CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- BDD001 5'-D(*CP*GP*CP*(HYD)AP*AP*AP*TP*TP*TP*GP*CP*G)- P 21 21 21 Y 3', 2'-(4-ETHOXYPHENYL)-5-(4-METHYL-1- PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE 25.76 41.08 64.31 90.00 90.00 90.00 BDD002 5'-D(*CP*CP*AP*GP*TP*AP*CP*TP*GP*G)-3', IMIDAZOLE- C 2 Y PYRROLE-HYDROXYPYRROLE POLYAMIDE 60.44 30.51 42.76 90.00 120.47 90.00 BDD003 5'-D(*CP*CP*AP*GP*TP*AP*CP*TP*GP*G)-3', IMIDAZOLE- C 2 Y PYRROLE POLYAMIDE 60.66 30.20 43.46 90.00 123.59 90.00 DD0002 5'-D(*GP*GP*CP*CP*AP*AP*TP*TP*GP*G)-3', DAPI P 21 21 21 Y 25.62 36.56 52.96 90.00 90.00 90.00 DD0003 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 24.56 33.85 61.15 90.00 90.00 90.00 DD0004 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 24.91 34.15 61.30 90.00 90.00 90.00 DD0005 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 25.37 40.48 66.08 90.00 90.00 90.00 DD0006 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 25.38 40.71 66.24 90.00 90.00 90.00 DD0007 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3' P 21 21 21 Y 24.16 38.62 63.86 90.00 90.00 90.00 DD0008 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 24.49 38.84 63.52 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 1 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DD0009 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 24.58 38.79 63.10 90.00 90.00 90.00 DD0013 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 25.46 39.96 65.66 90.00 90.00 90.00 DD0014 5'-D(*CP*GP*(BRO)CP*AP*TP*AP*TP*TP*TP*GP*CP*G)- P 21 21 21 Y 3', 5'-D(*CP*GP*CP*AP*AP*AP*TP*AP*TP*GP*CP*G)-3', TRI-BENZIMIDAZOLE 25.50 40.42 65.55 90.00 90.00 90.00 DD0016 5'-D(*CP*GP*TP*AP*TP*AP*TP*AP*CP*G)-3', NETROPSIN P 21 21 21 Y 25.18 39.11 53.47 90.00 90.00 90.00 DD0021 5'-D(*CP*CP*AP*GP*AP*TP*CP*TP*GP*G)-3', IMIDAZOLE- P 21 21 21 Y PYRROLE POLYAMIDE 34.49 38.59 47.11 90.00 90.00 90.00 DD0024 5'-D(*CP*CP*IP*IP*CP*IP*CP*CP*IP*I)-3', NETROPSIN C 2 Y 62.40 24.47 36.31 90.00 110.09 90.00 DD0025 D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BIS- P 21 21 21 Y PHENYL-FURAN DERIVATIVE 25.70 40.73 66.38 90.00 90.00 90.00 DD0027 5'-D(*(BRO)CP*CP*TP*AP*GP*G)-3', TETRA[N-METHYL- P 41 Y PYRIDYL] PORPHYRIN-NICKEL 32.21 32.21 62.26 90.00 90.00 90.00 DD0034 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BIS- P 21 21 21 Y PHENYL FURAN DERIVATIVE 24.86 40.71 66.44 90.00 90.00 90.00 DD0035 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BIS- P 21 21 21 Y PHENYL FURAN DERIVATIVE 25.57 40.24 65.57 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 2 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- DD0036 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BENZIMIDAZOLE DERIVATIVE 25.15 39.94 65.65 90.00 90.00 90.00 DD0042 5'-D(*GP*GP*CP*CP*AP*AP*TP*TP*GP*G)-3', P 21 21 21 Y DISTAMYCIN A 25.29 36.44 53.05 90.00 90.00 90.00 DD0043 5'-D(*IP*TP*IP*TP*AP*CP*AP*C)-3', DISTAMYCIN A C 2 Y 33.26 25.05 28.30 90.00 124.23 90.00 DD0046 5'-D(*GP*GP*CP*CP*AP*AP*TP*TP*GP*G)-3', P 21 21 21 Y DISTAMYCIN A 26.11 40.93 53.14 90.00 90.00 90.00 DD0052 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y carbonimidic dihydrazide derivative 24.10 39.82 65.62 90.00 90.00 90.00 GDH060 5'-D(*GP*TP*AP*TP*AP*TP*AP*C)-3', DISTAMYCIN A P 21 Y 29.55 42.18 43.38 90.00 96.56 90.00 GDHB25 5'-D(*IP*CP*IP*CP*IP*CP*IP*C)-3', DISTAMYCIN P 41 2 2 Y 27.93 27.93 57.67 90.00 90.00 90.00 GDJ046 5'-D(*CP*GP*CP*AP*AP*TP*TP*GP*CP*G)-3', NETROPSIN P 21 21 21 Y 24.84 39.80 54.08 90.00 90.00 90.00 GDJ054 5'-D(*CP*AP*TP*GP*GP*CP*CP*AP*TP*G)-3', P 21 21 21 Y DIIMIDAZOLE LEXITROPSIN 36.65 42.64 34.68 90.00 90.00 90.00 GDJ057 5'-D(*CP*CP*AP*GP*GP*(BR)CP*CP*TP*GP*G)-3' P 21 21 21 Y 34.40 38.96 44.42 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 3 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- GDJ059 5'-D(*CP*CP*CP*CP*CP*IP*IP*IP*IP*I)-3', NETROPSIN P 1 Y 32.56 32.59 37.64 86.30 84.50 68.58 GDJB29 5'-D(*CP*CP*AP*AP*CP*GP*TP*TP*GP*G)-3', P 32 2 1 Y ANTHRAMYCIN 23.95 23.95 88.89 90.00 90.00 120.00 GDJB55 5'-D(*CP*(BRO)CP*CP*CP*CP*IP*IP*IP*IP*I)-3', P 61 Y NETROPSIN 32.13 32.13 143.92 90.00 90.00 120.00 GDJB58 5'-D(*CP*CP*CP*(BRO)CP*CP*IP*IP*IP*IP*I)-3', P 1 Y NETROPSIN 32.66 32.77 37.71 86.01 84.37 68.90 GDL001 5'-D(*CP*GP*CP*GP*AP*TP*AP*TP*CP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN, CONFORMATION 1 25.48 41.26 66.88 90.00 90.00 90.00 GDL002 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258 25.23 40.58 66.08 90.00 90.00 90.00 GDL003 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y DISTAMYCIN 25.20 41.07 64.65 90.00 90.00 90.00 GDL004 5'-D(*CP*GP*CP*GP*AP*TP*AP*TP*CP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN, CONFORMATION 2 25.48 41.26 66.88 90.00 90.00 90.00 GDL006 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258 25.04 40.33 65.85 90.00 90.00 90.00 GDL007 5'-D(*CP*GP*CP*GP*AP*TP*AP*TP*CP*GP*CP*G)-3', P 21 21 21 n.a. HOECHST 33258 25.59 40.56 67.10 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 4 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- GDL008 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 4'- P 21 21 21 Y 6-DIAMIDINE-2-PHENYL INDOLE 25.35 40.71 66.53 90.00 90.00 90.00 GDL009 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y BERENIL 24.51 39.98 66.23 90.00 90.00 90.00 GDL010 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258, 0 C, PIPERAZINE UP 23.95 38.99 65.18 90.00 90.00 90.00 GDL011 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258, 0 C, PIPERAZINE DOWN 23.95 38.99 65.18 90.00 90.00 90.00 GDL012 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258,-25 C, PIPERAZINE DOWN 23.89 38.52 66.34 90.00 90.00 90.00 GDL013 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258,-100 C, PIPERAZINE DOWN 23.93 39.05 65.15 90.00 90.00 90.00 GDL014 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN 25.65 42.03 65.33 90.00 90.00 90.00 GDL015 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y PENTAMIDINE 24.37 40.00 66.07 90.00 90.00 90.00 GDL016 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y BERENIL 24.64 40.61 65.07 90.00 90.00 90.00 GDL018 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN 25.06 40.78 65.59 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 5 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- GDL021 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33342 25.69 41.06 66.42 90.00 90.00 90.00 GDL022 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258 25.23 40.58 66.08 90.00 90.00 90.00 GDL023 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y PROPAMIDINE 25.00 40.88 67.28 90.00 90.00 90.00 GDL026 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258 25.50 41.40 65.30 90.00 90.00 90.00 GDL027 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y GAMMA-OXAPENTAMIDINE 24.69 40.33 66.47 90.00 90.00 90.00 GDL028 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y HOECHST 33258 25.27 41.32 65.11 90.00 90.00 90.00 GDL030 5'-D(*CP*GP*CP*GP*TP*TP*AP*AP*CP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN 25.49 40.87 67.02 90.00 90.00 90.00 GDL032 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y PROPAMIDINE 24.78 41.16 65.51 90.00 90.00 90.00 GDL033 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 5- P 21 21 21 Y (2-IMIDAZOLINYL)-2[2-(4-HYDROXYPHENYL)-5- BENZIMIDAZOLYL] BENZIMIDAZOLE 24.59 40.44 65.76 90.00 90.00 90.00 GDL036 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2,5- P 21 21 21 Y BIS(4-GUANYLPHENYL)FURAN 25.28 40.69 66.73 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 6 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- GDL037 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y MONOIMIDAZOLE LEXITROPSIN (ORIENTATION 1) 24.03 39.26 66.30 90.00 90.00 90.00 GDL038 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y MONOIMIDAZOLE LEXITROPSIN (ORIENTATION 2) 24.03 39.26 66.30 90.00 90.00 90.00 GDL039 5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3', P 21 21 21 Y TRIBIZ 24.70 40.82 64.90 90.00 90.00 90.00 GDL044 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2,5- P 21 21 21 Y BIS{[4-(N-ISOPROPYL)AMIDINO] PHENYL}FURAN 24.60 40.07 65.45 90.00 90.00 90.00 GDL045 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2,5- P 21 21 21 Y BIS{[4-(N-CYCLOPROPYLAMIDINO) PHENYL]}FURAN 25.43 40.66 66.13 90.00 90.00 90.00 GDL047 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y META-OH(N) HOECHST, 'HYDROXYL IN' CONFORMATION 24.62 40.35 66.23 90.00 90.00 90.00 GDL048 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y META-OH(N) HOECHST, 'HYDROXYL OUT' CONFORMATION 24.62 40.35 66.23 90.00 90.00 90.00 GDL052 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BIS- P 21 21 21 Y AMIDINIUM DERIVATIVE OF HOECHST 33258 25.75 40.56 66.26 90.00 90.00 90.00 GDL053 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', P 21 21 21 Y SN7167 COMPLEX 24.56 40.15 65.68 90.00 90.00 90.00 GDL056 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', 2,5- P 21 21 21 Y BIS{[4-(N-ETHYLAMIDINO)] PHENYL}FURAN 24.24 39.94 65.88 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 7 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- GDLB05 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(BR)CP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN 24.27 39.62 63.57 90.00 90.00 90.00 GDLB17 5'-D(*CP*GP*CP*(C2H5)GP*AP*AP*TP*TP*CP*GP*CP*G)- P 21 21 21 Y 3', NETROPSIN 25.46 41.13 67.08 90.00 90.00 90.00 GDLB19 5'-D(*CP*GP*CP*(C2H5)GP*AP*AP*TP*TP*CP*GP*CP*G)- P 21 21 21 Y 3', HOECHST 33258 25.64 41.31 66.99 90.00 90.00 90.00 GDLB20 5'-D(*CP*GP*CP*(C2H5)GP*AP*AP*TP*TP*CP*GP*CP*G)- P 21 21 21 Y 3', HOECHST 33342 25.71 41.32 67.08 90.00 90.00 90.00 GDLB24 5'-D(*CP*GP*CP*(C2H5)GP*AP*AP*TP*TP*CP*GP*CP*G)- P 21 21 21 Y 3', SN6999 28.48 36.11 69.60 90.00 90.00 90.00 GDLB31 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(BR)CP*GP*CP*G)-3', P 21 21 21 Y NETROPSIN, RE-REFINEMENT 24.27 39.62 63.57 90.00 90.00 90.00 GDLB41 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CH3)CP*GP*CP*G)- P 21 21 21 Y 3', DISTAMYCIN A 24.92 40.14 66.31 90.00 90.00 90.00 GDLB42 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CH3)CP*GP*CP*G)- P 21 21 21 Y 3', BERENIL 24.74 40.19 65.32 90.00 90.00 90.00 GDLB43 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*(CH3)CP*GP*CP*G)- P 21 21 21 Y 3', HOECHST 3325 25.03 40.37 64.95 90.00 90.00 90.00 GDLB49 5'-D(*IP*CP*AP*TP*AP*TP*IP*C)-3', DISTAMYCIN A, C 2 Y MONOCLINIC FORM 33.38 25.33 28.11 90.00 120.45 90.00 ------------------------------------------------------------------------------- Page 8 created by the NDB Project on Wed May 26 14:22:27 2004 CELL DIMENSIONS FOR DNA GROOVE BINDER COMPLEXES ------------------------------------------------------------------------------- NDB ID Descriptor/a b c Alpha Beta Gamma SpcGrp Coord ------------------------------------------------------------------------------- GDLB50 5'-D(*IP*CP*AP*TP*AP*TP*IP*C)-3', DISTAMYCIN A, P 41 2 2 Y TETRAGONAL FORM 27.86 27.86 58.62 90.00 90.00 90.00 GDLB51 5'-D(*IP*CP*IP*TP*AP*CP*IP*C)-3', DISTAMYCIN A P 41 2 2 Y 28.03 28.03 58.04 90.00 90.00 90.00 ------------------------------------------------------------------------------- Page 9 created by the NDB Project on Wed May 26 14:22:27 2004