CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DD0001 5'-D(*CP*GP*CP*(CH2-DM1)GP*CP*G)-3' P 41 21 2 Y 27.82 27.82 51.86 90.00 90.00 90.00 DD0012 5'-D(*CP*GP*TP*AP*CP*G)-3' P 64 Y 30.16 30.16 39.69 90.00 90.00 120.00 DD0015 5'-D(*CP*GP*TP*AP*CP*G)-3', 9-AMINO-[N-(2- P 64 Y DIMETHYLAMINO)ETHYL]ACRIDINE-4-CARBOXAMIDE 30.16 30.16 39.69 90.00 90.00 120.00 DD0017 5'-D(*CP*GP*AP*TP*CP*G)-3', DAUNOMYCIN DERIVATIVE P 41 21 2 Y 28.16 28.16 53.40 90.00 90.00 90.00 DD0018 5'-D(*CP*GP*TP*AP*CP*G)-3', BIS-INTERCALATOR D232 P 65 2 2 Y 28.24 28.24 72.74 90.00 90.00 120.00 DD0020 5'-D(*CP*CP*AP*GP*AP*TP*CP*TP*GP*G)-3', P 31 Y HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE 34.20 34.20 46.10 90.00 90.00 120.00 DD0022 5'-D(*CP*GP*CP*(CH2)GP*CP*G)-3', DOXORUBICIN P 41 21 2 Y 28.11 28.11 52.54 90.00 90.00 90.00 DD0023 5'-D(*CP*GP*TP*AP*CP*G)-3', ACRIDINE DERIVATIVE P 64 Y 30.14 30.14 39.40 90.00 90.00 120.00 DD0026 5'-D(*CP*GP*(BRO)UP*AP*CP*G)-3', PHENAZINE C 2 2 2 Y DERIVATIVE 29.42 53.44 41.32 90.00 90.00 90.00 DD0028 DNA (5'-D(*CP*GP*TP*AP*CP*G)-3')-ACRIDINE COMPLEX C 2 2 2 Y 29.58 54.04 40.22 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 1 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DD0029 DNA (5'-D(*CP*GP*TP*AP*CP*G)-3')-ANTHRACENE-9-10- C 2 2 2 Y DIOL COMPLEX 29.09 52.71 40.18 90.00 90.00 90.00 DD0030 5'-D(*CP*CP*GP*CP*TP*AP*GP*CP*GP*G)-3' C 2 Y CROSSLINKED BY PSORALEN 70.67 23.77 44.34 90.00 130.11 90.00 DD0031 5'-D(*CP*CP*GP*GP*TP*AP*CP*CP*GP*G)-3' C 2 Y CROSSLINKED BY PSORALEN 72.12 23.65 36.18 90.00 112.64 90.00 DD0032 5'-D(P*GP*(BRO)UP*AP*CP*GC)-3', 5'- C 2 2 2 Y D(*CP*GP*(BRO)UP*AP*CP*G)-3', ACRIDINE DERIVATIVE 28.88 53.17 40.42 90.00 90.00 90.00 DD0033 5'-D(P*GP*TP*AP*CP*G)-3', 5'-D(*CP*GP*TP*AP*CP*G)- C 2 2 2 Y 3', ACRIDINE DERIVATIVE 28.96 52.62 40.45 90.00 90.00 90.00 DD0037 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y ACRIDINE-PEPTIDE DRUG 66.47 68.36 77.36 90.00 90.00 90.00 DD0039 5'-D(*C*GP*AP*TP*CP*GP*AP*(BRO)UP*CP*G)-3', P 43 21 2 Y ACTINOMYCIN D 47.01 47.01 160.37 90.00 90.00 90.00 DD0045 5'-D(*CP*GP*TP*AP*CP*G)-3', BIS-DACA C 2 2 2 Y 29.51 53.74 40.06 90.00 90.00 90.00 DD0047 5'-D(*CP*CP*TP*AP*GP*G)-3', CRYPTOLEPINE P 64 Y 29.96 29.96 39.65 90.00 90.00 120.00 DD0048 5'-D(*CP*GP*TP*AP*CP*G)-3', 9-AMINO-N-[2-(4- P 64 Y MORPHOLINYL)ETHYL]-4-ACRIDINECARBOXAMIDE 30.24 30.24 39.34 90.00 90.00 120.00 ------------------------------------------------------------------------------- Page 2 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DD0049 5'-D(*GP*GP*GP*GP*TP*TP*TP*TP*GP*GP*GP*G)-3', P 21 21 2 Y acridine derivative 55.45 42.74 26.93 90.00 90.00 90.00 DD0051 5'-D(*CP*GP*TP*AP*CP*G)-3', 5-BROMO-N[2- P 64 Y (DIMETHYLAMINO)ETHYL]-9-AMINOACRIDINE-4- CARBOXAMIDE 30.19 30.19 39.44 90.00 90.00 120.00 DD0054 5'-D(*CP*GP*AP*TP*CP*G)-3' P 43 21 2 Y 37.81 37.81 63.02 90.00 90.00 90.00 DD0057 ECHINOMYCIN/DNA COMPLEX P 63 2 2 Y 39.37 39.37 79.73 90.00 90.00 120.00 DD0062 5'-D(*CP*GP*TP*AP*CP*G)-3', 9-amino-[N-(2- C 2 2 2 Y dimethylamino)proply]-acridine-4-carboxamide 28.75 52.12 40.74 90.00 90.00 90.00 DDB003 5'-D(*CP*G)-3', TERPYRIDINE PLATINIUM P 21 21 21 n.a. 22.25 13.57 33.12 90.00 90.00 90.00 DDB008 5'-D(*CP*G)-3', DIMETHYLPROFLAVINE P 21 21 2 Y 21.37 34.05 13.63 90.00 90.00 90.00 DDB009 5'-D(*CP*G)-3', PROFLAVINE P 21 21 2 Y 32.99 22.00 13.51 90.00 90.00 90.00 DDB033 5'-D(*CP*G)-3', PROFLAVINE,-2C P 21 21 2 Y 32.87 22.36 13.46 90.00 90.00 90.00 DDB034 5'-D(*CP*G)-3', PROFLAVINE,-130C P 21 21 2 Y 32.85 21.76 13.30 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 3 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDD030 5'-D(*CP*GP*CP*G)-3', DITERCALINIUM P 41 21 2 Y 26.88 26.88 82.60 90.00 90.00 90.00 DDDB46 5'-D(*(BR)CP*GP*CP*G)-3', FLEXI-DI P 41 21 2 Y 27.09 27.09 81.89 90.00 90.00 90.00 DDF001 5'-D(*CP*GP*TP*AP*CP*G)-3', DAUNOMYCIN P 41 21 2 Y 27.86 27.86 52.72 90.00 90.00 90.00 DDF002 5'-D(*CP*GP*TP*AP*CP*G)-3', ECHINOMYCIN F 2 2 2 n.a. 30.71 62.56 61.70 90.00 90.00 90.00 DDF007 5'-D(*CP*GP*TP*AP*CP*G)-3', TRIOSTIN A F 2 2 2 Y 31.35 62.38 61.26 90.00 90.00 90.00 DDF018 5'-D(*CP*GP*AP*TP*CP*G)-3', DAUNOMYCIN P 41 21 2 Y 27.98 27.98 52.87 90.00 90.00 90.00 DDF019 5'-D(*CP*GP*AP*TP*CP*G)-3', ADRIAMYCIN P 41 21 2 Y 28.21 28.21 53.19 90.00 90.00 90.00 DDF020 5'-D(*CP*GP*AP*TP*CP*G)-3', DAUNOMYCIN P 41 21 2 Y 28.11 28.11 53.08 90.00 90.00 90.00 DDF022 5'-D(*CP*GP*AP*TP*CP*G)-3', 4'-EPIADRIAMYCIN P 41 21 2 Y 28.04 28.04 53.15 90.00 90.00 90.00 DDF023 5'-D(*CP*GP*CP*GP*CP*G)-3', DAUNORUBICIN P 41 21 2 Y (DAUNOMYCIN) AND HCHO 27.94 27.94 52.24 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 4 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDF026 5'-D(*CP*GP*TP*AP*CP*G)-3', MAR70 P 41 21 2 Y 28.01 28.01 53.11 90.00 90.00 90.00 DDF028 5'-D(*CP*GP*AP*TP*CP*G)-3', 4-O-DEMETHYL-11- P 41 21 2 Y DEOXYDOXORUBICIN 28.18 28.18 53.14 90.00 90.00 90.00 DDF029 5'-D(*CP*GP*AP*TP*CP*G)-3', IDARUBICIN P 41 21 2 Y 28.13 28.13 53.68 90.00 90.00 90.00 DDF031 5'-D(*TP*GP*TP*AP*CP*A)-3', DAUNOMYCIN P 41 21 2 Y 28.02 28.02 52.71 90.00 90.00 90.00 DDF032 5'-D(*TP*GP*AP*TP*CP*A)-3', DAUNOMYCIN P 41 21 2 Y 28.11 28.11 52.88 90.00 90.00 90.00 DDF035 5'-D(*TP*GP*TP*AP*CP*A)-3', 4'-EPIADRIAMYCIN P 41 21 2 Y 28.02 28.02 52.93 90.00 90.00 90.00 DDF036 5'-D(*TP*GP*AP*TP*CP*A)-3', 4'-EPIADRIAMYCIN P 41 21 2 Y 28.01 28.01 52.95 90.00 90.00 90.00 DDF038 5'-D(*TP*GP*AP*TP*CP*A)-3', IDARUBICIN P 41 21 2 Y 28.19 28.19 52.77 90.00 90.00 90.00 DDF039 5'-D(*CP*GP*GP*CP*CP*G)-3', DAUNOMYCIN P 41 21 2 Y 28.07 28.07 53.35 90.00 90.00 90.00 DDF040 5'-D(*TP*GP*GP*CP*CP*A)-3', ADRIAMYCIN P 41 21 2 Y 28.01 28.01 52.99 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 5 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDF041 5'-D(*CP*GP*TP*AP*CP*G)-3', 3'-DESAMINO-3'-(2- P 1 Y METHOXY-4-MORPHOLINYL)-DOXORUBICIN 18.01 18.83 26.75 92.60 100.50 94.90 DDF044 5'-D(*CP*GP*AP*TP*CP*G)-3', ADRIAMYCIN,-160C P 41 21 2 Y 27.92 27.92 52.39 90.00 90.00 90.00 DDF045 5'-D(*CP*GP*AP*TP*CP*G)-3', DAUNOMYCIN,-160C P 41 21 2 Y 27.85 27.85 52.33 90.00 90.00 90.00 DDF049 5'-D(*TP*GP*AP*TP*CP*A)-3', NOGALAMYCIN P 41 21 2 Y 37.20 37.20 70.10 90.00 90.00 90.00 DDF050 5'-D(*CP*GP*AP*TP*CP*G)-3', IDARUBICIN AND P 31 Y SPERMINE 53.00 53.00 33.06 90.00 90.00 120.00 DDF052 5'-D(*TP*GP*AP*TP*CP*A)-3', NOGALAMYCIN, 150K, P 41 21 2 Y PROLSQ REFINEMENT 37.29 37.29 71.12 90.00 90.00 90.00 DDF053 5'-D(*CP*GP*TP*AP*CP*G)-3', (S)-3'-DESAMINO-3'-(2- P 41 21 2 Y METHOXY-4-MORPHOLINYL)-DOXORUBICIN 28.12 28.12 53.03 90.00 90.00 90.00 DDF054 5'-D(*CP*GP*AP*TP*CP*G)-3', (S)-3'-DESAMINO-3'-(2- P 41 21 2 Y METHOXY-4-MORPHOLINYL)-DOXORUBICIN 28.21 28.21 53.65 90.00 90.00 90.00 DDF055 5'-D(*CP*GP*AP*TP*CP*G)-3', (R)-3'-DESAMINO-3'-(2- P 41 21 2 Y METHOXY-4-MORPHOLINYL)-DOXORUBICIN 28.21 28.21 53.50 90.00 90.00 90.00 DDF056 5'-D(*CP*GP*AP*TP*CP*G)-3', 3'-DESAMINO-3'-(3- P 41 21 2 Y CYANO-4-MORPHOLINYL)-DOXORUBICIN 28.19 28.19 53.35 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 6 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDF060 5'-D(*CP*GP*AP*TP*CP*G)-3', CU(II)MESO-(4-N- P 61 2 2 Y TETRAMETHYLPYRIDYL)PORPHYRIN 39.49 39.49 56.15 90.00 90.00 120.00 DDF061 5'-D(*TP*GP*TP*AP*CP*A)-3', 4'-DEOXY-4'- P 41 21 2 Y IODODOXORUBICIN 27.96 27.96 52.57 90.00 90.00 90.00 DDF062 5'-D(*CP*GP*AP*TP*CP*G)-3', 4'-DEOXY-4'- P 41 21 2 Y IODODOXORUBICIN 27.73 27.73 52.49 90.00 90.00 90.00 DDF063 5'-D(*TP*GP*AP*TP*CP*A)-3', NOGALAMYCIN, 150K, P 41 21 2 Y SHELXL-93 REFINEMENT 37.29 37.29 71.12 90.00 90.00 90.00 DDF064 5'-D(*TP*GP*TP*AP*CP*A)-3', NOGALAMYCIN P 21 21 21 Y 26.30 51.98 67.08 90.00 90.00 90.00 DDF065 5'-D(*CP*GP*TP*AP*CP*G)-3', 2'-BROMO-4'- P 41 21 2 Y EPIDAUNORUBICIN 28.04 28.04 53.36 90.00 90.00 90.00 DDF066 5'-D(*CP*GP*AP*TP*CP*G)-3', 2'-BROMO-4'- P 41 21 2 Y EPIDAUNORUBICIN 28.09 28.09 53.38 90.00 90.00 90.00 DDF067 5'-D(*CP*GP*CP*(CH2-DM8)GP*CP*G)-3' P 41 21 2 Y 28.19 28.19 52.66 90.00 90.00 90.00 DDF068 5'-D(*CP*GP*GP*CP*CP*G)-3', 2'-BROMO-4'- P 41 21 2 Y EPIDAUNORUBICIN 28.25 28.25 53.67 90.00 90.00 90.00 DDF069 5'-D(*CP*CP*CP*GP*GP*G)-3', NOGALAMYCIN P 43 21 2 Y 45.84 45.84 58.08 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 7 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDF074 5'-D(*CP*GP*(BRO)UP*AP*CP*G)-3', ACRIDINE P 31 Y DERIVATIVE 30.10 30.10 39.55 90.00 90.00 120.00 DDF077 5'-D(*TP*GP*(CH2-DM8)GP*CP*CP*G)-3', 2'-BROMO-4'- P 43 2 2 Y EPIDAUNORUBICIN 37.20 37.20 70.53 90.00 90.00 90.00 DDF078 5'-D(*CP*GP*AP*TP*CP*G)-3', N-(2- P 41 21 2 Y HYDROXYETHYL)DOXORUBICIN 28.13 28.13 53.56 90.00 90.00 90.00 DDF079 5'-D(*CP*GP*TP*AP*CP*G)-3', N,N-BIS(3- P 65 2 2 Y AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE 31.02 31.02 64.91 90.00 90.00 120.00 DDFA14 5'-D(*(CH3)CP*GP*TP(S)*AP*(CH3)CP*G)-3', P 61 Y NOGALAMYCIN 26.31 26.31 100.25 90.00 90.00 120.00 DDFA15 5'-D(*(CH3)CP*GP*TP(S)*AP*(CH3)CP*G)-3', U-58872 P 61 Y 26.27 26.27 100.23 90.00 90.00 120.00 DDFA16 5'-D(*(CH3)CP*GP*TP(S)*AP*(CH3)CP*G)-3', P 61 2 2 Y NOGALAMYCIN 26.30 26.30 100.01 90.00 90.00 120.00 DDFB24 5'-D(*CP*GP*TP*(NH2,CH2-DAUNOMYCIN)AP*CP*G)-3' P 41 21 2 Y 28.02 28.02 52.47 90.00 90.00 90.00 DDFB25 5'-D(*CP*GP*TP*(NH2)AP*CP*G)-3', MAR70 AND HCHO P 41 21 2 Y 28.12 28.12 52.98 90.00 90.00 90.00 DDFB58 5'-D(*CP*GP*CP*GP*CP*G)-3', MAR70 P 41 21 2 n.a. COBALT(II)CHLORIDE SOAKED 28.00 28.00 52.54 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 8 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDFB70 5'-D(*CP*GP*(GLU)TP*AP*CP*G)-3', DAUNOMYCIN P 1 Y 18.62 20.10 26.55 69.09 90.40 108.03 DDFB76 5'-D(*CP*GP*(CH2-DM8)GP*(BR)CP*CP*G)-3' P 43 21 2 Y 37.23 37.23 61.96 90.00 90.00 90.00 DDFP13 5'-D(*CP*GP*TP(S)*AP*CP*G)-3', NOGALAMYCIN C 2 2 21 n.a. 22.98 47.27 64.44 90.00 90.00 90.00 DDFP21 5'-D(*CP*GP*TP(S)*AP*CP*G)-3', 11-DEOXYDAUNOMYCIN P 2 Y 17.73 19.13 26.36 90.00 98.01 90.00 DDFS42 5'-D(*CP*GP*)-ARA(*CP*)-D(*GP*CP*G)-3', P 41 21 2 n.a. DAUNOMYCIN AND HCHO 27.85 27.85 52.41 90.00 90.00 90.00 DDFS43 5'-D(*CP*AP*)-ARA(*CP*)-D(*GP*TP*G)-3', C 2 n.a. ADRIAMYCIN AND HCHO 47.64 22.85 41.20 90.00 130.45 90.00 DDH010 5'-D(*GP*CP*GP*TP*AP*CP*GP*C)-3', TRIOSTIN A P 63 2 2 Y 40.90 40.90 80.70 90.00 90.00 120.00 DDH037 5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3', ACTINOMYCIN D, C 2 Y RE-REFINEMENT 51.37 62.09 25.04 90.00 113.80 90.00 DDH048 5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3', ACTINOMYCIN D F 2 2 2 Y 69.90 61.41 54.25 90.00 90.00 90.00 DDH051 5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3', N8-ACTINOMYCIN D P 31 2 1 Y 62.30 62.30 42.97 90.00 90.00 120.00 ------------------------------------------------------------------------------- Page 9 created by the NDB Project on Wed May 26 14:22:25 2004 CELL DIMENSIONS FOR DNA INTERCALATION COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DDH071 5'-D(*GP*AP*AP*GP*CP*TP*TP*C)-3', F8-ACTINOMYCIN D P 31 2 1 Y 62.77 62.77 43.03 90.00 90.00 120.00 ------------------------------------------------------------------------------- Page 10 created by the NDB Project on Wed May 26 14:22:25 2004