Solution structure of a phenyl-indoloquinoline intercalating into a quadruplex-duplex hybrid
ID | Entity ID | Seq ID | Comp ID | Atom ID | Atom type | Val | Val err | Ambig. code |
---|---|---|---|---|---|---|---|---|
1 | 1 | 1 | DG | H1 | H | 12.139 | 0.004 | 1 |
2 | 1 | 1 | DG | H1' | H | 6.009 | 0.001 | 1 |
3 | 1 | 1 | DG | H2' | H | 2.795 | 0.001 | 1 |
4 | 1 | 1 | DG | H2'' | H | 2.943 | 0.01 | 1 |
5 | 1 | 1 | DG | H3' | H | 4.980 | 1 | |
6 | 1 | 1 | DG | H8 | H | 7.432 | 0.003 | 1 |
7 | 1 | 1 | DG | C8 | C | 141.397 | 1 | |
8 | 1 | 2 | DG | H1 | H | 12.159 | 0.004 | 1 |
9 | 1 | 2 | DG | H1' | H | 5.988 | 0.002 | 1 |
10 | 1 | 2 | DG | H2' | H | 2.966 | 0.003 | 1 |
11 | 1 | 2 | DG | H2'' | H | 2.288 | 0.002 | 1 |
12 | 1 | 2 | DG | H3' | H | 5.098 | 0.001 | 1 |
13 | 1 | 2 | DG | H8 | H | 8.107 | 0.001 | 1 |
14 | 1 | 2 | DG | C8 | C | 137.843 | 1 | |
15 | 1 | 3 | DT | H1' | H | 6.133 | 0.002 | 1 |
16 | 1 | 3 | DT | H2' | H | 2.144 | 0.003 | 1 |
17 | 1 | 3 | DT | H2'' | H | 2.501 | 0.002 | 1 |
18 | 1 | 3 | DT | H3' | H | 4.831 | 0.004 | 1 |
19 | 1 | 3 | DT | H6 | H | 7.799 | 0.001 | 1 |
20 | 1 | 3 | DT | H71 | H | 1.920 | 0.001 | 1 |
21 | 1 | 3 | DT | H72 | H | 1.920 | 0.001 | 1 |
22 | 1 | 3 | DT | H73 | H | 1.920 | 0.001 | 1 |
23 | 1 | 3 | DT | C6 | C | 139.324 | 1 | |
24 | 1 | 4 | DT | H1' | H | 5.909 | 0.003 | 1 |
25 | 1 | 4 | DT | H2' | H | 1.967 | 0.004 | 1 |
26 | 1 | 4 | DT | H2'' | H | 2.519 | 0.002 | 1 |
27 | 1 | 4 | DT | H3' | H | 4.816 | 0.008 | 1 |
28 | 1 | 4 | DT | H6 | H | 7.036 | 0.002 | 1 |
29 | 1 | 4 | DT | H71 | H | 0.977 | 0.002 | 1 |
30 | 1 | 4 | DT | H72 | H | 0.977 | 0.002 | 1 |
31 | 1 | 4 | DT | H73 | H | 0.977 | 0.002 | 1 |
32 | 1 | 4 | DT | C6 | C | 137.622 | 1 | |
33 | 1 | 5 | DG | H1 | H | 12.175 | 0.002 | 1 |
34 | 1 | 5 | DG | H1' | H | 5.886 | 0.002 | 1 |
35 | 1 | 5 | DG | H2' | H | 3.364 | 0.002 | 1 |
36 | 1 | 5 | DG | H2'' | H | 2.841 | 0.003 | 1 |
37 | 1 | 5 | DG | H3' | H | 4.820 | 0.002 | 1 |
38 | 1 | 5 | DG | H8 | H | 7.250 | 0.002 | 1 |
39 | 1 | 5 | DG | C8 | C | 142.696 | 1 | |
40 | 1 | 6 | DG | H1 | H | 11.092 | 0.005 | 1 |
41 | 1 | 6 | DG | H1' | H | 5.507 | 0.001 | 1 |
42 | 1 | 6 | DG | H2' | H | 2.691 | 0.008 | 1 |
43 | 1 | 6 | DG | H2'' | H | 2.252 | 1 | |
44 | 1 | 6 | DG | H3' | H | 5.060 | 0.002 | 1 |
45 | 1 | 6 | DG | H8 | H | 7.849 | 0.001 | 1 |
46 | 1 | 6 | DG | C8 | C | 137.856 | 1 | |
47 | 1 | 7 | DC | H1' | H | 5.090 | 0.001 | 1 |
48 | 1 | 7 | DC | H2' | H | 2.294 | 0.004 | 2 |
49 | 1 | 7 | DC | H2'' | H | 2.289 | 2 | |
50 | 1 | 7 | DC | H3' | H | 4.799 | 0.0 | 1 |
51 | 1 | 7 | DC | H5 | H | 5.168 | 0.001 | 1 |
52 | 1 | 7 | DC | H6 | H | 7.296 | 0.002 | 1 |
53 | 1 | 7 | DC | H41 | H | 7.070 | 0.002 | 1 |
54 | 1 | 7 | DC | H42 | H | 6.087 | 0.005 | 1 |
55 | 1 | 7 | DC | C6 | C | 143.311 | 1 | |
56 | 1 | 8 | DG | H1 | H | 12.625 | 0.002 | 1 |
57 | 1 | 8 | DG | H1' | H | 5.895 | 0.002 | 1 |
58 | 1 | 8 | DG | H2' | H | 2.605 | 0.001 | 1 |
59 | 1 | 8 | DG | H2'' | H | 2.686 | 0.01 | 1 |
60 | 1 | 8 | DG | H3' | H | 4.980 | 0.002 | 1 |
61 | 1 | 8 | DG | H8 | H | 7.830 | 0.003 | 1 |
62 | 1 | 8 | DG | C8 | C | 138.192 | 1 | |
63 | 1 | 9 | DC | H1' | H | 5.528 | 0.002 | 1 |
64 | 1 | 9 | DC | H2' | H | 1.817 | 0.005 | 1 |
65 | 1 | 9 | DC | H2'' | H | 2.230 | 0.003 | 1 |
66 | 1 | 9 | DC | H3' | H | 4.748 | 0.005 | 1 |
67 | 1 | 9 | DC | H5 | H | 5.276 | 0.002 | 1 |
68 | 1 | 9 | DC | H6 | H | 7.171 | 0.003 | 1 |
69 | 1 | 9 | DC | H41 | H | 8.207 | 0.001 | 1 |
70 | 1 | 9 | DC | H42 | H | 6.252 | 0.001 | 1 |
71 | 1 | 9 | DC | C6 | C | 143.514 | 1 | |
72 | 1 | 10 | DG | H1 | H | 12.660 | 0.004 | 1 |
73 | 1 | 10 | DG | H1' | H | 5.351 | 0.004 | 1 |
74 | 1 | 10 | DG | H2' | H | 2.555 | 0.003 | 1 |
75 | 1 | 10 | DG | H2'' | H | 2.644 | 0.004 | 1 |
76 | 1 | 10 | DG | H3' | H | 4.906 | 0.001 | 1 |
77 | 1 | 10 | DG | H8 | H | 7.783 | 0.002 | 1 |
78 | 1 | 10 | DG | C8 | C | 138.200 | 1 | |
79 | 1 | 11 | DA | H1' | H | 5.836 | 0.002 | 1 |
80 | 1 | 11 | DA | H2 | H | 7.521 | 0.006 | 1 |
81 | 1 | 11 | DA | H2' | H | 2.244 | 0.002 | 1 |
82 | 1 | 11 | DA | H2'' | H | 2.560 | 0.002 | 1 |
83 | 1 | 11 | DA | H3' | H | 4.910 | 0.001 | 1 |
84 | 1 | 11 | DA | H8 | H | 7.851 | 0.001 | 1 |
85 | 1 | 11 | DA | C2 | C | 154.459 | 1 | |
86 | 1 | 11 | DA | C8 | C | 140.931 | 1 | |
87 | 1 | 12 | DA | H1' | H | 5.835 | 0.003 | 1 |
88 | 1 | 12 | DA | H2 | H | 7.651 | 0.007 | 1 |
89 | 1 | 12 | DA | H2' | H | 2.010 | 0.002 | 1 |
90 | 1 | 12 | DA | H2'' | H | 2.380 | 0.003 | 1 |
91 | 1 | 12 | DA | H3' | H | 4.831 | 0.004 | 1 |
92 | 1 | 12 | DA | H8 | H | 7.410 | 0.002 | 1 |
93 | 1 | 12 | DA | C2 | C | 154.931 | 1 | |
94 | 1 | 12 | DA | C8 | C | 139.881 | 1 | |
95 | 1 | 13 | DG | H1' | H | 5.340 | 0.003 | 1 |
96 | 1 | 13 | DG | H2' | H | 2.584 | 0.003 | 1 |
97 | 1 | 13 | DG | H2'' | H | 2.303 | 0.001 | 1 |
98 | 1 | 13 | DG | H3' | H | 4.765 | 0.004 | 1 |
99 | 1 | 13 | DG | H8 | H | 7.998 | 0.003 | 1 |
100 | 1 | 13 | DG | C8 | C | 138.969 | 1 | |
101 | 1 | 14 | DC | H1' | H | 5.658 | 0.003 | 1 |
102 | 1 | 14 | DC | H2' | H | 1.550 | 0.004 | 1 |
103 | 1 | 14 | DC | H2'' | H | 2.002 | 0.003 | 1 |
104 | 1 | 14 | DC | H3' | H | 4.374 | 0.002 | 1 |
105 | 1 | 14 | DC | H5 | H | 5.174 | 0.002 | 1 |
106 | 1 | 14 | DC | H6 | H | 7.157 | 0.001 | 1 |
107 | 1 | 14 | DC | C6 | C | 143.501 | 1 | |
108 | 1 | 15 | DA | H1' | H | 6.263 | 0.003 | 1 |
109 | 1 | 15 | DA | H2 | H | 7.996 | 1 | |
110 | 1 | 15 | DA | H2' | H | 2.950 | 0.005 | 1 |
111 | 1 | 15 | DA | H2'' | H | 2.889 | 0.003 | 1 |
112 | 1 | 15 | DA | H3' | H | 4.772 | 0.001 | 1 |
113 | 1 | 15 | DA | H8 | H | 8.037 | 0.003 | 1 |
114 | 1 | 15 | DA | C2 | C | 155.388 | 1 | |
115 | 1 | 15 | DA | C8 | C | 143.049 | 1 | |
116 | 1 | 16 | DT | H1' | H | 5.630 | 0.001 | 1 |
117 | 1 | 16 | DT | H2' | H | 2.059 | 0.006 | 1 |
118 | 1 | 16 | DT | H2'' | H | 2.442 | 0.005 | 1 |
119 | 1 | 16 | DT | H3 | H | 13.228 | 0.0 | 1 |
120 | 1 | 16 | DT | H3' | H | 4.691 | 0.003 | 1 |
121 | 1 | 16 | DT | H6 | H | 7.350 | 0.001 | 1 |
122 | 1 | 16 | DT | H71 | H | 1.784 | 0.001 | 1 |
123 | 1 | 16 | DT | H72 | H | 1.784 | 0.001 | 1 |
124 | 1 | 16 | DT | H73 | H | 1.784 | 0.001 | 1 |
125 | 1 | 16 | DT | C6 | C | 139.348 | 1 | |
126 | 1 | 17 | DT | H1' | H | 5.981 | 0.004 | 1 |
127 | 1 | 17 | DT | H2' | H | 2.119 | 0.003 | 1 |
128 | 1 | 17 | DT | H2'' | H | 2.407 | 0.003 | 1 |
129 | 1 | 17 | DT | H3 | H | 13.807 | 0.002 | 1 |
130 | 1 | 17 | DT | H3' | H | 4.804 | 0.006 | 1 |
131 | 1 | 17 | DT | H6 | H | 7.353 | 0.002 | 1 |
132 | 1 | 17 | DT | H71 | H | 1.561 | 0.0 | 1 |
133 | 1 | 17 | DT | H72 | H | 1.561 | 0.0 | 1 |
134 | 1 | 17 | DT | H73 | H | 1.561 | 0.0 | 1 |
135 | 1 | 17 | DT | C6 | C | 139.348 | 1 | |
136 | 1 | 18 | DC | H1' | H | 5.519 | 0.003 | 1 |
137 | 1 | 18 | DC | H2' | H | 1.952 | 0.004 | 1 |
138 | 1 | 18 | DC | H2'' | H | 2.258 | 0.007 | 1 |
139 | 1 | 18 | DC | H3' | H | 4.743 | 0.004 | 1 |
140 | 1 | 18 | DC | H5 | H | 5.565 | 0.002 | 1 |
141 | 1 | 18 | DC | H6 | H | 7.381 | 0.001 | 1 |
142 | 1 | 18 | DC | H41 | H | 8.439 | 0.001 | 1 |
143 | 1 | 18 | DC | H42 | H | 6.779 | 0.003 | 1 |
144 | 1 | 18 | DC | C6 | C | 143.501 | 1 | |
145 | 1 | 19 | DG | H1 | H | 12.727 | 0.001 | 1 |
146 | 1 | 19 | DG | H1' | H | 5.623 | 0.005 | 1 |
147 | 1 | 19 | DG | H2' | H | 2.435 | 0.001 | 1 |
148 | 1 | 19 | DG | H2'' | H | 2.487 | 0.003 | 1 |
149 | 1 | 19 | DG | H3' | H | 4.813 | 0.004 | 1 |
150 | 1 | 19 | DG | H8 | H | 7.708 | 0.002 | 1 |
151 | 1 | 19 | DG | C8 | C | 138.127 | 1 | |
152 | 1 | 20 | DC | H1' | H | 5.605 | 0.002 | 1 |
153 | 1 | 20 | DC | H2' | H | 1.278 | 0.003 | 1 |
154 | 1 | 20 | DC | H2'' | H | 1.990 | 0.004 | 1 |
155 | 1 | 20 | DC | H3' | H | 4.667 | 0.001 | 1 |
156 | 1 | 20 | DC | H5 | H | 4.956 | 0.002 | 1 |
157 | 1 | 20 | DC | H6 | H | 6.885 | 0.003 | 1 |
158 | 1 | 20 | DC | H41 | H | 7.859 | 0.0 | 1 |
159 | 1 | 20 | DC | H42 | H | 5.994 | 0.001 | 1 |
160 | 1 | 20 | DC | C6 | C | 142.045 | 1 | |
161 | 1 | 21 | DG | H1 | H | 12.028 | 0.003 | 1 |
162 | 1 | 21 | DG | H1' | H | 5.289 | 0.002 | 1 |
163 | 1 | 21 | DG | H2' | H | 2.557 | 0.005 | 1 |
164 | 1 | 21 | DG | H2'' | H | 2.612 | 0.002 | 1 |
165 | 1 | 21 | DG | H3' | H | 4.988 | 0.002 | 1 |
166 | 1 | 21 | DG | H8 | H | 7.665 | 0.001 | 1 |
167 | 1 | 21 | DG | C8 | C | 138.282 | 1 | |
168 | 1 | 22 | DG | H1 | H | 10.817 | 0.003 | 1 |
169 | 1 | 22 | DG | H1' | H | 5.828 | 0.001 | 1 |
170 | 1 | 22 | DG | H2' | H | 3.242 | 0.003 | 1 |
171 | 1 | 22 | DG | H2'' | H | 2.658 | 0.003 | 1 |
172 | 1 | 22 | DG | H3' | H | 4.891 | 0.0 | 1 |
173 | 1 | 22 | DG | H8 | H | 7.172 | 0.002 | 1 |
174 | 1 | 22 | DG | C8 | C | 142.208 | 1 | |
175 | 1 | 23 | DG | H1 | H | 11.531 | 0.002 | 1 |
176 | 1 | 23 | DG | H1' | H | 5.853 | 0.004 | 1 |
177 | 1 | 23 | DG | H2' | H | 2.870 | 0.005 | 1 |
178 | 1 | 23 | DG | H2'' | H | 2.207 | 0.004 | 1 |
179 | 1 | 23 | DG | H3' | H | 5.022 | 0.001 | 1 |
180 | 1 | 23 | DG | H8 | H | 8.039 | 0.002 | 1 |
181 | 1 | 23 | DG | C8 | C | 137.741 | 1 | |
182 | 1 | 24 | DT | H1' | H | 6.108 | 0.001 | 1 |
183 | 1 | 24 | DT | H2' | H | 2.101 | 0.003 | 1 |
184 | 1 | 24 | DT | H2'' | H | 2.470 | 0.005 | 1 |
185 | 1 | 24 | DT | H3' | H | 4.798 | 0.002 | 1 |
186 | 1 | 24 | DT | H6 | H | 7.740 | 0.002 | 1 |
187 | 1 | 24 | DT | H71 | H | 1.857 | 0.002 | 1 |
188 | 1 | 24 | DT | H72 | H | 1.857 | 0.002 | 1 |
189 | 1 | 24 | DT | H73 | H | 1.857 | 0.002 | 1 |
190 | 1 | 24 | DT | C6 | C | 139.272 | 1 | |
191 | 1 | 25 | DT | H1' | H | 5.903 | 0.001 | 1 |
192 | 1 | 25 | DT | H2' | H | 1.911 | 0.001 | 1 |
193 | 1 | 25 | DT | H2'' | H | 2.513 | 0.002 | 1 |
194 | 1 | 25 | DT | H3' | H | 4.795 | 1 | |
195 | 1 | 25 | DT | H6 | H | 6.987 | 0.001 | 1 |
196 | 1 | 25 | DT | H71 | H | 0.865 | 0.004 | 1 |
197 | 1 | 25 | DT | H72 | H | 0.865 | 0.004 | 1 |
198 | 1 | 25 | DT | H73 | H | 0.865 | 0.004 | 1 |
199 | 1 | 25 | DT | C6 | C | 137.622 | 1 | |
200 | 1 | 26 | DG | H1 | H | 11.718 | 0.003 | 1 |
201 | 1 | 26 | DG | H1' | H | 5.962 | 0.001 | 1 |
202 | 1 | 26 | DG | H2' | H | 3.303 | 0.003 | 1 |
203 | 1 | 26 | DG | H2'' | H | 2.799 | 0.002 | 1 |
204 | 1 | 26 | DG | H3' | H | 4.816 | 0.001 | 1 |
205 | 1 | 26 | DG | H8 | H | 7.393 | 0.002 | 1 |
206 | 1 | 26 | DG | C8 | C | 142.190 | 1 | |
207 | 1 | 27 | DG | H1 | H | 11.849 | 0.005 | 1 |
208 | 1 | 27 | DG | H1' | H | 6.056 | 0.007 | 1 |
209 | 1 | 27 | DG | H2' | H | 2.711 | 0.002 | 1 |
210 | 1 | 27 | DG | H2'' | H | 2.337 | 0.002 | 1 |
211 | 1 | 27 | DG | H3' | H | 4.756 | 0.004 | 1 |
212 | 1 | 27 | DG | H8 | H | 8.043 | 0.002 | 1 |
213 | 1 | 27 | DG | C8 | C | 137.742 | 1 | |
214 | 2 | 1 | LNF | H1 | H | 7.01 | 0.0 | 1 |
215 | 2 | 1 | LNF | H2 | H | 6.90 | 0.0 | 1 |
216 | 2 | 1 | LNF | H3 | H | 7.38 | 0.0 | 1 |
217 | 2 | 1 | LNF | H4A1 | H | 2.61 | 0.0 | 1 |
218 | 2 | 1 | LNF | H4A2 | H | 2.61 | 0.0 | 1 |
219 | 2 | 1 | LNF | H4A3 | H | 2.61 | 0.0 | 1 |
220 | 2 | 1 | LNF | H5A1 | H | 4.73 | 0.0 | 1 |
221 | 2 | 1 | LNF | H5A2 | H | 4.73 | 0.0 | 1 |
222 | 2 | 1 | LNF | H5A3 | H | 4.73 | 0.0 | 1 |
223 | 2 | 1 | LNF | H6 | H | 7.76 | 0.0 | 1 |
224 | 2 | 1 | LNF | H7 | H | 6.80 | 0.0 | 1 |
225 | 2 | 1 | LNF | H8 | H | 7.00 | 0.0 | 1 |
226 | 2 | 1 | LNF | H9A1 | H | 1.96 | 0.0 | 1 |
227 | 2 | 1 | LNF | H9A2 | H | 1.96 | 0.0 | 1 |
228 | 2 | 1 | LNF | H9A3 | H | 1.96 | 0.0 | 1 |
229 | 2 | 1 | LNF | H10 | H | 10.33 | 0.0 | 1 |
230 | 2 | 1 | LNF | H12 | H | 7.48 | 0.0 | 1 |
231 | 2 | 1 | LNF | H13 | H | 7.59 | 0.0 | 1 |
232 | 2 | 1 | LNF | H14 | H | 8.03 | 0.0 | 1 |
233 | 2 | 1 | LNF | H15 | H | 8.03 | 0.0 | 1 |
234 | 2 | 1 | LNF | H16 | H | 8.30 | 0.0 | 1 |
235 | 2 | 1 | LNF | H171 | H | 3.38 | 0.0 | 1 |
236 | 2 | 1 | LNF | H172 | H | 3.01 | 0.0 | 1 |
237 | 2 | 1 | LNF | H181 | H | 1.87 | 0.0 | 1 |
238 | 2 | 1 | LNF | H182 | H | 1.87 | 0.0 | 1 |
239 | 2 | 1 | LNF | H191 | H | 3.06 | 0.0 | 1 |
240 | 2 | 1 | LNF | H192 | H | 3.06 | 0.0 | 1 |
241 | 2 | 1 | LNF | H201 | H | 3.13 | 0.0 | 1 |
242 | 2 | 1 | LNF | H202 | H | 3.13 | 0.0 | 1 |
243 | 2 | 1 | LNF | H221 | H | 3.13 | 0.0 | 1 |
244 | 2 | 1 | LNF | H222 | H | 3.13 | 0.0 | 1 |
245 | 2 | 1 | LNF | H211 | H | 1.19 | 0.0 | 1 |
246 | 2 | 1 | LNF | H212 | H | 1.19 | 0.0 | 1 |
247 | 2 | 1 | LNF | H213 | H | 1.19 | 0.0 | 1 |
248 | 2 | 1 | LNF | H231 | H | 1.19 | 0.0 | 1 |
249 | 2 | 1 | LNF | H232 | H | 1.19 | 0.0 | 1 |
250 | 2 | 1 | LNF | H233 | H | 1.19 | 0.0 | 1 |