data_DRBB16 # _entry.id DRBB16 # _audit.revision_id 1 _audit.creation_date 2001-10-03 _audit.update_record ; This preliminary mmCIF data file was originally created by the Nucleic Acid Database Project and is being released as part of the RCSB PDB data uniformity project. This data file is provided for test purposes. This file is not the author approved archival version of this entry which can be obtained in PDB format from ftp://ftp.rcsb.org or one of the PDB ftp mirror sites. ; # loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_mm.dic 2.0.03 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic cif_pdbx.dic 0.8.07 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic # _database.entry_id DRBB16 _database.code_CSD ACCYGB10 # loop_ _database_2.database_id _database_2.database_code NDB DRBB16 RCSB DRBB16 # loop_ _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.replaces _database_PDB_rev.mod_type 1 1988-08-18 1988-08-18 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Reddy, B.S.' 'Seshadri, T.P.' 'Sakore, T.D.' 'Sobell, H.M.' # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher primary ;Visualization of Drug-Nucleic Acid Interactions at Atomic Resolution: V. Structure of Two Aminoacridine-Dinucleoside Monophosphate Crystalline Complexes, Proflavine-5-Iodocytidylyl (3'-5') Guanosine and Acridine Orange-5-Iodocytidylyl (3'-5') Guanosine ; J.Mol.Biol. 135 787 812 1979 JMOBAK UK 0022-2836 0070 ? 1 ;Studies of Mutagen-Nucleic Acid Intercalative Binding: Structures of Proflavine: 5-Iodocytidylyl (3'-5') Guanosine and Acridine Orange: 5-Iodocytidylyl (3'-5') Guanosine Crystalline Complexes ; ;Presented at the Aca Meeting Michigan State University East Lansing, Michigan, August 7-12, 1977 ; ? ? ? ? ? ? ? ? ? # loop_ _citation_author.citation_id _citation_author.name primary 'Reddy, B.S.' primary 'Seshadri, T.P.' primary 'Sakore, T.D.' primary 'Sobell, H.M.' 1 'Seshadri, T.P.' 1 'Sakore, T.D.' 1 'Sobell, H.M.' # _cell.entry_id DRBB16 _cell.length_a 32.140 _cell.length_b 22.230 _cell.length_c 18.420 _cell.angle_alpha 90.00 _cell.angle_beta 123.30 _cell.angle_gamma 90.00 _cell.Z_PDB 8 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRBB16 _symmetry.space_group_name_H-M 'C 1 2 1' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer syn ;RNA (5'-R(*(I)CP*G)-3') ; 605.434 2 ? 2 non-polymer syn PROFLAVINE 210.258 2 ? 3 non-polymer syn 'IODO GROUP' 126.905 2 ? 4 water nat water 18.015 15 ? 5 non-polymer syn METHANOL 32.042 1 ? # _entity_poly.entity_id 1 _entity_poly.type polyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 +C 1 2 G # loop_ _chem_comp.id _chem_comp.type _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_synonyms _chem_comp.formula _chem_comp.formula_weight +C 'RNA linking' y 'CYTIDINE-5'-MONOPHOSPHATE' ? 'C9 H14 N3 O8 P1' 323.199 G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 PF non-polymer . PROFLAVINE ? 'C13 H12 N3 1+' 210.258 IDO non-polymer . 'IODO GROUP' ? I1 126.905 HOH non-polymer . WATER ? 'H2 O1' 18.015 MOH non-polymer . METHANOL ? 'C1 H4 O1' 32.042 # _exptl.entry_id DRBB16 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_percent_sol ? _exptl_crystal.density_Matthews ? _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH ? _exptl_crystal_grow.pdbx_details ? _exptl_crystal_grow.pdbx_pH_range ? # loop_ _exptl_crystal_grow_comp.crystal_id _exptl_crystal_grow_comp.id _exptl_crystal_grow_comp.sol_id _exptl_crystal_grow_comp.name _exptl_crystal_grow_comp.volume _exptl_crystal_grow_comp.conc _exptl_crystal_grow_comp.details 1 1 1 WATER 1 2 3 1 2 1 METHANOL 4 5 6 1 3 1 MPD 7 8 9 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details 'ROOM TEMPERATURE' _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'PICKER FACS-1' _diffrn_detector.pdbx_collection_date ? _diffrn_detector.details ? # _diffrn_radiation.diffrn_id 1 _diffrn_radiation.wavelength_id 1 _diffrn_radiation.pdbx_monochromatic_or_laue_m_l M _diffrn_radiation.monochromator ? _diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' # _diffrn_radiation_wavelength.id 1 _diffrn_radiation_wavelength.wavelength ? # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id DRBB16 _reflns.observed_criterion_sigma_I 1.500 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 1.300 _reflns.number_obs 1045 _reflns.number_all 2850 _reflns.percent_possible_obs ? _reflns.pdbx_Rmerge_I_obs ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.B_iso_Wilson_estimate ? _reflns.pdbx_redundancy ? _reflns.R_free_details ? # _computing.entry_id DRBB16 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'BLOCK DIAGONAL LEAST SQUARES' # loop_ _refine.entry_id _refine.ls_number_reflns_obs _refine.ls_number_reflns_all _refine.pdbx_ls_sigma_I _refine.pdbx_ls_sigma_F _refine.pdbx_data_cutoff_high_absF _refine.pdbx_data_cutoff_low_absF _refine.pdbx_data_cutoff_high_rms_absF _refine.ls_d_res_low _refine.ls_d_res_high _refine.ls_percent_reflns_obs _refine.ls_R_factor_obs _refine.ls_R_factor_all _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free _refine.ls_R_factor_R_free_error _refine.ls_R_factor_R_free_error_details _refine.ls_percent_reflns_R_free _refine.ls_number_reflns_R_free _refine.ls_number_parameters _refine.ls_number_restraints _refine.occupancy_min _refine.occupancy_max _refine.B_iso_mean _refine.aniso_B[1][1] _refine.aniso_B[2][2] _refine.aniso_B[3][3] _refine.aniso_B[1][2] _refine.aniso_B[1][3] _refine.aniso_B[2][3] _refine.solvent_model_details _refine.solvent_model_param_ksol _refine.solvent_model_param_bsol _refine.pdbx_ls_cross_valid_method _refine.details _refine.pdbx_starting_model _refine.pdbx_method_to_determine_struct _refine.pdbx_isotropic_thermal_model _refine.pdbx_stereochemistry_target_values _refine.pdbx_stereochem_target_val_spec_case _refine.pdbx_R_Free_selection_details _refine.pdbx_overall_ESU_R_Free _refine.ls_redundancy_reflns_obs _refine.correlation_coeff_Fo_to_Fc _refine.correlation_coeff_Fo_to_Fc_free _refine.overall_SU_R_Cruickshank_DPI _refine.overall_SU_R_free _refine.overall_SU_ML _refine.overall_SU_B DRBB16 1045 ? 1.500 ? ? ? ? ? 1.300 ? 0.2020000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB16 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB16 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 80 _refine_hist.pdbx_number_atoms_ligand 34 _refine_hist.number_atoms_solvent 17 _refine_hist.number_atoms_total 131 _refine_hist.d_res_high 1.300 _refine_hist.d_res_low . # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number o_bond_d ? ? ? ? o_bond_d_na ? ? ? ? o_bond_d_prot ? ? ? ? o_angle_d ? ? ? ? o_angle_d_na ? ? ? ? o_angle_d_prot ? ? ? ? o_angle_deg ? ? ? ? o_angle_deg_na ? ? ? ? o_angle_deg_prot ? ? ? ? o_dihedral_angle_d ? ? ? ? o_dihedral_angle_d_na ? ? ? ? o_dihedral_angle_d_prot ? ? ? ? o_improper_angle_d ? ? ? ? o_improper_angle_d_na ? ? ? ? o_improper_angle_d_prot ? ? ? ? o_mcbond_it ? ? ? ? o_mcangle_it ? ? ? ? o_scbond_it ? ? ? ? o_scangle_it ? ? ? ? # _struct.entry_id DRBB16 _struct.title ;VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION: V. STRUCTURE OF TWO AMINOACRIDINE-DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEXES, PROFLAVINE-5-IODOCYTIDYLYL (3'-5') GUANOSINE AND ACRIDINE ORANGE-5-IODOCYTIDYLYL (3'-5') GUANOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRBB16 _struct_keywords.pdbx_keywords RNA _struct_keywords.text 'RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG, MODIFIED' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 1 ? C N 2 ? D N 2 ? E N 3 ? F N 3 ? G N 4 ? H N 5 ? # _struct_biol.id 1 _struct_biol.pdbx_parent_biol_id ? _struct_biol.details ? # loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details _struct_biol_gen.pdbx_full_symmetry_operation 1 A 1_555 ? x,y,z 1 B 1_555 ? x,y,z 1 C 1_555 ? x,y,z 1 D 1_555 ? x,y,z 1 E 1_555 ? x,y,z 1 F 1_555 ? x,y,z 1 G 1_555 ? x,y,z 1 H 1_555 ? x,y,z # loop_ _struct_conn.id _struct_conn.conn_type_id _struct_conn.pdbx_PDB_id _struct_conn.ptnr1_label_asym_id _struct_conn.ptnr1_label_comp_id _struct_conn.ptnr1_label_seq_id _struct_conn.ptnr1_label_atom_id _struct_conn.pdbx_ptnr1_label_alt_id _struct_conn.pdbx_ptnr1_PDB_ins_code _struct_conn.pdbx_ptnr1_standard_comp_id _struct_conn.ptnr1_symmetry _struct_conn.ptnr2_label_asym_id _struct_conn.ptnr2_label_comp_id _struct_conn.ptnr2_label_seq_id _struct_conn.ptnr2_label_atom_id _struct_conn.pdbx_ptnr2_label_alt_id _struct_conn.pdbx_ptnr2_PDB_ins_code _struct_conn.ptnr1_auth_asym_id _struct_conn.ptnr1_auth_comp_id _struct_conn.ptnr1_auth_seq_id _struct_conn.ptnr2_auth_asym_id _struct_conn.ptnr2_auth_comp_id _struct_conn.ptnr2_auth_seq_id _struct_conn.ptnr2_symmetry _struct_conn.pdbx_ptnr3_label_atom_id _struct_conn.pdbx_ptnr3_label_seq_id _struct_conn.pdbx_ptnr3_label_comp_id _struct_conn.pdbx_ptnr3_label_asym_id _struct_conn.pdbx_ptnr3_label_alt_id _struct_conn.pdbx_ptnr3_PDB_ins_code _struct_conn.details covale1 covale ? E IDO . I ? ? ? 1_555 A +C 1 C5 ? ? A IDO 1 A +C 1 1_555 ? ? ? ? ? ? ? covale2 covale ? F IDO . I ? ? ? 1_555 B +C 1 C5 ? ? B IDO 3 B +C 3 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A +C 1 O2 ? ? ? 1_555 B G 2 N2 ? ? A +C 1 B G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A +C 1 N3 ? ? ? 1_555 B G 2 N1 ? ? A +C 1 B G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A +C 1 N4 ? ? ? 1_555 B G 2 O6 ? ? A +C 1 B G 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A G 2 N2 ? ? ? 1_555 B +C 1 O2 ? ? A G 2 B +C 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A G 2 N1 ? ? ? 1_555 B +C 1 N3 ? ? A G 2 B +C 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? A G 2 O6 ? ? ? 1_555 B +C 1 N4 ? ? A G 2 B +C 3 1_555 ? ? ? ? ? ? WATSON-CRICK covale_base1 covale_base ? E IDO . I ? ? ? 1_555 A +C 1 C5 ? ? A IDO 1 A +C 1 1_555 ? ? ? ? ? ? ? covale_base2 covale_base ? F IDO . I ? ? ? 1_555 B +C 1 C5 ? ? B IDO 3 B +C 3 1_555 ? ? ? ? ? ? ? modres1 modres ? A +C 1 ? ? ? C 1_555 ? ? ? ? ? ? A +C 1 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH I' modres2 modres ? B +C 1 ? ? ? C 1_555 ? ? ? ? ? ? B +C 3 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH I' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference covale ? ? hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? covale_base ? ? modres ? ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DRBB16 _database_PDB_matrix.origx[1][1] 1.000000 _database_PDB_matrix.origx[1][2] 0.000000 _database_PDB_matrix.origx[1][3] 0.000000 _database_PDB_matrix.origx[2][1] 0.000000 _database_PDB_matrix.origx[2][2] 1.000000 _database_PDB_matrix.origx[2][3] 0.000000 _database_PDB_matrix.origx[3][1] 0.000000 _database_PDB_matrix.origx[3][2] 0.000000 _database_PDB_matrix.origx[3][3] 1.000000 _database_PDB_matrix.origx_vector[1] 0.00000 _database_PDB_matrix.origx_vector[2] 0.00000 _database_PDB_matrix.origx_vector[3] 0.00000 # _atom_sites.entry_id DRBB16 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.031114 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.020438 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.044984 _atom_sites.fract_transf_matrix[2][3] 0.000000 _atom_sites.fract_transf_matrix[3][1] 0.000000 _atom_sites.fract_transf_matrix[3][2] 0.000000 _atom_sites.fract_transf_matrix[3][3] 0.064954 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _atom_sites_alt.id . _atom_sites_alt.details ? # loop_ _atom_type.symbol O C N P I # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _atom_site.auth_seq_id _atom_site.auth_comp_id _atom_site.auth_asym_id _atom_site.auth_atom_id _atom_site.pdbx_PDB_model_num ATOM 1 O O5* . +C A 1 1 ? 7.549 5.095 -0.890 1.00 23.50 ? ? ? ? ? 1 +C A O5* 1 ATOM 2 C C5* . +C A 1 1 ? 8.751 5.686 -1.496 1.00 16.20 ? ? ? ? ? 1 +C A C5* 1 ATOM 3 C C4* . +C A 1 1 ? 8.512 7.076 -2.052 1.00 16.10 ? ? ? ? ? 1 +C A C4* 1 ATOM 4 O O4* . +C A 1 1 ? 7.113 7.336 -1.992 1.00 11.50 ? ? ? ? ? 1 +C A O4* 1 ATOM 5 C C3* . +C A 1 1 ? 9.159 7.965 -1.128 1.00 15.50 ? ? ? ? ? 1 +C A C3* 1 ATOM 6 O O3* . +C A 1 1 ? 10.403 8.298 -1.838 1.00 10.00 ? ? ? ? ? 1 +C A O3* 1 ATOM 7 C C2* . +C A 1 1 ? 8.273 9.208 -1.112 1.00 9.10 ? ? ? ? ? 1 +C A C2* 1 ATOM 8 O O2* . +C A 1 1 ? 8.597 10.003 -2.352 1.00 8.20 ? ? ? ? ? 1 +C A O2* 1 ATOM 9 C C1* . +C A 1 1 ? 6.953 8.596 -1.342 1.00 6.50 ? ? ? ? ? 1 +C A C1* 1 ATOM 10 N N1 . +C A 1 1 ? 6.265 8.632 -0.026 1.00 11.80 ? ? ? ? ? 1 +C A N1 1 ATOM 11 C C2 . +C A 1 1 ? 5.746 9.763 0.496 1.00 8.90 ? ? ? ? ? 1 +C A C2 1 ATOM 12 O O2 . +C A 1 1 ? 5.920 10.837 -0.043 1.00 2.80 ? ? ? ? ? 1 +C A O2 1 ATOM 13 N N3 . +C A 1 1 ? 4.998 9.708 1.633 1.00 1.10 ? ? ? ? ? 1 +C A N3 1 ATOM 14 C C4 . +C A 1 1 ? 4.709 8.521 2.206 1.00 7.70 ? ? ? ? ? 1 +C A C4 1 ATOM 15 N N4 . +C A 1 1 ? 3.936 8.447 3.250 1.00 9.50 ? ? ? ? ? 1 +C A N4 1 ATOM 16 C C5 . +C A 1 1 ? 5.186 7.374 1.617 1.00 8.10 ? ? ? ? ? 1 +C A C5 1 ATOM 17 C C6 . +C A 1 1 ? 5.916 7.485 0.505 1.00 1.70 ? ? ? ? ? 1 +C A C6 1 ATOM 18 P P . G A 1 2 ? 11.555 8.243 -0.941 1.00 11.20 ? ? ? ? ? 2 G A P 1 ATOM 19 O O1P . G A 1 2 ? 12.880 8.123 -1.710 1.00 8.70 ? ? ? ? ? 2 G A O1P 1 ATOM 20 O O2P . G A 1 2 ? 11.031 7.040 -0.128 1.00 16.20 ? ? ? ? ? 2 G A O2P 1 ATOM 21 O O5* . G A 1 2 ? 11.227 9.430 0.034 1.00 22.20 ? ? ? ? ? 2 G A O5* 1 ATOM 22 C C5* . G A 1 2 ? 10.926 10.902 -0.257 1.00 16.00 ? ? ? ? ? 2 G A C5* 1 ATOM 23 C C4* . G A 1 2 ? 12.125 11.902 -0.385 1.00 7.40 ? ? ? ? ? 2 G A C4* 1 ATOM 24 O O4* . G A 1 2 ? 11.991 12.687 0.905 1.00 20.00 ? ? ? ? ? 2 G A O4* 1 ATOM 25 C C3* . G A 1 2 ? 13.218 10.884 -0.214 1.00 10.90 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* . G A 1 2 ? 14.095 10.930 -1.412 1.00 20.60 ? ? ? ? ? 2 G A O3* 1 ATOM 27 C C2* . G A 1 2 ? 14.055 11.464 0.924 1.00 17.60 ? ? ? ? ? 2 G A C2* 1 ATOM 28 O O2* . G A 1 2 ? 15.241 12.273 0.513 1.00 23.50 ? ? ? ? ? 2 G A O2* 1 ATOM 29 C C1* . G A 1 2 ? 13.089 12.411 1.710 1.00 6.80 ? ? ? ? ? 2 G A C1* 1 ATOM 30 N N9 . G A 1 2 ? 12.443 11.513 2.566 1.00 19.20 ? ? ? ? ? 2 G A N9 1 ATOM 31 C C8 . G A 1 2 ? 12.544 10.188 2.550 1.00 14.40 ? ? ? ? ? 2 G A C8 1 ATOM 32 N N7 . G A 1 2 ? 11.882 9.632 3.592 1.00 15.30 ? ? ? ? ? 2 G A N7 1 ATOM 33 C C5 . G A 1 2 ? 11.404 10.662 4.251 1.00 1.50 ? ? ? ? ? 2 G A C5 1 ATOM 34 C C6 . G A 1 2 ? 10.617 10.653 5.448 1.00 6.90 ? ? ? ? ? 2 G A C6 1 ATOM 35 O O6 . G A 1 2 ? 10.317 9.597 6.038 1.00 19.40 ? ? ? ? ? 2 G A O6 1 ATOM 36 N N1 . G A 1 2 ? 10.274 11.902 5.833 1.00 10.20 ? ? ? ? ? 2 G A N1 1 ATOM 37 C C2 . G A 1 2 ? 10.606 12.996 5.191 1.00 12.00 ? ? ? ? ? 2 G A C2 1 ATOM 38 N N2 . G A 1 2 ? 10.142 14.163 5.629 1.00 11.40 ? ? ? ? ? 2 G A N2 1 ATOM 39 N N3 . G A 1 2 ? 11.354 13.042 4.054 1.00 4.90 ? ? ? ? ? 2 G A N3 1 ATOM 40 C C4 . G A 1 2 ? 11.701 11.829 3.661 1.00 0.80 ? ? ? ? ? 2 G A C4 1 ATOM 41 O O5* . +C B 1 1 ? 4.909 13.912 12.915 1.00 8.00 ? ? ? ? ? 3 +C B O5* 1 ATOM 42 C C5* . +C B 1 1 ? 5.002 15.321 13.043 1.00 16.30 ? ? ? ? ? 3 +C B C5* 1 ATOM 43 C C4* . +C B 1 1 ? 6.125 15.839 12.146 1.00 8.40 ? ? ? ? ? 3 +C B C4* 1 ATOM 44 O O4* . +C B 1 1 ? 7.221 14.894 11.975 1.00 11.40 ? ? ? ? ? 3 +C B O4* 1 ATOM 45 C C3* . +C B 1 1 ? 5.540 15.932 10.863 1.00 9.10 ? ? ? ? ? 3 +C B C3* 1 ATOM 46 O O3* . +C B 1 1 ? 4.696 17.044 10.520 1.00 5.60 ? ? ? ? ? 3 +C B O3* 1 ATOM 47 C C2* . +C B 1 1 ? 6.662 15.839 9.836 1.00 22.10 ? ? ? ? ? 3 +C B C2* 1 ATOM 48 O O2* . +C B 1 1 ? 7.299 17.006 9.545 1.00 17.90 ? ? ? ? ? 3 +C B O2* 1 ATOM 49 C C1* . +C B 1 1 ? 7.598 14.932 10.520 1.00 5.50 ? ? ? ? ? 3 +C B C1* 1 ATOM 50 N N1 . +C B 1 1 ? 7.656 13.698 9.819 1.00 11.30 ? ? ? ? ? 3 +C B N1 1 ATOM 51 C C2 . +C B 1 1 ? 8.375 13.505 8.725 1.00 20.10 ? ? ? ? ? 3 +C B C2 1 ATOM 52 O O2 . +C B 1 1 ? 8.769 14.487 8.126 1.00 13.30 ? ? ? ? ? 3 +C B O2 1 ATOM 53 N N3 . +C B 1 1 ? 8.538 12.264 8.203 1.00 5.30 ? ? ? ? ? 3 +C B N3 1 ATOM 54 C C4 . +C B 1 1 ? 7.884 11.208 8.792 1.00 8.70 ? ? ? ? ? 3 +C B C4 1 ATOM 55 N N4 . +C B 1 1 ? 8.115 9.995 8.304 1.00 17.70 ? ? ? ? ? 3 +C B N4 1 ATOM 56 C C5 . +C B 1 1 ? 7.103 11.411 9.981 1.00 5.60 ? ? ? ? ? 3 +C B C5 1 ATOM 57 C C6 . +C B 1 1 ? 6.991 12.680 10.426 1.00 10.10 ? ? ? ? ? 3 +C B C6 1 ATOM 58 P P . G B 1 2 ? 3.383 16.801 9.665 1.00 10.70 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? 2.502 18.044 9.921 1.00 18.60 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? 2.779 15.376 9.699 1.00 17.10 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? 3.886 16.877 8.083 1.00 12.10 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? 4.987 17.895 7.630 1.00 9.90 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 4.793 18.200 6.158 1.00 13.10 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 5.032 17.015 5.388 1.00 13.40 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 3.333 18.609 6.072 1.00 15.60 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 3.336 19.978 5.593 1.00 23.00 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 2.756 17.822 4.910 1.00 13.50 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 1 2 ? 2.572 18.711 3.830 1.00 23.50 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 1 2 ? 3.842 16.766 4.617 1.00 5.60 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 1 2 ? 3.220 15.468 4.746 1.00 7.40 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 1 2 ? 2.367 14.987 5.610 1.00 6.20 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 1 2 ? 2.273 13.689 5.509 1.00 3.50 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 1 2 ? 2.939 13.338 4.362 1.00 8.70 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 1 2 ? 3.231 12.133 3.849 1.00 5.90 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 1 2 ? 2.759 11.115 4.362 1.00 8.50 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 1 2 ? 4.006 12.189 2.737 1.00 4.30 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 1 2 ? 4.628 13.300 2.266 1.00 10.90 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 1 2 ? 5.431 13.282 1.112 1.00 5.40 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 1 2 ? 4.405 14.505 2.805 1.00 22.20 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 1 2 ? 3.594 14.412 3.909 1.00 6.10 ? ? ? ? ? 4 G B C4 1 HETATM 81 C C1 . PF C 2 . ? 6.080 13.987 5.696 1.00 23.50 ? ? ? ? ? 5 PF ? C1 1 HETATM 82 C C2 . PF C 2 . ? 5.349 13.987 6.809 1.00 1.30 ? ? ? ? ? 5 PF ? C2 1 HETATM 83 C C3 . PF C 2 . ? 4.914 12.782 7.458 1.00 19.20 ? ? ? ? ? 5 PF ? C3 1 HETATM 84 C C4 . PF C 2 . ? 5.306 11.440 6.963 1.00 10.00 ? ? ? ? ? 5 PF ? C4 1 HETATM 85 C C5 . PF C 2 . ? 7.686 8.928 3.712 1.00 15.90 ? ? ? ? ? 5 PF ? C5 1 HETATM 86 C C6 . PF C 2 . ? 8.482 8.830 2.583 1.00 13.60 ? ? ? ? ? 5 PF ? C6 1 HETATM 87 C C7 . PF C 2 . ? 8.921 10.003 1.915 1.00 9.60 ? ? ? ? ? 5 PF ? C7 1 HETATM 88 C C8 . PF C 2 . ? 8.528 11.300 2.429 1.00 11.40 ? ? ? ? ? 5 PF ? C8 1 HETATM 89 C C9 . PF C 2 . ? 7.358 12.633 4.020 1.00 12.90 ? ? ? ? ? 5 PF ? C9 1 HETATM 90 N N10 . PF C 2 . ? 6.493 10.281 5.338 1.00 11.30 ? ? ? ? ? 5 PF ? N10 1 HETATM 91 C C11 . PF C 2 . ? 6.106 11.577 5.800 1.00 14.70 ? ? ? ? ? 5 PF ? C11 1 HETATM 92 C C12 . PF C 2 . ? 7.723 11.375 3.533 1.00 0.90 ? ? ? ? ? 5 PF ? C12 1 HETATM 93 C C13 . PF C 2 . ? 6.591 12.764 5.218 1.00 11.10 ? ? ? ? ? 5 PF ? C13 1 HETATM 94 C C14 . PF C 2 . ? 7.246 10.190 4.191 1.00 2.40 ? ? ? ? ? 5 PF ? C14 1 HETATM 95 N N15 . PF C 2 . ? 4.054 12.920 8.571 1.00 14.10 ? ? ? ? ? 5 PF ? N15 1 HETATM 96 N N16 . PF C 2 . ? 8.896 7.520 2.001 1.00 10.80 ? ? ? ? ? 5 PF ? N16 1 HETATM 97 C C1 . PF D 2 . ? 2.221 7.596 0.014 1.00 4.30 ? ? ? ? ? 6 PF ? C1 1 HETATM 98 C C2 . PF D 2 . ? 2.887 6.994 -1.068 1.00 20.20 ? ? ? ? ? 6 PF ? C2 1 HETATM 99 C C3 . PF D 2 . ? 3.551 7.827 -2.011 1.00 9.30 ? ? ? ? ? 6 PF ? C3 1 HETATM 100 C C4 . PF D 2 . ? 3.466 9.263 -1.881 1.00 17.60 ? ? ? ? ? 6 PF ? C4 1 HETATM 101 C C5 . PF D 2 . ? 1.605 13.153 0.684 1.00 1.30 ? ? ? ? ? 6 PF ? C5 1 HETATM 102 C C6 . PF D 2 . ? 0.874 13.569 1.797 1.00 9.90 ? ? ? ? ? 6 PF ? C6 1 HETATM 103 C C7 . PF D 2 . ? 0.295 12.578 2.677 1.00 12.70 ? ? ? ? ? 6 PF ? C7 1 HETATM 104 C C8 . PF D 2 . ? 0.458 11.226 2.429 1.00 11.30 ? ? ? ? ? 6 PF ? C8 1 HETATM 105 C C9 . PF D 2 . ? 1.357 9.494 1.198 1.00 9.40 ? ? ? ? ? 6 PF ? C9 1 HETATM 106 N N10 . PF D 2 . ? 2.534 11.253 -0.599 1.00 10.90 ? ? ? ? ? 6 PF ? N10 1 HETATM 107 C C11 . PF D 2 . ? 2.717 9.855 -0.804 1.00 15.20 ? ? ? ? ? 6 PF ? C11 1 HETATM 108 C C12 . PF D 2 . ? 1.155 10.828 1.369 1.00 1.20 ? ? ? ? ? 6 PF ? C12 1 HETATM 109 C C13 . PF D 2 . ? 2.057 8.985 0.128 1.00 3.40 ? ? ? ? ? 6 PF ? C13 1 HETATM 110 C C14 . PF D 2 . ? 1.739 11.735 0.479 1.00 3.30 ? ? ? ? ? 6 PF ? C14 1 HETATM 111 N N15 . PF D 2 . ? 4.314 7.269 -3.034 1.00 8.50 ? ? ? ? ? 6 PF ? N15 1 HETATM 112 N N16 . PF D 2 . ? 0.681 14.894 2.095 1.00 9.60 ? ? ? ? ? 6 PF ? N16 1 HETATM 113 I I . IDO E 3 . ? 4.934 5.557 2.480 1.00 10.50 ? ? ? ? ? 1 IDO A I 1 HETATM 114 I I . IDO F 3 . ? 5.880 9.975 10.835 1.00 10.40 ? ? ? ? ? 3 IDO B I 1 HETATM 115 O O . HOH G 4 . ? 5.439 8.152 6.672 1.00 16.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 116 O O . HOH G 4 . ? 10.344 16.766 5.047 1.00 23.50 ? ? ? ? ? 8 HOH ? O 1 HETATM 117 O O . HOH G 4 . ? 0.236 15.134 8.340 1.00 19.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 118 O O . HOH G 4 . ? 1.015 12.782 7.698 1.00 23.50 ? ? ? ? ? 10 HOH ? O 1 HETATM 119 O O . HOH G 4 . ? 1.846 9.448 6.158 1.00 18.20 ? ? ? ? ? 11 HOH ? O 1 HETATM 120 O O . HOH G 4 . ? 10.899 -1.483 6.243 1.00 23.50 ? ? ? ? ? 12 HOH ? O 1 HETATM 121 O O . HOH G 4 . ? 7.512 12.411 -2.736 1.00 23.50 ? ? ? ? ? 13 HOH ? O 1 HETATM 122 O O . HOH G 4 . ? 7.897 18.062 5.646 1.00 17.20 ? ? ? ? ? 14 HOH ? O 1 HETATM 123 O O . HOH G 4 . ? 2.105 11.484 11.205 1.00 17.60 ? ? ? ? ? 15 HOH ? O 1 HETATM 124 O O . HOH G 4 . ? 11.122 15.654 3.046 1.00 17.50 ? ? ? ? ? 16 HOH ? O 1 HETATM 125 O O . HOH G 4 . ? 3.119 13.707 11.292 1.00 14.10 ? ? ? ? ? 17 HOH ? O 1 HETATM 126 O O . HOH G 4 . ? 10.145 7.131 6.843 1.00 10.20 ? ? ? ? ? 18 HOH ? O 1 HETATM 127 O O . HOH G 4 . ? -1.245 17.228 6.245 1.00 20.60 ? ? ? ? ? 19 HOH ? O 1 HETATM 128 O O . HOH G 4 . ? -4.048 12.598 9.153 1.00 23.10 ? ? ? ? ? 20 HOH ? O 1 HETATM 129 O O . HOH G 4 . ? -0.171 10.281 7.869 1.00 23.50 ? ? ? ? ? 21 HOH ? O 1 HETATM 130 C C . MOH H 5 . ? 9.738 4.261 3.250 1.00 14.60 ? ? ? ? ? 22 MOH ? C 1 HETATM 131 O O . MOH H 5 . ? 9.133 5.464 3.764 1.00 21.10 ? ? ? ? ? 22 MOH ? O 1 # loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.pdbx_label_atom_id _atom_site_anisotrop.pdbx_label_alt_id _atom_site_anisotrop.pdbx_label_comp_id _atom_site_anisotrop.pdbx_label_asym_id _atom_site_anisotrop.pdbx_label_seq_id _atom_site_anisotrop.U[1][1] _atom_site_anisotrop.U[1][2] _atom_site_anisotrop.U[1][3] _atom_site_anisotrop.U[2][2] _atom_site_anisotrop.U[2][3] _atom_site_anisotrop.U[3][3] _atom_site_anisotrop.U[1][1]_esd _atom_site_anisotrop.U[1][2]_esd _atom_site_anisotrop.U[1][3]_esd _atom_site_anisotrop.U[2][2]_esd _atom_site_anisotrop.U[2][3]_esd _atom_site_anisotrop.U[3][3]_esd _atom_site_anisotrop.pdbx_auth_seq_id _atom_site_anisotrop.pdbx_auth_comp_id _atom_site_anisotrop.pdbx_auth_asym_id 113 I I ? IDO E . 0.1536 0.0103 0.1956 0.1058 0.0201 0.1600 ? ? ? ? ? ? 1 IDO A 114 I I ? IDO F . 0.1518 -0.0275 0.1742 0.1223 -0.0246 0.1335 ? ? ? ? ? ? 3 IDO B # _database_PDB_remark.id 1 _database_PDB_remark.text 'THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^4' # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.ndb_seq_num _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id A 1 1 +C 1 1 1 +C +C A A 1 2 G 2 2 2 G G A B 1 1 +C 1 3 3 +C +C B B 1 2 G 2 4 4 G G B # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR isotropic 'ALL IODINE ATOMS' TR anisotropic 'ALL SOLVENTS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL IODINE ATOMS' fix 'ALL SOLVENTS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION/STACKING #