BMRB: 34914

Single acyclic phosphonate nucleotide (S)-ZNA modification on DNA hairpin

Authors

Li, X., Groaz, E., Herdewijn, P., Lescrinier, E.

Assembly

C modifed (S)-ZNA

Entity

1. C modifed (S)-ZNA (polymer, Thiol state: not present), 12 monomers, 3698.354 Da Detail

CGCGAATTXG CG

Formula weight

3698.354 Da

Source organism

synthetic construct

Exptl. method

solution NMR

Data set

assigned_chemical_shifts, spectral_peak_list

Chemcal Shifts

¹H: 103, ¹³C: 78, ³¹P: 9 assignments Detail

Download

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• TSV

ID	Entity ID	Seq ID	Comp ID	Atom ID	Atom type	Val	Val err	Ambig. code
1	1	1	DC	H1'	H	5.823	0.000
2	1	1	DC	H2'	H	1.928	0.000
3	1	1	DC	H2''	H	2.404	0.000
4	1	1	DC	H3'	H	4.709	0.000
5	1	1	DC	H4'	H	4.076	0.000
6	1	1	DC	H5	H	5.951	0.000
7	1	1	DC	H5'	H	3.720	0.000
8	1	1	DC	H6	H	7.639	0.000
9	1	1	DC	C1'	C	85.685	0.000
10	1	1	DC	C2'	C	37.374	0.000
11	1	1	DC	C3'	C	75.504	0.000
12	1	1	DC	C4'	C	85.725	0.000
13	1	1	DC	C5	C	96.837	0.000
14	1	1	DC	C5'	C	61.226	0.000
15	1	1	DC	C6	C	140.923	0.000
16	1	2	DG	H1'	H	5.905	0.000
17	1	2	DG	H2'	H	2.680	0.000
18	1	2	DG	H2''	H	2.731	0.000
19	1	2	DG	H3'	H	4.969	0.000
20	1	2	DG	H4'	H	4.343	0.000
21	1	2	DG	H5'	H	4.089	0.000
22	1	2	DG	H5''	H	3.990	0.000
23	1	2	DG	H8	H	7.985	0.000
24	1	2	DG	C1'	C	81.974	0.000
25	1	2	DG	C2'	C	37.126	0.000
26	1	2	DG	C3'	C	77.054	0.000
27	1	2	DG	C4'	C	84.832	0.000
28	1	2	DG	C5'	C	65.740	0.000
29	1	2	DG	C8	C	135.768	0.000
30	1	2	DG	P	P	-0.984	0.000
31	1	3	DC	H1'	H	5.811	0.000
32	1	3	DC	H2'	H	1.605	0.000
33	1	3	DC	H2''	H	2.152	0.000
34	1	3	DC	H3'	H	4.763	0.000
35	1	3	DC	H4'	H	4.132	0.000
36	1	3	DC	H5	H	5.487	0.000
37	1	3	DC	H5'	H	4.085	0.000
38	1	3	DC	H5''	H	4.175	0.000
39	1	3	DC	H6	H	7.274	0.000
40	1	3	DC	C1'	C	83.921	0.000
41	1	3	DC	C2'	C	36.913	0.000
42	1	3	DC	C3'	C	74.337	0.000
43	1	3	DC	C4'	C	83.126	0.000
44	1	3	DC	C5	C	96.240	0.000
45	1	3	DC	C5'	C	64.750	0.000
46	1	3	DC	C6	C	139.837	0.000
47	1	3	DC	P	P	-1.014	0.000
48	1	4	DG	H1'	H	5.665	0.000
49	1	4	DG	H2''	H	2.385	0.000
50	1	4	DG	H3'	H	4.889	0.000
51	1	4	DG	H4'	H	4.263	0.000
52	1	4	DG	H5'	H	4.035	0.000
53	1	4	DG	H5''	H	3.996	0.000
54	1	4	DG	H8	H	7.665	0.000
55	1	4	DG	C1'	C	81.960	0.000
56	1	4	DG	C2'	C	36.987	0.000
57	1	4	DG	C3'	C	76.882	0.000
58	1	4	DG	C4'	C	84.688	0.000
59	1	4	DG	C5'	C	65.146	0.000
60	1	4	DG	C8	C	135.880	0.000
61	1	4	DG	P	P	-1.025	0.000
62	1	5	DA	H1'	H	6.089	0.000
63	1	5	DA	H2	H	7.909	0.000
64	1	5	DA	H2'	H	2.539	0.000
65	1	5	DA	H2''	H	2.599	0.000
66	1	5	DA	H3'	H	4.930	0.000
67	1	5	DA	H4'	H	4.238	0.000
68	1	5	DA	H5'	H	4.000	0.000
69	1	5	DA	H5''	H	4.046	0.000
70	1	5	DA	H8	H	8.093	0.000
71	1	5	DA	C1'	C	83.142	0.000
72	1	5	DA	C2	C	152.280	0.000
73	1	5	DA	C2'	C	37.772	0.000
74	1	5	DA	C3'	C	76.103	0.000
75	1	5	DA	C4	C	148.049	0.000
76	1	5	DA	C4'	C	84.657	0.000
77	1	5	DA	C5'	C	65.197	0.000
78	1	5	DA	C8	C	139.586	0.000
79	1	5	DA	P	P	-1.228	0.000
80	1	6	DA	H1'	H	6.199	0.000
81	1	6	DA	H2	H	7.942	0.000
82	1	6	DA	H2'	H	2.690	0.000
83	1	6	DA	H2''	H	2.651	0.000
84	1	6	DA	H3'	H	4.885	0.000
85	1	6	DA	H4'	H	4.354	0.000
86	1	6	DA	H5'	H	4.132	0.000
87	1	6	DA	H5''	H	4.070	0.000
88	1	6	DA	H8	H	8.218	0.000
89	1	6	DA	C1'	C	83.332	0.000
90	1	6	DA	C2	C	152.358	0.000
91	1	6	DA	C2'	C	38.001	0.000
92	1	6	DA	C3'	C	75.741	0.000
93	1	6	DA	C4	C	148.295	0.000
94	1	6	DA	C4'	C	84.720	0.000
95	1	6	DA	C5'	C	65.163	0.000
96	1	6	DA	C8	C	139.731	0.000
97	1	6	DA	P	P	-1.046	0.000
98	1	7	DT	H1'	H	5.854	0.000
99	1	7	DT	H2'	H	2.271	0.000
100	1	7	DT	H2''	H	2.089	0.000
101	1	7	DT	H3'	H	4.732	0.000
102	1	7	DT	H4'	H	4.145	0.000
103	1	7	DT	H5'	H	4.021	0.000
104	1	7	DT	H5''	H	3.983	0.000
105	1	7	DT	H6	H	7.363	0.000
106	1	7	DT	H71	H	1.631	0.000
107	1	7	DT	H72	H	1.631	0.000
108	1	7	DT	H73	H	1.631	0.000
109	1	7	DT	C1'	C	84.887	0.000
110	1	7	DT	C2'	C	37.951	0.000
111	1	7	DT	C3'	C	75.722	0.000
112	1	7	DT	C4'	C	84.114	0.000
113	1	7	DT	C5'	C	65.304	0.000
114	1	7	DT	C6	C	136.687	0.000
115	1	8	DT	H1'	H	6.075	0.000
116	1	8	DT	H2''	H	2.223	0.000
117	1	8	DT	H3'	H	4.724	0.000
118	1	8	DT	H4'	H	4.030	0.000
119	1	8	DT	H5'	H	3.909	0.000
120	1	8	DT	H5''	H	3.989	0.000
121	1	8	DT	H6	H	7.465	0.000
122	1	8	DT	H71	H	1.691	0.000
123	1	8	DT	H72	H	1.691	0.000
124	1	8	DT	H73	H	1.691	0.000
125	1	8	DT	C1'	C	84.901	0.000
126	1	8	DT	C2'	C	37.871	0.000
127	1	8	DT	C3'	C	74.333	0.000
128	1	8	DT	C4'	C	84.529	0.000
129	1	8	DT	C5'	C	65.344	0.000
130	1	8	DT	C6	C	136.883	0.000
131	1	8	DT	P	P	-1.126	0.000
132	1	9	L8P	H1'	H	3.518	0.000
133	1	9	L8P	H1'A	H	3.257	0.000
134	1	9	L8P	H2'	H	3.636	0.000
135	1	9	L8P	H3'	H	4.073	0.000
136	1	9	L8P	H3'A	H	3.854	0.000
137	1	9	L8P	H4'	H	3.750	0.000
138	1	9	L8P	H4'A	H	3.456	0.000
139	1	9	L8P	H5	H	5.916	0.000
140	1	9	L8P	H6	H	7.465	0.000
141	1	9	L8P	C2'	C	77.768	0.000
142	1	9	L8P	C3'	C	63.679	0.000
143	1	9	L8P	C4'	C	63.766	0.000
144	1	9	L8P	C5	C	95.474	0.000
145	1	9	L8P	C6	C	148.145	0.000
146	1	10	DG	H1'	H	5.985	0.000
147	1	10	DG	H2'	H	2.655	0.000
148	1	10	DG	H2''	H	2.765	0.000
149	1	10	DG	H3'	H	4.890	0.000
150	1	10	DG	H4'	H	4.381	0.000
151	1	10	DG	H5'	H	4.122	0.000
152	1	10	DG	H8	H	7.962	0.000
153	1	10	DG	C1'	C	82.352	0.000
154	1	10	DG	C2'	C	37.384	0.000
155	1	10	DG	C3'	C	76.104	0.000
156	1	10	DG	C4'	C	85.119	0.000
157	1	10	DG	C5'	C	67.114	0.000
158	1	10	DG	C8	C	135.503	0.000
159	1	10	DG	P	P	-0.002	0.000
160	1	11	DC	H1'	H	5.867	0.000
161	1	11	DC	H2'	H	1.909	0.000
162	1	11	DC	H2''	H	2.363	0.000
163	1	11	DC	H3'	H	4.818	0.000
164	1	11	DC	H4'	H	4.169	0.000
165	1	11	DC	H5	H	5.521	0.000
166	1	11	DC	H5'	H	4.124	0.000
167	1	11	DC	H5''	H	4.196	0.000
168	1	11	DC	H6	H	7.380	0.000
169	1	11	DC	C1'	C	83.921	0.000
170	1	11	DC	C2'	C	37.196	0.000
171	1	11	DC	C3'	C	74.137	0.000
172	1	11	DC	C4'	C	83.126	0.000
173	1	11	DC	C5	C	96.044	0.000
174	1	11	DC	C5'	C	64.572	0.000
175	1	11	DC	C6	C	140.158	0.000
176	1	11	DC	P	P	-0.895	0.000
177	1	12	DG	H1'	H	6.183	0.000
178	1	12	DG	H2'	H	2.629	0.000
179	1	12	DG	H2''	H	2.387	0.000
180	1	12	DG	H3'	H	4.687	0.000
181	1	12	DG	H4'	H	4.182	0.000
182	1	12	DG	H5'	H	4.102	0.000
183	1	12	DG	H8	H	7.954	0.000
184	1	12	DG	C1'	C	82.254	0.000
185	1	12	DG	C2'	C	39.153	0.000
186	1	12	DG	C3'	C	70.658	0.000
187	1	12	DG	C4'	C	85.310	0.000
188	1	12	DG	C5'	C	64.442	0.000
189	1	12	DG	C8	C	136.852	0.000
190	1	12	DG	P	P	-0.871	0.000

Release date

2024-05-28

Citation

Impact of Single Acyclic Phosphonate Nucleotide (ZNA) Modifications on DNA Duplex Stability
Li, X., Groaz, E., Herdewijn, P., Lescrinier, E.
Chemistry (2024), 30, e202401254-e202401254, PubMed 38687344 , DOI 10.1002/chem.202401254 , Abstract

Entries sharing articles BMRB: 1 entries Detail

Experiments performed 9 experiments Detail

Chemical shift validation 3 contents Detail