_block.id DDFB25 loop_ _atom_site.id _atom_site.label_atom_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_seq_id _atom_site.label_alt_id _atom_site.cartn_x _atom_site.cartn_y _atom_site.cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.footnote_id _atom_site.entity_id _atom_site.entity_seq_num 1 O5* C A 1 . 9.364 20.016 22.840 1.00 12.10 . 1 1 2 C5* C A 1 . 9.682 21.104 23.714 1.00 11.61 . 1 1 3 C4* C A 1 . 11.127 21.003 24.143 1.00 11.44 . 1 1 4 O4* C A 1 . 11.265 19.844 24.954 1.00 11.13 . 1 1 5 C3* C A 1 . 12.176 20.888 23.046 1.00 11.47 . 1 1 80 NH2 +A A 4 . 15.781 11.315 11.433 1.00 9.99 1 1 4 81 CH2 +A A 4 . 16.956 10.455 11.332 1.00 10.34 1 1 4 124 C1 MAR A 4 . 15.258 18.419 5.102 1.00 10.77 . 1 . 125 C2 MAR A 4 . 16.402 19.206 5.113 1.00 10.96 . 1 . 126 C3 MAR A 4 . 17.727 18.632 5.102 1.00 11.09 . 1 . 127 C4 MAR A 4 . 17.859 17.170 5.033 1.00 10.77 . 1 . 171 MG MG I 7 . 19.853 14.842 2.776 1.00 22.67 . 2 . 172 O1 HOH S 8 . 18.180 16.807 1.266 1.00 25.55 . 3 . 173 O2 HOH S 9 . 22.268 13.613 3.709 1.00 27.72 . 3 . 174 O3 HOH S 10 . 21.065 16.408 0.800 1.00 30.67 . 3 . _atom_sites.block_id DDFB25 _atom_sites.frac_tran_matrix[1][1] 0.035562 _atom_sites.frac_tran_matrix[1][2] 0.0 _atom_sites.frac_tran_matrix[1][3] 0.0 _atom_sites.frac_tran_matrix[2][1] 0.0 _atom_sites.frac_tran_matrix[2][2] 0.035562 _atom_sites.frac_tran_matrix[2][3] 0.0 _atom_sites.frac_tran_matrix[3][1] 0.0 _atom_sites.frac_tran_matrix[3][2] 0.0 _atom_sites.frac_tran_matrix[3][3] 0.018875 loop_ _atom_sites_footnote.id _atom_sites_footnote.text 1 ; THERE IS A METHYLENE BRIDGE BETWEEN N2 OF NH2-ADENINE AND N3* OF MAR7. ; _cell.block_id DDFB25 _cell.length_a 28.120 _cell.length_b 28.120 _cell.length_c 52.980 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 90.00 loop_ _chem_comp.id _chem_comp.name _chem_comp.mon_nstd_flag _chem_comp.mon_nstd_class _chem_comp.mon_nstd_parent A ADE no . . T THY no . . C CYT no . . G GUA no . . +A ADE-MAR yes 'MAR70 covalently bound to NH2-adenine via CH2 bridge' ADE MAR MAR70 . . . MG MAGNESIUM . . . HOH WATER . . . loop_ _citation.id _citation.title _citation.country _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.year _citation.page_last _citation.journal_coden_ASTM _citation.journal_coden_ISSN primary ; Facile Formation of a Crosslinked Adduct between DNA and the Daunorubicin Derivative MAR70 Mediated by Formaldehyde: Molecular Structure of the MAR70-d(CGTnACG) Covalent Adduct ; US 'Proc.Natl.Acad.Sci.U.S.A.' 88 4845 1991 4849 PNASA6 0027-8424 2 ; Influence of Aglycone Modifications on the Binding of Anthracycline Drugs to DNA: The Molecular Structure of Idarubicin and 4-O-Demethyl-11-Deoxydoxorubicin Complexed to d(CGATCG) ; UK 'Anti-Cancer Drug Des.' 6 137 1991 . ACDDEA 0266-9536 loop_ _citation_author.citation_id _citation_author.name primary 'Gao, Y. -G.' primary 'Liaw, Y. -C.' primary 'Van Der Marel, G. A.' primary 'Van Boom, J. H.' primary 'Wang, A. H. -J.' 2 'Gao, Y. -G.' 2 'Wang, A. H. -J.' _diffrn.block_id DDFB25 _diffrn.ambient_temp 295.0 _diffrn_measurement.block_id DDFB25 _diffrn_measurement.device_type DIFFRACTOMETER _diffrn_measurement.device_specific 'RIGAKU AFC-5R' _diffrn_radiation.block_id DDFB25 _diffrn_radiation.source_type 'ROTATING ANODE' loop_ _entity.id _entity.type _entity.src_method 1 polymer 'SYNTHETIC' 2 non-polymer . 3 water 3 . loop_ _entity_keywords.entity_id _entity_keywords.text 1 'NUCLEIC ACID' 1 'NUCLEIC ACID DRUG COMPLEX' 2 ION 2 MAGNESIUM loop_ _entity_poly.entity_id _entity_poly.nstd_monomer _entity_poly.number_of_monomers _entity_poly.type 1 yes 6 'polydeoxyribonucleotide' loop_ _entity_poly_seq.entity_id _entity_poly_seq.mon_id _entity_poly_seq.num 1 C 1 1 G 2 1 T 3 1 +A 4 1 C 5 1 G 6 _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION' _exptl_crystal_grow.pH 6.0 _exptl_crystal_grow.temp 295.0 loop_ _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name 1 1 'MPD' 2 1 'HCHO' 3 1 'BaCl2' 4 1 'Na Cacodylate' 5 1 'Spermine' 6 2 'MPD' _struct.block_id DDFB25 _struct.title ; 5'-D(*CP*GP*TP*(NH2)AP*CP*G)-3', MAR70 AND HCHO ; _struct.keywords 'DEOXYRIBONUCLEIC ACID' loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 'NUCLEIC ACID DRUG COMPLEX' I 2 'MAGNESIUM ION' S 3 'H2O' _struct_biol.id 1 _struct_biol.details ; Full duplex DNA covalently bound to MAR70 via methylene bridge ; loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry 1 A 1_555 1 I 1_555 1 S 1_555 1 A 8_665 1 I 8_665 1 S 8_665 loop_ _struct_biol_keywords.biol_id _struct_biol_keywords.text 1 'DNA' 1 'DNA DUPLEX' 1 'DNA DRUG COMPLEX' loop_ _struct_conf.id _struct_conf.conf_type_id _struct_conf.beg_label_comp_id _struct_conf.beg_label_asym_id _struct_conf.beg_label_seq_id _struct_conf.end_label_comp_id _struct_conf.end_label_asym_id _struct_conf.end_label_seq_id CHAIN-A HELX-RHO C A 1 G A 6 loop_ _struct_conf_type.id _struct_conf_type.criteria HELX-RHO 'AUTHOR JUDGEMENT' loop_ _struct_conn_type.id _struct_conn_type.criteria hydrog ; N - O distance > 2.5 Angstroms and < 3.5 Angstroms N - O - C angle < 120 degrees ; covale 'AUTHOR JUDGEMENT' loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.ptnr2_symmetry _struct_conn.details 1 hydrog C A 1 O2 1_555 G A 6 N2 8_665 WATSON-CRICK 2 hydrog C A 1 N3 1_555 G A 6 N1 8_665 WATSON-CRICK 3 hydrog C A 1 N4 1_555 G A 6 O6 8_665 WATSON-CRICK 4 hydrog G A 2 N2 1_555 C A 5 O2 8_665 WATSON-CRICK 5 hydrog G A 2 N1 1_555 C A 5 N3 8_665 WATSON-CRICK 6 hydrog G A 2 O6 1_555 C A 5 N4 8_665 WATSON-CRICK 7 hydrog T A 3 N3 1_555 +A A 4 N1 8_665 WATSON-CRICK 8 hydrog T A 3 O4 1_555 +A A 4 N6 8_665 WATSON-CRICK 9 hydrog +A A 4 N1 1_555 T A 3 N3 8_665 WATSON-CRICK 10 hydrog +A A 4 N6 1_555 T A 3 O4 8_665 WATSON-CRICK 11 hydrog C A 5 O2 1_555 G A 2 N2 8_665 WATSON-CRICK 12 hydrog C A 5 N3 1_555 G A 2 N1 8_665 WATSON-CRICK 13 hydrog C A 5 N4 1_555 G A 2 O6 8_665 WATSON-CRICK 14 hydrog G A 6 N2 1_555 C A 1 O2 8_665 WATSON-CRICK 15 hydrog G A 6 N1 1_555 C A 1 N3 8_665 WATSON-CRICK 16 hydrog G A 6 O6 1_555 C B 1 N4 8_665 WATSON-CRICK 17 covale +A A 4 C2 1_555 +A A 4 N2 1_555 'MODIFIER LINK' 18 covale +A A 4 N2 1_555 +A A 4 CH2 1_555 'MODIFIER LINK' 19 covale +A A 4 CH2 1_555 MAR A . N3* 1_555 'MODIFIER LINK' _symmetry.block_id DDFB25 _symmetry.space_group_name_H-M 'P 41 21 2'