464,26: 'C19 H21 N11 O3' 451.442 K2K . (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol non-polymer ? 1025,27: 'binding site for residue K2K A 301' AC1 15 Software A K2K 301 ? HETATM 2105 C C2 K2K . . . B 2 19.978 5.361 8.575 1 58.32 ? C2 K2K 301 A 1 HETATM 2106 C C4 K2K . . . B 2 17.857 6.195 8.209 1 64.55 ? C4 K2K 301 A 1 HETATM 2107 C C5 K2K . . . B 2 17.471 5.009 7.615 1 65.69 ? C5 K2K 301 A 1 HETATM 2108 C C6 K2K . . . B 2 18.424 3.99 7.521 1 61.17 ? C6 K2K 301 A 1 HETATM 2109 N N9 K2K . . . B 2 16.816 7.014 8.207 1 65.91 ? N9 K2K 301 A 1 HETATM 2110 C C8 K2K . . . B 2 15.787 6.396 7.605 1 66.47 ? C8 K2K 301 A 1 HETATM 2111 C CAK K2K . . . B 2 16.986 8.382 8.762 1 64.7 ? CAK K2K 301 A 1 HETATM 2112 C CAL K2K . . . B 2 16.772 9.695 8.005 1 67.1 ? CAL K2K 301 A 1 HETATM 2113 C CAM K2K . . . B 2 15.284 9.832 7.898 1 65.17 ? CAM K2K 301 A 1 HETATM 2114 C CAN K2K . . . B 2 15.206 9.754 9.414 1 65.67 ? CAN K2K 301 A 1 HETATM 2115 C CAP K2K . . . B 2 13.862 9.927 10.165 1 66.08 ? CAP K2K 301 A 1 HETATM 2116 C CAR K2K . . . B 2 13.467 10.506 12.565 1 63.63 ? CAR K2K 301 A 1 HETATM 2117 C CAS K2K . . . B 2 14.343 10.391 13.815 1 60.62 ? CAS K2K 301 A 1 HETATM 2118 C CAT K2K . . . B 2 15.658 10.966 13.461 1 60.42 ? CAT K2K 301 A 1 HETATM 2119 C CAU K2K . . . B 2 16.821 11.342 13.178 1 57.35 ? CAU K2K 301 A 1 HETATM 2120 C CAV K2K . . . B 2 18.203 11.666 12.929 1 48.44 ? CAV K2K 301 A 1 HETATM 2121 C CAX K2K . . . B 2 20.354 11.473 12.998 1 45.2 ? CAX K2K 301 A 1 HETATM 2122 C CAZ K2K . . . B 2 22.602 11.874 12.676 1 43.29 ? CAZ K2K 301 A 1 HETATM 2123 C CBB K2K . . . B 2 21.087 13.376 11.77 1 40.44 ? CBB K2K 301 A 1 HETATM 2124 C CBC K2K . . . B 2 20.039 12.616 12.285 1 44.68 ? CBC K2K 301 A 1 HETATM 2125 N N1 K2K . . . B 2 19.659 4.207 8.011 1 60.12 ? N1 K2K 301 A 1 HETATM 2126 N N3 K2K . . . B 2 19.104 6.348 8.681 1 58.11 ? N3 K2K 301 A 1 HETATM 2127 N N6 K2K . . . B 2 18.134 2.812 6.964 1 57.71 ? N6 K2K 301 A 1 HETATM 2128 N N7 K2K . . . B 2 16.187 5.163 7.253 1 66.57 ? N7 K2K 301 A 1 HETATM 2129 N NAQ K2K . . . B 2 14.32 9.874 11.554 1 67.5 ? NAQ K2K 301 A 1 HETATM 2130 N NAW K2K . . . B 2 19.213 10.918 13.376 1 46.28 ? NAW K2K 301 A 1 HETATM 2131 N NAY K2K . . . B 2 21.633 11.127 13.181 1 43.45 ? NAY K2K 301 A 1 HETATM 2132 N NBA K2K . . . B 2 22.351 12.977 11.985 1 41.45 ? NBA K2K 301 A 1 HETATM 2133 N NBD K2K . . . B 2 18.705 12.713 12.263 1 46.63 ? NBD K2K 301 A 1 HETATM 2134 N NBE K2K . . . B 2 20.859 14.487 11.077 1 38.47 ? NBE K2K 301 A 1 HETATM 2135 O OAO K2K . . . B 2 15.71 8.367 9.514 1 64.17 ? OAO K2K 301 A 1 HETATM 2136 O OBF K2K . . . B 2 15.02 11.182 7.533 1 63.87 ? OBF K2K 301 A 1 HETATM 2137 O OBG K2K . . . B 2 17.346 10.806 8.71 1 74.15 ? OBG K2K 301 A 1 HETATM 4305 C C2 K2K . . . B_2 2 43.069 -5.361 8.575 1 58.32 ? C2 K2K 301 A_2 1 HETATM 4306 C C4 K2K . . . B_2 2 45.19 -6.195 8.209 1 64.55 ? C4 K2K 301 A_2 1 HETATM 4307 C C5 K2K . . . B_2 2 45.576 -5.009 7.615 1 65.69 ? C5 K2K 301 A_2 1 HETATM 4308 C C6 K2K . . . B_2 2 44.623 -3.99 7.521 1 61.17 ? C6 K2K 301 A_2 1 HETATM 4309 N N9 K2K . . . B_2 2 46.231 -7.014 8.207 1 65.91 ? N9 K2K 301 A_2 1 HETATM 4310 C C8 K2K . . . B_2 2 47.26 -6.396 7.605 1 66.47 ? C8 K2K 301 A_2 1 HETATM 4311 C CAK K2K . . . B_2 2 46.061 -8.382 8.762 1 64.7 ? CAK K2K 301 A_2 1 HETATM 4312 C CAL K2K . . . B_2 2 46.275 -9.695 8.005 1 67.1 ? CAL K2K 301 A_2 1 HETATM 4313 C CAM K2K . . . B_2 2 47.763 -9.832 7.898 1 65.17 ? CAM K2K 301 A_2 1 HETATM 4314 C CAN K2K . . . B_2 2 47.841 -9.754 9.414 1 65.67 ? CAN K2K 301 A_2 1 HETATM 4315 C CAP K2K . . . B_2 2 49.185 -9.927 10.165 1 66.08 ? CAP K2K 301 A_2 1 HETATM 4316 C CAR K2K . . . B_2 2 49.58 -10.506 12.565 1 63.63 ? CAR K2K 301 A_2 1 HETATM 4317 C CAS K2K . . . B_2 2 48.704 -10.391 13.815 1 60.62 ? CAS K2K 301 A_2 1 HETATM 4318 C CAT K2K . . . B_2 2 47.389 -10.966 13.461 1 60.42 ? CAT K2K 301 A_2 1 HETATM 4319 C CAU K2K . . . B_2 2 46.226 -11.342 13.178 1 57.35 ? CAU K2K 301 A_2 1 HETATM 4320 C CAV K2K . . . B_2 2 44.844 -11.666 12.929 1 48.44 ? CAV K2K 301 A_2 1 HETATM 4321 C CAX K2K . . . B_2 2 42.693 -11.473 12.998 1 45.2 ? CAX K2K 301 A_2 1 HETATM 4322 C CAZ K2K . . . B_2 2 40.445 -11.874 12.676 1 43.29 ? CAZ K2K 301 A_2 1 HETATM 4323 C CBB K2K . . . B_2 2 41.96 -13.376 11.77 1 40.44 ? CBB K2K 301 A_2 1 HETATM 4324 C CBC K2K . . . B_2 2 43.008 -12.616 12.285 1 44.68 ? CBC K2K 301 A_2 1 HETATM 4325 N N1 K2K . . . B_2 2 43.388 -4.207 8.011 1 60.12 ? N1 K2K 301 A_2 1 HETATM 4326 N N3 K2K . . . B_2 2 43.943 -6.348 8.681 1 58.11 ? N3 K2K 301 A_2 1 HETATM 4327 N N6 K2K . . . B_2 2 44.913 -2.812 6.964 1 57.71 ? N6 K2K 301 A_2 1 HETATM 4328 N N7 K2K . . . B_2 2 46.86 -5.163 7.253 1 66.57 ? N7 K2K 301 A_2 1 HETATM 4329 N NAQ K2K . . . B_2 2 48.727 -9.874 11.554 1 67.5 ? NAQ K2K 301 A_2 1 HETATM 4330 N NAW K2K . . . B_2 2 43.834 -10.918 13.376 1 46.28 ? NAW K2K 301 A_2 1 HETATM 4331 N NAY K2K . . . B_2 2 41.414 -11.127 13.181 1 43.45 ? NAY K2K 301 A_2 1 HETATM 4332 N NBA K2K . . . B_2 2 40.696 -12.977 11.985 1 41.45 ? NBA K2K 301 A_2 1 HETATM 4333 N NBD K2K . . . B_2 2 44.342 -12.713 12.263 1 46.63 ? NBD K2K 301 A_2 1 HETATM 4334 N NBE K2K . . . B_2 2 42.188 -14.487 11.077 1 38.47 ? NBE K2K 301 A_2 1 HETATM 4335 O OAO K2K . . . B_2 2 47.337 -8.367 9.514 1 64.17 ? OAO K2K 301 A_2 1 HETATM 4336 O OBF K2K . . . B_2 2 48.027 -11.182 7.533 1 63.87 ? OBF K2K 301 A_2 1 HETATM 4337 O OBG K2K . . . B_2 2 45.701 -10.806 8.71 1 74.15 ? OBG K2K 301 A_2 1 HETATM 6505 C C2 K2K . . . B_3 2 43.069 5.361 -8.575 1 58.32 ? C2 K2K 301 A_3 1 HETATM 6506 C C4 K2K . . . B_3 2 45.19 6.195 -8.209 1 64.55 ? C4 K2K 301 A_3 1 HETATM 6507 C C5 K2K . . . B_3 2 45.576 5.009 -7.615 1 65.69 ? C5 K2K 301 A_3 1 HETATM 6508 C C6 K2K . . . B_3 2 44.623 3.99 -7.521 1 61.17 ? C6 K2K 301 A_3 1 HETATM 6509 N N9 K2K . . . B_3 2 46.231 7.014 -8.207 1 65.91 ? N9 K2K 301 A_3 1 HETATM 6510 C C8 K2K . . . B_3 2 47.26 6.396 -7.605 1 66.47 ? C8 K2K 301 A_3 1 HETATM 6511 C CAK K2K . . . B_3 2 46.061 8.382 -8.762 1 64.7 ? CAK K2K 301 A_3 1 HETATM 6512 C CAL K2K . . . B_3 2 46.275 9.695 -8.005 1 67.1 ? CAL K2K 301 A_3 1 HETATM 6513 C CAM K2K . . . B_3 2 47.763 9.832 -7.898 1 65.17 ? CAM K2K 301 A_3 1 HETATM 6514 C CAN K2K . . . B_3 2 47.841 9.754 -9.414 1 65.67 ? CAN K2K 301 A_3 1 HETATM 6515 C CAP K2K . . . B_3 2 49.185 9.927 -10.165 1 66.08 ? CAP K2K 301 A_3 1 HETATM 6516 C CAR K2K . . . B_3 2 49.58 10.506 -12.565 1 63.63 ? CAR K2K 301 A_3 1 HETATM 6517 C CAS K2K . . . B_3 2 48.704 10.391 -13.815 1 60.62 ? CAS K2K 301 A_3 1 HETATM 6518 C CAT K2K . . . B_3 2 47.389 10.966 -13.461 1 60.42 ? CAT K2K 301 A_3 1 HETATM 6519 C CAU K2K . . . B_3 2 46.226 11.342 -13.178 1 57.35 ? CAU K2K 301 A_3 1 HETATM 6520 C CAV K2K . . . B_3 2 44.844 11.666 -12.929 1 48.44 ? CAV K2K 301 A_3 1 HETATM 6521 C CAX K2K . . . B_3 2 42.693 11.473 -12.998 1 45.2 ? CAX K2K 301 A_3 1 HETATM 6522 C CAZ K2K . . . B_3 2 40.445 11.874 -12.676 1 43.29 ? CAZ K2K 301 A_3 1 HETATM 6523 C CBB K2K . . . B_3 2 41.96 13.376 -11.77 1 40.44 ? CBB K2K 301 A_3 1 HETATM 6524 C CBC K2K . . . B_3 2 43.008 12.616 -12.285 1 44.68 ? CBC K2K 301 A_3 1 HETATM 6525 N N1 K2K . . . B_3 2 43.388 4.207 -8.011 1 60.12 ? N1 K2K 301 A_3 1 HETATM 6526 N N3 K2K . . . B_3 2 43.943 6.348 -8.681 1 58.11 ? N3 K2K 301 A_3 1 HETATM 6527 N N6 K2K . . . B_3 2 44.913 2.812 -6.964 1 57.71 ? N6 K2K 301 A_3 1 HETATM 6528 N N7 K2K . . . B_3 2 46.86 5.163 -7.253 1 66.57 ? N7 K2K 301 A_3 1 HETATM 6529 N NAQ K2K . . . B_3 2 48.727 9.874 -11.554 1 67.5 ? NAQ K2K 301 A_3 1 HETATM 6530 N NAW K2K . . . B_3 2 43.834 10.918 -13.376 1 46.28 ? NAW K2K 301 A_3 1 HETATM 6531 N NAY K2K . . . B_3 2 41.414 11.127 -13.181 1 43.45 ? NAY K2K 301 A_3 1 HETATM 6532 N NBA K2K . . . B_3 2 40.696 12.977 -11.985 1 41.45 ? NBA K2K 301 A_3 1 HETATM 6533 N NBD K2K . . . B_3 2 44.342 12.713 -12.263 1 46.63 ? NBD K2K 301 A_3 1 HETATM 6534 N NBE K2K . . . B_3 2 42.188 14.487 -11.077 1 38.47 ? NBE K2K 301 A_3 1 HETATM 6535 O OAO K2K . . . B_3 2 47.337 8.367 -9.514 1 64.17 ? OAO K2K 301 A_3 1 HETATM 6536 O OBF K2K . . . B_3 2 48.027 11.182 -7.533 1 63.87 ? OBF K2K 301 A_3 1 HETATM 6537 O OBG K2K . . . B_3 2 45.701 10.806 -8.71 1 74.15 ? OBG K2K 301 A_3 1 HETATM 6505 C C2 K2K . . . B_3 2 43.069 5.361 -8.575 1 58.32 ? C2 K2K 301 A_3 1 HETATM 6506 C C4 K2K . . . B_3 2 45.19 6.195 -8.209 1 64.55 ? C4 K2K 301 A_3 1 HETATM 6507 C C5 K2K . . . B_3 2 45.576 5.009 -7.615 1 65.69 ? C5 K2K 301 A_3 1 HETATM 6508 C C6 K2K . . . B_3 2 44.623 3.99 -7.521 1 61.17 ? C6 K2K 301 A_3 1 HETATM 6509 N N9 K2K . . . B_3 2 46.231 7.014 -8.207 1 65.91 ? N9 K2K 301 A_3 1 HETATM 6510 C C8 K2K . . . B_3 2 47.26 6.396 -7.605 1 66.47 ? C8 K2K 301 A_3 1 HETATM 6511 C CAK K2K . . . B_3 2 46.061 8.382 -8.762 1 64.7 ? CAK K2K 301 A_3 1 HETATM 6512 C CAL K2K . . . B_3 2 46.275 9.695 -8.005 1 67.1 ? CAL K2K 301 A_3 1 HETATM 6513 C CAM K2K . . . B_3 2 47.763 9.832 -7.898 1 65.17 ? CAM K2K 301 A_3 1 HETATM 6514 C CAN K2K . . . B_3 2 47.841 9.754 -9.414 1 65.67 ? CAN K2K 301 A_3 1 HETATM 6515 C CAP K2K . . . B_3 2 49.185 9.927 -10.165 1 66.08 ? CAP K2K 301 A_3 1 HETATM 6516 C CAR K2K . . . B_3 2 49.58 10.506 -12.565 1 63.63 ? CAR K2K 301 A_3 1 HETATM 6517 C CAS K2K . . . B_3 2 48.704 10.391 -13.815 1 60.62 ? CAS K2K 301 A_3 1 HETATM 6518 C CAT K2K . . . B_3 2 47.389 10.966 -13.461 1 60.42 ? CAT K2K 301 A_3 1 HETATM 6519 C CAU K2K . . . B_3 2 46.226 11.342 -13.178 1 57.35 ? CAU K2K 301 A_3 1 HETATM 6520 C CAV K2K . . . B_3 2 44.844 11.666 -12.929 1 48.44 ? CAV K2K 301 A_3 1 HETATM 6521 C CAX K2K . . . B_3 2 42.693 11.473 -12.998 1 45.2 ? CAX K2K 301 A_3 1 HETATM 6522 C CAZ K2K . . . B_3 2 40.445 11.874 -12.676 1 43.29 ? CAZ K2K 301 A_3 1 HETATM 6523 C CBB K2K . . . B_3 2 41.96 13.376 -11.77 1 40.44 ? CBB K2K 301 A_3 1 HETATM 6524 C CBC K2K . . . B_3 2 43.008 12.616 -12.285 1 44.68 ? CBC K2K 301 A_3 1 HETATM 6525 N N1 K2K . . . B_3 2 43.388 4.207 -8.011 1 60.12 ? N1 K2K 301 A_3 1 HETATM 6526 N N3 K2K . . . B_3 2 43.943 6.348 -8.681 1 58.11 ? N3 K2K 301 A_3 1 HETATM 6527 N N6 K2K . . . B_3 2 44.913 2.812 -6.964 1 57.71 ? N6 K2K 301 A_3 1 HETATM 6528 N N7 K2K . . . B_3 2 46.86 5.163 -7.253 1 66.57 ? N7 K2K 301 A_3 1 HETATM 6529 N NAQ K2K . . . B_3 2 48.727 9.874 -11.554 1 67.5 ? NAQ K2K 301 A_3 1 HETATM 6530 N NAW K2K . . . B_3 2 43.834 10.918 -13.376 1 46.28 ? NAW K2K 301 A_3 1 HETATM 6531 N NAY K2K . . . B_3 2 41.414 11.127 -13.181 1 43.45 ? NAY K2K 301 A_3 1 HETATM 6532 N NBA K2K . . . B_3 2 40.696 12.977 -11.985 1 41.45 ? NBA K2K 301 A_3 1 HETATM 6533 N NBD K2K . . . B_3 2 44.342 12.713 -12.263 1 46.63 ? NBD K2K 301 A_3 1 HETATM 6534 N NBE K2K . . . B_3 2 42.188 14.487 -11.077 1 38.47 ? NBE K2K 301 A_3 1 HETATM 6535 O OAO K2K . . . B_3 2 47.337 8.367 -9.514 1 64.17 ? OAO K2K 301 A_3 1 HETATM 6536 O OBF K2K . . . B_3 2 48.027 11.182 -7.533 1 63.87 ? OBF K2K 301 A_3 1 HETATM 6537 O OBG K2K . . . B_3 2 45.701 10.806 -8.71 1 74.15 ? OBG K2K 301 A_3 1 HETATM 8705 C C2 K2K . . . B_4 2 19.978 -5.361 -8.575 1 58.32 ? C2 K2K 301 A_4 1 HETATM 8706 C C4 K2K . . . B_4 2 17.857 -6.195 -8.209 1 64.55 ? C4 K2K 301 A_4 1 HETATM 8707 C C5 K2K . . . B_4 2 17.471 -5.009 -7.615 1 65.69 ? C5 K2K 301 A_4 1 HETATM 8708 C C6 K2K . . . B_4 2 18.424 -3.99 -7.521 1 61.17 ? C6 K2K 301 A_4 1 HETATM 8709 N N9 K2K . . . B_4 2 16.816 -7.014 -8.207 1 65.91 ? N9 K2K 301 A_4 1 HETATM 8710 C C8 K2K . . . B_4 2 15.787 -6.396 -7.605 1 66.47 ? C8 K2K 301 A_4 1 HETATM 8711 C CAK K2K . . . B_4 2 16.986 -8.382 -8.762 1 64.7 ? CAK K2K 301 A_4 1 HETATM 8712 C CAL K2K . . . B_4 2 16.772 -9.695 -8.005 1 67.1 ? CAL K2K 301 A_4 1 HETATM 8713 C CAM K2K . . . B_4 2 15.284 -9.832 -7.898 1 65.17 ? CAM K2K 301 A_4 1 HETATM 8714 C CAN K2K . . . B_4 2 15.206 -9.754 -9.414 1 65.67 ? CAN K2K 301 A_4 1 HETATM 8715 C CAP K2K . . . B_4 2 13.862 -9.927 -10.165 1 66.08 ? CAP K2K 301 A_4 1 HETATM 8716 C CAR K2K . . . B_4 2 13.467 -10.506 -12.565 1 63.63 ? CAR K2K 301 A_4 1 HETATM 8717 C CAS K2K . . . B_4 2 14.343 -10.391 -13.815 1 60.62 ? CAS K2K 301 A_4 1 HETATM 8718 C CAT K2K . . . B_4 2 15.658 -10.966 -13.461 1 60.42 ? CAT K2K 301 A_4 1 HETATM 8719 C CAU K2K . . . B_4 2 16.821 -11.342 -13.178 1 57.35 ? CAU K2K 301 A_4 1 HETATM 8720 C CAV K2K . . . B_4 2 18.203 -11.666 -12.929 1 48.44 ? CAV K2K 301 A_4 1 HETATM 8721 C CAX K2K . . . B_4 2 20.354 -11.473 -12.998 1 45.2 ? CAX K2K 301 A_4 1 HETATM 8722 C CAZ K2K . . . B_4 2 22.602 -11.874 -12.676 1 43.29 ? CAZ K2K 301 A_4 1 HETATM 8723 C CBB K2K . . . B_4 2 21.087 -13.376 -11.77 1 40.44 ? CBB K2K 301 A_4 1 HETATM 8724 C CBC K2K . . . B_4 2 20.039 -12.616 -12.285 1 44.68 ? CBC K2K 301 A_4 1 HETATM 8725 N N1 K2K . . . B_4 2 19.659 -4.207 -8.011 1 60.12 ? N1 K2K 301 A_4 1 HETATM 8726 N N3 K2K . . . B_4 2 19.104 -6.348 -8.681 1 58.11 ? N3 K2K 301 A_4 1 HETATM 8727 N N6 K2K . . . B_4 2 18.134 -2.812 -6.964 1 57.71 ? N6 K2K 301 A_4 1 HETATM 8728 N N7 K2K . . . B_4 2 16.187 -5.163 -7.253 1 66.57 ? N7 K2K 301 A_4 1 HETATM 8729 N NAQ K2K . . . B_4 2 14.32 -9.874 -11.554 1 67.5 ? NAQ K2K 301 A_4 1 HETATM 8730 N NAW K2K . . . B_4 2 19.213 -10.918 -13.376 1 46.28 ? NAW K2K 301 A_4 1 HETATM 8731 N NAY K2K . . . B_4 2 21.633 -11.127 -13.181 1 43.45 ? NAY K2K 301 A_4 1 HETATM 8732 N NBA K2K . . . B_4 2 22.351 -12.977 -11.985 1 41.45 ? NBA K2K 301 A_4 1 HETATM 8733 N NBD K2K . . . B_4 2 18.705 -12.713 -12.263 1 46.63 ? NBD K2K 301 A_4 1 HETATM 8734 N NBE K2K . . . B_4 2 20.859 -14.487 -11.077 1 38.47 ? NBE K2K 301 A_4 1 HETATM 8735 O OAO K2K . . . B_4 2 15.71 -8.367 -9.514 1 64.17 ? OAO K2K 301 A_4 1 HETATM 8736 O OBF K2K . . . B_4 2 15.02 -11.182 -7.533 1 63.87 ? OBF K2K 301 A_4 1 HETATM 8737 O OBG K2K . . . B_4 2 17.346 -10.806 -8.71 1 74.15 ? OBG K2K 301 A_4 1 B 2 K2K A 1 301 1 K2K PDB . B 2 K2K A 1 301 1 K2K PDB . 2 K2K (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-(6-azanyl-9~{H}-purin-8-yl)but-3-ynylamino]methyl]oxolane-3,4-diol