Investigazione strutturale degli addotti formati dall'alcaloide di origine naturale Coptisina e DNA

REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)

TITLE struttura_sito_1

SEQRES 1 A 22 A G G G T T A G G G T T A

SEQRES 2 A 22 G G G T T A G G G

SEQRES 1 A 22 A G G G T T A G G G T T A

SEQRES 2 A 22 G G G T T A G G G

MODEL 1

ATOM 1 O5' A A 2 6.904 39.290 -2.380 1.00 45.00 A O

ATOM 2 C5' A A 2 8.289 39.297 -2.077 1.00 45.45 A C

ATOM 3 C4' A A 2 9.037 40.231 -3.051 1.00 44.93 A C

ATOM 4 O4' A A 2 8.700 41.579 -2.702 1.00 44.99 A O

ATOM 5 C1' A A 2 9.790 42.439 -2.855 1.00 43.03 A C

ATOM 6 N9 A A 2 10.164 42.960 -1.501 1.00 41.18 A N

ATOM 7 C8 A A 2 9.839 42.478 -0.248 1.00 39.94 A C

ATOM 8 N7 A A 2 10.312 43.171 0.757 1.00 39.63 A N

ATOM 9 C5 A A 2 11.001 44.212 0.148 1.00 38.96 A C

ATOM 10 C4 A A 2 10.916 44.090 -1.264 1.00 39.85 A C

ATOM 11 N3 A A 2 11.465 44.940 -2.179 1.00 39.56 A N

ATOM 12 C2 A A 2 12.127 45.942 -1.589 1.00 39.71 A C

ATOM 13 N1 A A 2 12.273 46.179 -0.280 1.00 38.79 A N

ATOM 14 C6 A A 2 11.728 45.332 0.621 1.00 39.06 A C

ATOM 15 N6 A A 2 11.890 45.603 1.919 1.00 39.04 A N

ATOM 16 C2' A A 2 10.931 41.606 -3.425 1.00 44.21 A C

ATOM 17 C3' A A 2 10.577 40.195 -2.987 1.00 44.69 A C

ATOM 18 O3' A A 2 11.226 39.312 -3.893 1.00 44.14 A O

ATOM 19 HO5 A A 2 6.468 38.729 -1.746 1.00 0.00 H

ATOM 20 H5'1 A A 2 8.449 39.592 -1.040 1.00 0.00 H

ATOM 21 H5'2 A A 2 8.646 38.273 -2.164 1.00 0.00 H

ATOM 22 H4' A A 2 8.719 40.057 -4.081 1.00 0.00 H

ATOM 23 H1' A A 2 9.545 43.325 -3.445 1.00 0.00 H

ATOM 24 H8 A A 2 9.227 41.598 -0.100 1.00 0.00 H

ATOM 25 H2 A A 2 12.612 46.648 -2.255 1.00 0.00 H

ATOM 26 HN6 A A 2 12.385 46.434 2.227 1.00 0.00 H

ATOM 27 HN6 A A 2 11.463 44.993 2.604 1.00 0.00 H

ATOM 28 H2'1 A A 2 10.893 41.691 -4.511 1.00 0.00 H

ATOM 29 H2'2 A A 2 11.906 41.955 -3.088 1.00 0.00 H

ATOM 30 H3' A A 2 10.916 40.015 -1.965 1.00 0.00 H

ATOM 31 P G A 3 10.975 37.650 -3.894 1.00 44.12 A P

ATOM 32 OP2 G A 3 11.990 37.083 -4.800 1.00 43.86 A O

ATOM 33 OP1 G A 3 10.902 37.200 -2.495 1.00 42.73 A O1-

ATOM 34 O5' G A 3 9.466 37.521 -4.621 1.00 41.25 A O

ATOM 35 C5' G A 3 8.694 36.329 -4.593 1.00 35.36 A C

ATOM 36 C4' G A 3 9.455 35.092 -5.111 1.00 31.39 A C

ATOM 37 O4' G A 3 10.220 34.518 -4.061 1.00 29.70 A O

ATOM 38 C1' G A 3 10.413 33.172 -4.346 1.00 26.88 A C

ATOM 39 N9 G A 3 10.697 32.474 -3.056 1.00 23.27 A N

ATOM 40 C8 G A 3 10.483 32.931 -1.775 1.00 21.40 A C

ATOM 41 N7 G A 3 10.831 32.088 -0.839 1.00 20.38 A N

ATOM 42 C5 G A 3 11.316 30.992 -1.543 1.00 20.69 A C

ATOM 43 C4 G A 3 11.246 31.217 -2.902 1.00 21.27 A C

ATOM 44 N3 G A 3 11.643 30.357 -3.889 1.00 19.59 A N

ATOM 45 C2 G A 3 12.147 29.221 -3.444 1.00 18.65 A C

ATOM 46 N2 G A 3 12.565 28.320 -4.337 1.00 17.20 A N

ATOM 47 N1 G A 3 12.261 28.907 -2.096 1.00 18.35 A N

ATOM 48 C6 G A 3 11.834 29.745 -1.064 1.00 19.46 A C

ATOM 49 O6 G A 3 11.908 29.355 0.106 1.00 20.05 A O

ATOM 50 C2' G A 3 9.101 32.688 -4.950 1.00 28.96 A C

ATOM 51 C3' G A 3 8.531 33.955 -5.583 1.00 30.34 A C

ATOM 52 O3' G A 3 8.538 33.906 -7.004 1.00 30.17 A O

ATOM 53 H5'1 G A 3 8.319 36.153 -3.584 1.00 0.00 H

ATOM 54 H5'2 G A 3 7.823 36.510 -5.223 1.00 0.00 H

ATOM 55 H4' G A 3 10.126 35.365 -5.928 1.00 0.00 H

ATOM 56 H1' G A 3 11.276 33.001 -4.988 1.00 0.00 H

ATOM 57 H8 G A 3 10.062 33.909 -1.563 1.00 0.00 H

ATOM 58 HN2 G A 3 12.795 27.359 -4.087 1.00 0.00 H

ATOM 59 HN2 G A 3 12.394 28.511 -5.314 1.00 0.00 H

ATOM 60 HN1 G A 3 12.693 28.033 -1.805 1.00 0.00 H

ATOM 61 H2'1 G A 3 9.286 31.879 -5.657 1.00 0.00 H

ATOM 62 H2'2 G A 3 8.441 32.332 -4.158 1.00 0.00 H

ATOM 63 H3' G A 3 7.516 34.109 -5.215 1.00 0.00 H

ATOM 64 P G A 4 7.265 33.243 -7.883 1.00 30.70 A P

ATOM 65 OP1 G A 4 7.368 33.745 -9.270 1.00 31.71 A O

ATOM 66 OP2 G A 4 6.004 33.468 -7.151 1.00 29.61 A O1-

ATOM 67 O5' G A 4 7.576 31.596 -7.885 1.00 30.15 A O

ATOM 68 C5' G A 4 8.539 31.047 -8.768 1.00 29.25 A C

ATOM 69 C4' G A 4 8.746 29.556 -8.480 1.00 28.14 A C

ATOM 70 O4' G A 4 9.288 29.382 -7.181 1.00 28.26 A O

ATOM 71 C1' G A 4 9.098 28.052 -6.827 1.00 25.85 A C

ATOM 72 N9 G A 4 9.007 27.995 -5.343 1.00 24.37 A N

ATOM 73 C8 G A 4 8.539 28.956 -4.480 1.00 24.07 A C 76

ATOM 74 N7 G A 4 8.625 28.633 -3.217 1.00 22.95 A N

ATOM 75 C5 G A 4 9.168 27.353 -3.242 1.00 22.18 A C

ATOM 76 C4 G A 4 9.377 26.940 -4.540 1.00 23.24 A C

ATOM 77 N3 G A 4 9.863 25.726 -4.942 1.00 22.50 A N

ATOM 78 C2 G A 4 10.144 24.908 -3.947 1.00 22.35 A C

ATOM 79 N2 G A 4 10.563 23.679 -4.240 1.00 20.48 A N

ATOM 80 N1 G A 4 10.010 25.249 -2.607 1.00 22.04 A N

ATOM 81 C6 G A 4 9.517 26.475 -2.165 1.00 21.84 A C

ATOM 82 O6 G A 4 9.423 26.686 -0.950 1.00 23.45 A O

ATOM 83 C2' G A 4 7.781 27.604 -7.465 1.00 27.01 A C

ATOM 84 C3' G A 4 7.473 28.704 -8.476 1.00 27.77 A C

ATOM 85 O3' G A 4 7.170 28.208 -9.772 1.00 28.41 A O

ATOM 86 H5'1 G A 4 8.199 31.183 -9.795 1.00 0.00 H

ATOM 87 H5'2 G A 4 9.480 31.591 -8.668 1.00 0.00 H

ATOM 88 H4' G A 4 9.461 29.140 -9.194 1.00 0.00 H

ATOM 89 H1' G A 4 9.955 27.434 -7.103 1.00 0.00 H

ATOM 90 H8 G A 4 8.147 29.904 -4.827 1.00 0.00 H

ATOM 91 HN2 G A 4 10.764 22.982 -3.523 1.00 0.00 H

ATOM 92 HN2 G A 4 10.564 23.375 -5.203 1.00 0.00 H

ATOM 93 HN1 G A 4 10.264 24.583 -1.886 1.00 0.00 H

ATOM 94 H2'1 G A 4 7.926 26.624 -7.919 1.00 0.00 H

ATOM 95 H2'2 G A 4 6.993 27.544 -6.715 1.00 0.00 H

ATOM 96 H3' G A 4 6.632 29.293 -8.105 1.00 0.00 H

ATOM 97 P G A 5 5.726 27.410 -10.114 1.00 28.95 A P

ATOM 98 OP1 G A 5 5.530 27.428 -11.575 1.00 30.90 A O1-

ATOM 99 OP2 G A 5 4.656 27.959 -9.256 1.00 29.52 A O

ATOM 100 O5' G A 5 5.997 25.828 -9.635 1.00 28.91 A O

ATOM 101 C5' G A 5 6.933 25.039 -10.344 1.00 27.70 A C

ATOM 102 C4' G A 5 7.189 23.709 -9.626 1.00 28.02 A C

ATOM 103 O4' G A 5 7.573 23.981 -8.282 1.00 27.40 A O

ATOM 104 C1' G A 5 7.085 22.973 -7.456 1.00 24.94 A C

ATOM 105 N9 G A 5 6.848 23.590 -6.117 1.00 22.66 A N

ATOM 106 C8 G A 5 6.311 24.826 -5.852 1.00 22.74 A C

ATOM 107 N7 G A 5 6.250 25.127 -4.582 1.00 21.07 A N

ATOM 108 C5 G A 5 6.748 23.993 -3.949 1.00 19.52 A C

ATOM 109 C4 G A 5 7.104 23.038 -4.878 1.00 20.11 A C

ATOM 110 N3 G A 5 7.598 21.791 -4.612 1.00 18.39 A N

ATOM 111 C2 G A 5 7.720 21.524 -3.325 1.00 17.61 A C

ATOM 112 N2 G A 5 8.153 20.313 -2.976 1.00 15.88 A N

ATOM 113 N1 G A 5 7.410 22.431 -2.317 1.00 16.46 A N

ATOM 114 C6 G A 5 6.921 23.717 -2.552 1.00 18.32 A C

ATOM 115 O6 G A 5 6.712 24.475 -1.598 1.00 17.99 A O

ATOM 116 C2' G A 5 5.761 22.527 -8.071 1.00 26.47 A C

ATOM 117 C3' G A 5 5.984 22.755 -9.559 1.00 28.31 A C

ATOM 118 O3' G A 5 6.289 21.537 -10.224 1.00 31.17 A O

ATOM 119 H5'1 G A 5 6.571 24.866 -11.358 1.00 0.00 H

ATOM 120 H5'2 G A 5 7.863 25.602 -10.432 1.00 0.00 H

ATOM 121 H4' G A 5 8.020 23.196 -10.111 1.00 0.00 H

ATOM 122 H1' G A 5 7.812 22.169 -7.321 1.00 0.00 H

ATOM 123 H8 G A 5 5.968 25.484 -6.641 1.00 0.00 H

ATOM 124 HN2 G A 5 8.204 20.000 -2.007 1.00 0.00 H

ATOM 125 HN2 G A 5 8.353 19.634 -3.698 1.00 0.00 H

ATOM 126 HN1 G A 5 7.516 22.167 -1.342 1.00 0.00 H

ATOM 127 H2'1 G A 5 5.530 21.496 -7.802 1.00 0.00 H

ATOM 128 H2'2 G A 5 4.956 23.172 -7.718 1.00 0.00 H

ATOM 129 H3' G A 5 5.095 23.207 -10.002 1.00 0.00 H

ATOM 130 P T A 6 5.884 21.318 -11.845 1.00 33.32 A P

ATOM 131 OP1 T A 6 4.440 21.583 -12.002 1.00 32.53 A O1-

ATOM 132 OP2 T A 6 6.398 19.993 -12.257 1.00 33.00 A O

ATOM 133 O5' T A 6 6.719 22.502 -12.694 1.00 33.94 A O

ATOM 134 C5' T A 6 8.039 22.296 -13.168 1.00 36.22 A C

ATOM 135 C4' T A 6 8.549 23.622 -13.750 1.00 37.34 A C

ATOM 136 O4' T A 6 8.848 24.490 -12.659 1.00 37.70 A O

ATOM 137 C1' T A 6 9.966 25.247 -12.986 1.00 38.08 A C

ATOM 138 N1 T A 6 10.625 25.688 -11.700 1.00 38.83 A N

ATOM 139 C2 T A 6 11.225 26.956 -11.636 1.00 39.59 A C

ATOM 140 O2 T A 6 11.249 27.727 -12.591 1.00 39.77 A O

ATOM 141 N3 T A 6 11.818 27.309 -10.433 1.00 39.87 A N

ATOM 142 C4 T A 6 11.866 26.524 -9.286 1.00 39.28 A C

ATOM 143 O4 T A 6 12.412 26.961 -8.272 1.00 39.85 A O

ATOM 144 C5 T A 6 11.237 25.207 -9.411 1.00 38.88 A C

ATOM 145 C7 T A 6 11.253 24.285 -8.205 1.00 37.41 A C

ATOM 146 C6 T A 6 10.669 24.854 -10.592 1.00 38.58 A C

ATOM 147 C2' T A 6 10.873 24.320 -13.779 1.00 37.63 A C

ATOM 148 C3' T A 6 9.851 23.523 -14.574 1.00 37.54 A C

ATOM 149 O3' T A 6 9.648 24.146 -15.834 1.00 37.83 A O

ATOM 150 H5'1 T A 6 8.687 21.931 -12.369 1.00 0.00 H

ATOM 151 H5'2 T A 6 8.011 21.528 -13.942 1.00 0.00 H

ATOM 152 H4' T A 6 7.769 24.078 -14.362 1.00 0.00 H

ATOM 153 H1' T A 6 9.648 26.132 -13.544 1.00 0.00 H

ATOM 154 HN3 T A 6 12.292 28.200 -10.403 1.00 0.00 H

ATOM 155 H71 T A 6 10.756 23.336 -8.407 1.00 0.00 H

ATOM 156 H72 T A 6 12.278 24.072 -7.904 1.00 0.00 H

ATOM 157 H73 T A 6 10.740 24.755 -7.366 1.00 0.00 H

ATOM 158 H6 T A 6 10.229 23.871 -10.673 1.00 0.00 H

ATOM 159 H2'1 T A 6 11.586 24.879 -14.386 1.00 0.00 H

ATOM 160 H2'2 T A 6 11.415 23.667 -13.095 1.00 0.00 H

ATOM 161 H3' T A 6 10.184 22.492 -14.705 1.00 0.00 H

ATOM 162 P T A 7 9.937 23.326 -17.273 1.00 37.83 A P

ATOM 163 OP1 T A 7 9.551 24.210 -18.387 1.00 38.32 A O1-

ATOM 164 OP2 T A 7 9.332 21.980 -17.182 1.00 37.37 A O

ATOM 165 O5' T A 7 11.605 23.182 -17.237 1.00 36.06 A O

ATOM 166 C5' T A 7 12.306 22.477 -18.245 1.00 34.34 A C

ATOM 167 C4' T A 7 13.487 23.313 -18.758 1.00 32.96 A C

ATOM 168 O4' T A 7 12.983 24.479 -19.402 1.00 31.47 A O

ATOM 169 C1' T A 7 13.946 25.490 -19.380 1.00 29.95 A C

ATOM 170 N1 T A 7 13.289 26.756 -18.871 1.00 27.64 A N

ATOM 171 C2 T A 7 13.680 28.000 -19.399 1.00 26.46 A C

ATOM 172 O2 T A 7 14.545 28.114 -20.263 1.00 27.58 A O

ATOM 173 N3 T A 7 13.050 29.126 -18.893 1.00 25.80 A N

ATOM 174 C4 T A 7 12.075 29.137 -17.901 1.00 26.22 A C

ATOM 175 O4 T A 7 11.606 30.212 -17.526 1.00 26.22 A O

ATOM 176 C5 T A 7 11.712 27.819 -17.375 1.00 25.59 A C

ATOM 177 C7 T A 7 10.678 27.748 -16.265 1.00 25.83 A C 77

ATOM 178 C6 T A 7 12.326 26.715 -17.872 1.00 26.62 A C

ATOM 179 C2' T A 7 15.073 25.051 -18.438 1.00 31.53 A C

ATOM 180 C3' T A 7 14.485 23.847 -17.719 1.00 32.07 A C

ATOM 181 O3' T A 7 15.537 22.948 -17.399 1.00 32.32 A O

ATOM 182 H5'1 T A 7 12.643 21.520 -17.852 1.00 0.00 H

ATOM 183 H5'2 T A 7 11.635 22.243 -19.074 1.00 0.00 H

ATOM 184 H4' T A 7 14.032 22.742 -19.512 1.00 0.00 H

ATOM 185 H1' T A 7 14.288 25.679 -20.400 1.00 0.00 H

ATOM 186 HN3 T A 7 13.329 30.022 -19.270 1.00 0.00 H

ATOM 187 H71 T A 7 10.455 26.720 -15.984 1.00 0.00 H

ATOM 188 H72 T A 7 11.040 28.271 -15.380 1.00 0.00 H

ATOM 189 H73 T A 7 9.746 28.218 -16.581 1.00 0.00 H

ATOM 190 H6 T A 7 12.053 25.755 -17.458 1.00 0.00 H

ATOM 191 H2'1 T A 7 15.922 24.755 -19.055 1.00 0.00 H

ATOM 192 H