H72	H	1.805
73	1	1	DT	H73	H	1.805
74	1	2	CFL	H1'	H	6.331
75	1	2	CFL	H2'	H	5.227
76	1	2	CFL	H3'	H	4.947
77	1	2	CFL	H4'	H	4.194
78	1	2	CFL	H5	H	6.027
79	1	2	CFL	H5'1	H	4.191
80	1	2	CFL	H5'2	H	4.191
81	1	2	CFL	H6	H	7.668
82	1	2	CFL	F	F	-194.537
83	1	2	CFL	HN41	H	8.758
84	1	2	CFL	HN42	H	9.244
85	1	3	CFL	H1'	H	6.414
86	1	3	CFL	H2'	H	5.724
87	1	3	CFL	H3'	H	4.915
88	1	3	CFL	H4'	H	4.364
89	1	3	CFL	H5	H	5.935
90	1	3	CFL	H5'1	H	4.171
91	1	3	CFL	H5'2	H	4.171
92	1	3	CFL	H6	H	7.577
93	1	3	CFL	F	F	-189.286
94	1	3	CFL	HN41	H	8.392
95	1	3	CFL	HN42	H	9.232
96	1	4	CFL	H1'	H	6.300
97	1	4	CFL	H2'	H	5.133
98	1	4	CFL	H3'	H	4.764
99	1	4	CFL	H4'	H	4.474
100	1	4	CFL	H5	H	6.071
101	1	4	CFL	H5'1	H	4.084
102	1	4	CFL	H5'2	H	4.084
103	1	4	CFL	H6	H	7.758
104	1	4	CFL	F	F	-201.856
105	1	4	CFL	HN41	H	8.458
106	1	4	CFL	HN42	H	8.835
107	1	5	CFL	H1'	H	6.287
108	1	5	CFL	H2'	H	5.556
109	1	5	CFL	H3'	H	4.623
110	1	5	CFL	H4'	H	4.516
111	1	5	CFL	H5	H	6.038
112	1	5	CFL	H5'1	H	4.098
113	1	5	CFL	H5'2	H	4.098
114	1	5	CFL	H6	H	7.698
115	1	5	CFL	F	F	-192.259
116	1	5	CFL	HN41	H	8.721
117	1	5	CFL	HN42	H	9.177
118	1	6	CFL	H1'	H	6.570
119	1	6	CFL	H2'	H	5.148
120	1	6	CFL	H3'	H	4.498
121	1	6	CFL	H4'	H	4.280
122	1	6	CFL	H5	H	5.943
123	1	6	CFL	H6	H	7.686
124	1	6	CFL	F	F	-199.098
125	1	6	CFL	HN41	H	8.305
126	1	6	CFL	HN42	H	9.201

Release date

2022-06-21

Citation

i-Motif folding intermediates with zero-nucleotide loops are trapped by 2'-fluoroarabinocytidine via F···H and O···H hydrogen bonds
El-Khoury, R., Macaluso, V., Hennecker, C., Mittermaier, A.K., Orozco, M., Gonzalez, C., Garavis, M., Damha, M.J.
Commun. Chem. (2023), 6, 31-31, PubMed 36797370 , DOI 10.1038/s42004-023-00831-7 , Abstract

Experiments performed 4 experiments Detail