data_DRBB19 # _entry.id DRBB19 # _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 DRBB19 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DRBB19 RCSB DRBB19 # 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 'Tsai, C.-C.' 'Jain, S.C.' '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. I. Structure of an Ethidium Dinucleoside Monophosphate Crystalline Complex, Ethidium: 5-Iodouridylyl (3'-5') Adenosine ; J.Mol.Biol. 114 301 315 1977 JMOBAK UK 0022-2836 0070 ? 1 ;Drug-Nucleic Acid Interaction: X-Ray Crystallographic Determination of an Ethidium-Dinucleoside Monophosphate Crystalline Complex, Ethidium: 5-Iodouridyly(3'-5') Adenosine ; Philos.Trans.R.Soc.London,B 272 137 146 1975 ? ? ? ? ? 2 ;X-Ray Crystallographic Visualizations of Drug-Nucleic Acid Intercalative Binding: Structure of an Ethidium-Dinucleoside Monophosphate Crystalline Complex, Ethidium: 5-Iodouridylyl(3'-5')Adenosine ; Proc.Nat.Acad.Sci.USA 72 628 632 1975 PNASA6 US 0027-8424 0040 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Tsai, C.-C.' primary 'Jain, S.C.' primary 'Sobell, H.M.' 1 'Tsai, C.-C.' 1 'Jain, S.C.' 1 'Sobell, H.M.' 2 'Tsai, C.-C.' 2 'Jain, S.C.' 2 'Sobell, H.M.' # _cell.entry_id DRBB19 _cell.length_a 28.450 _cell.length_b 13.540 _cell.length_c 34.130 _cell.angle_alpha 90.00 _cell.angle_beta 98.60 _cell.angle_gamma 90.00 _cell.Z_PDB 8 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRBB19 _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)UP*A)-3') ; 590.419 2 ? 2 non-polymer syn ETHIDIUM 314.409 2 ? 3 non-polymer syn 'IODO GROUP' 126.905 2 ? 4 water nat water 18.015 27 ? # _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 +U 1 2 A # 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 +U 'RNA linking' y 'URIDINE-5'-MONOPHOSPHATE' ? 'C9 H13 N2 O9 P1' 324.183 A 'RNA linking' y 'ADENOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O7 P1' 347.224 ET non-polymer . ETHIDIUM ? 'C21 H20 N3 1+' 314.409 IDO non-polymer . 'IODO GROUP' ? I1 126.905 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRBB19 _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 # _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 DRBB19 _reflns.observed_criterion_sigma_I 1.500 _reflns.observed_criterion_sigma_F ? _reflns.d_resolution_low ? _reflns.d_resolution_high 1.340 _reflns.number_obs 2017 _reflns.number_all 3038 _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 DRBB19 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'BLOCKED FULL MATRIX L.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 DRBB19 2017 ? 1.500 ? ? ? ? ? 1.340 ? 0.2000000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB19 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB19 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 78 _refine_hist.pdbx_number_atoms_ligand 50 _refine_hist.number_atoms_solvent 27 _refine_hist.number_atoms_total 155 _refine_hist.d_res_high 1.340 _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 DRBB19 _struct.title ;VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION. I. STRUCTURE OF AN ETHIDIUM DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEX, ETHIDIUM: 5-IODOURIDYLYL (3'-5') ADENOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRBB19 _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 ? # _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 # 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 +U 1 C5 ? ? A IDO 1 A +U 1 1_555 ? ? ? ? ? ? ? covale2 covale ? F IDO . I ? ? ? 1_555 B +U 1 C5 ? ? B IDO 3 B +U 3 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A +U 1 N3 ? ? ? 1_555 B A 2 N1 ? ? A +U 1 B A 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A +U 1 O4 ? ? ? 1_555 B A 2 N6 ? ? A +U 1 B A 4 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A A 2 N1 ? ? ? 1_555 B +U 1 N3 ? ? A A 2 B +U 3 1_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A A 2 N6 ? ? ? 1_555 B +U 1 O4 ? ? A A 2 B +U 3 1_555 ? ? ? ? ? ? WATSON-CRICK covale_base1 covale_base ? E IDO . I ? ? ? 1_555 A +U 1 C5 ? ? A IDO 1 A +U 1 1_555 ? ? ? ? ? ? ? covale_base2 covale_base ? F IDO . I ? ? ? 1_555 B +U 1 C5 ? ? B IDO 3 B +U 3 1_555 ? ? ? ? ? ? ? modres1 modres ? A +U 1 ? ? ? U 1_555 ? ? ? ? ? ? A +U 1 ? ? ? 1_555 ? ? ? ? ? ? 'URACIL MODIFIED WITH I' modres2 modres ? B +U 1 ? ? ? U 1_555 ? ? ? ? ? ? B +U 3 ? ? ? 1_555 ? ? ? ? ? ? 'URACIL 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 DRBB19 _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 DRBB19 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.035149 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.005316 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.073855 _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] 0.029633 _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* . +U A 1 1 ? 3.176 6.054 -0.196 1.00 6.80 ? ? ? ? ? 1 +U A O5* 1 ATOM 2 C C5* . +U A 1 1 ? 4.639 6.059 -0.351 1.00 6.40 ? ? ? ? ? 1 +U A C5* 1 ATOM 3 C C4* . +U A 1 1 ? 5.541 5.921 0.894 1.00 6.00 ? ? ? ? ? 1 +U A C4* 1 ATOM 4 O O4* . +U A 1 1 ? 4.878 6.767 1.832 1.00 4.90 ? ? ? ? ? 1 +U A O4* 1 ATOM 5 C C3* . +U A 1 1 ? 5.042 4.655 1.461 1.00 2.70 ? ? ? ? ? 1 +U A C3* 1 ATOM 6 O O3* . +U A 1 1 ? 5.931 3.707 1.023 1.00 3.70 ? ? ? ? ? 1 +U A O3* 1 ATOM 7 C C2* . +U A 1 1 ? 5.357 4.739 2.862 1.00 12.50 ? ? ? ? ? 1 +U A C2* 1 ATOM 8 O O2* . +U A 1 1 ? 6.768 4.847 3.216 1.00 8.30 ? ? ? ? ? 1 +U A O2* 1 ATOM 9 C C1* . +U A 1 1 ? 4.822 6.077 3.084 1.00 4.00 ? ? ? ? ? 1 +U A C1* 1 ATOM 10 N N1 . +U A 1 1 ? 3.474 5.941 3.705 1.00 8.10 ? ? ? ? ? 1 +U A N1 1 ATOM 11 C C2 . +U A 1 1 ? 3.382 5.807 5.065 1.00 5.20 ? ? ? ? ? 1 +U A C2 1 ATOM 12 O O2 . +U A 1 1 ? 4.367 5.790 5.831 1.00 7.10 ? ? ? ? ? 1 +U A O2 1 ATOM 13 N N3 . +U A 1 1 ? 2.110 5.688 5.558 1.00 8.60 ? ? ? ? ? 1 +U A N3 1 ATOM 14 C C4 . +U A 1 1 ? 0.948 5.692 4.812 1.00 6.90 ? ? ? ? ? 1 +U A C4 1 ATOM 15 O O4 . +U A 1 1 ? -0.161 5.577 5.356 1.00 3.80 ? ? ? ? ? 1 +U A O4 1 ATOM 16 C C5 . +U A 1 1 ? 1.121 5.837 3.388 1.00 15.30 ? ? ? ? ? 1 +U A C5 1 ATOM 17 C C6 . +U A 1 1 ? 2.362 5.954 2.895 1.00 12.50 ? ? ? ? ? 1 +U A C6 1 ATOM 18 P P . A A 1 2 ? 5.626 2.164 0.796 1.00 8.60 ? ? ? ? ? 2 A A P 1 ATOM 19 O O1P . A A 1 2 ? 6.784 1.534 0.121 1.00 10.80 ? ? ? ? ? 2 A A O1P 1 ATOM 20 O O2P . A A 1 2 ? 4.293 2.019 0.172 1.00 8.40 ? ? ? ? ? 2 A A O2P 1 ATOM 21 O O5* . A A 1 2 ? 5.555 1.646 2.301 1.00 8.40 ? ? ? ? ? 2 A A O5* 1 ATOM 22 C C5* . A A 1 2 ? 6.690 1.575 3.186 1.00 9.50 ? ? ? ? ? 2 A A C5* 1 ATOM 23 C C4* . A A 1 2 ? 6.721 0.153 3.607 1.00 11.10 ? ? ? ? ? 2 A A C4* 1 ATOM 24 O O4* . A A 1 2 ? 5.592 0.076 4.451 1.00 6.20 ? ? ? ? ? 2 A A O4* 1 ATOM 25 C C3* . A A 1 2 ? 6.692 -1.071 2.744 1.00 6.00 ? ? ? ? ? 2 A A C3* 1 ATOM 26 O O3* . A A 1 2 ? 7.642 -2.088 3.044 1.00 13.30 ? ? ? ? ? 2 A A O3* 1 ATOM 27 C C2* . A A 1 2 ? 5.259 -1.588 2.946 1.00 0.30 ? ? ? ? ? 2 A A C2* 1 ATOM 28 O O2* . A A 1 2 ? 5.373 -3.041 3.037 1.00 8.90 ? ? ? ? ? 2 A A O2* 1 ATOM 29 C C1* . A A 1 2 ? 5.036 -1.177 4.303 1.00 2.40 ? ? ? ? ? 2 A A C1* 1 ATOM 30 N N9 . A A 1 2 ? 3.629 -1.076 4.768 1.00 13.40 ? ? ? ? ? 2 A A N9 1 ATOM 31 C C8 . A A 1 2 ? 2.561 -0.941 3.982 1.00 13.30 ? ? ? ? ? 2 A A C8 1 ATOM 32 N N7 . A A 1 2 ? 1.409 -0.876 4.660 1.00 9.00 ? ? ? ? ? 2 A A N7 1 ATOM 33 C C5 . A A 1 2 ? 1.805 -0.980 5.976 1.00 6.20 ? ? ? ? ? 2 A A C5 1 ATOM 34 C C6 . A A 1 2 ? 1.086 -0.982 7.174 1.00 7.90 ? ? ? ? ? 2 A A C6 1 ATOM 35 N N6 . A A 1 2 ? -0.236 -0.869 7.242 1.00 1.90 ? ? ? ? ? 2 A A N6 1 ATOM 36 N N1 . A A 1 2 ? 1.820 -1.108 8.318 1.00 3.50 ? ? ? ? ? 2 A A N1 1 ATOM 37 C C2 . A A 1 2 ? 3.191 -1.224 8.244 1.00 8.00 ? ? ? ? ? 2 A A C2 1 ATOM 38 N N3 . A A 1 2 ? 3.952 -1.233 7.168 1.00 10.70 ? ? ? ? ? 2 A A N3 1 ATOM 39 C C4 . A A 1 2 ? 3.174 -1.106 6.061 1.00 6.40 ? ? ? ? ? 2 A A C4 1 ATOM 40 O O5* . +U B 1 1 ? -1.004 -2.375 16.890 1.00 13.60 ? ? ? ? ? 3 +U B O5* 1 ATOM 41 C C5* . +U B 1 1 ? -0.816 -1.007 16.569 1.00 13.00 ? ? ? ? ? 3 +U B C5* 1 ATOM 42 C C4* . +U B 1 1 ? 0.638 -1.121 16.289 1.00 2.40 ? ? ? ? ? 3 +U B C4* 1 ATOM 43 O O4* . +U B 1 1 ? 1.112 -2.249 15.429 1.00 8.70 ? ? ? ? ? 3 +U B O4* 1 ATOM 44 C C3* . +U B 1 1 ? 1.241 0.099 15.682 1.00 12.50 ? ? ? ? ? 3 +U B C3* 1 ATOM 45 O O3* . +U B 1 1 ? 1.761 0.810 16.839 1.00 4.40 ? ? ? ? ? 3 +U B O3* 1 ATOM 46 C C2* . +U B 1 1 ? 2.487 -0.347 14.821 1.00 8.90 ? ? ? ? ? 3 +U B C2* 1 ATOM 47 O O2* . +U B 1 1 ? 3.728 -0.420 15.587 1.00 6.50 ? ? ? ? ? 3 +U B O2* 1 ATOM 48 C C1* . +U B 1 1 ? 1.998 -1.770 14.423 1.00 5.80 ? ? ? ? ? 3 +U B C1* 1 ATOM 49 N N1 . +U B 1 1 ? 1.093 -1.571 13.256 1.00 12.90 ? ? ? ? ? 3 +U B N1 1 ATOM 50 C C2 . +U B 1 1 ? 1.645 -1.391 12.014 1.00 6.10 ? ? ? ? ? 3 +U B C2 1 ATOM 51 O O2 . +U B 1 1 ? 2.871 -1.381 11.791 1.00 5.80 ? ? ? ? ? 3 +U B O2 1 ATOM 52 N N3 . +U B 1 1 ? 0.745 -1.213 10.991 1.00 9.40 ? ? ? ? ? 3 +U B N3 1 ATOM 53 C C4 . +U B 1 1 ? -0.628 -1.205 11.113 1.00 8.40 ? ? ? ? ? 3 +U B C4 1 ATOM 54 O O4 . +U B 1 1 ? -1.358 -1.037 10.124 1.00 9.30 ? ? ? ? ? 3 +U B O4 1 ATOM 55 C C5 . +U B 1 1 ? -1.137 -1.401 12.449 1.00 9.30 ? ? ? ? ? 3 +U B C5 1 ATOM 56 C C6 . +U B 1 1 ? -0.268 -1.575 13.455 1.00 13.50 ? ? ? ? ? 3 +U B C6 1 ATOM 57 P P . A B 1 2 ? 1.682 2.394 16.944 1.00 10.10 ? ? ? ? ? 4 A B P 1 ATOM 58 O O1P . A B 1 2 ? 2.447 2.838 18.132 1.00 21.30 ? ? ? ? ? 4 A B O1P 1 ATOM 59 O O2P . A B 1 2 ? 0.272 2.820 16.826 1.00 10.80 ? ? ? ? ? 4 A B O2P 1 ATOM 60 O O5* . A B 1 2 ? 2.470 2.823 15.631 1.00 9.90 ? ? ? ? ? 4 A B O5* 1 ATOM 61 C C5* . A B 1 2 ? 3.865 2.934 15.510 1.00 6.70 ? ? ? ? ? 4 A B C5* 1 ATOM 62 C C4* . A B 1 2 ? 3.879 4.261 14.926 1.00 4.30 ? ? ? ? ? 4 A B C4* 1 ATOM 63 O O4* . A B 1 2 ? 3.382 4.325 13.623 1.00 6.70 ? ? ? ? ? 4 A B O4* 1 ATOM 64 C C3* . A B 1 2 ? 3.500 5.515 15.702 1.00 5.80 ? ? ? ? ? 4 A B C3* 1 ATOM 65 O O3* . A B 1 2 ? 4.649 6.334 15.722 1.00 7.20 ? ? ? ? ? 4 A B O3* 1 ATOM 66 C C2* . A B 1 2 ? 2.309 6.017 14.831 1.00 4.50 ? ? ? ? ? 4 A B C2* 1 ATOM 67 O O2* . A B 1 2 ? 2.386 7.452 14.811 1.00 4.00 ? ? ? ? ? 4 A B O2* 1 ATOM 68 C C1* . A B 1 2 ? 2.741 5.574 13.445 1.00 9.60 ? ? ? ? ? 4 A B C1* 1 ATOM 69 N N9 . A B 1 2 ? 1.704 5.532 12.382 1.00 13.30 ? ? ? ? ? 4 A B N9 1 ATOM 70 C C8 . A B 1 2 ? 0.389 5.430 12.587 1.00 5.20 ? ? ? ? ? 4 A B C8 1 ATOM 71 N N7 . A B 1 2 ? -0.321 5.413 11.450 1.00 3.80 ? ? ? ? ? 4 A B N7 1 ATOM 72 C C5 . A B 1 2 ? 0.636 5.518 10.468 1.00 8.80 ? ? ? ? ? 4 A B C5 1 ATOM 73 C C6 . A B 1 2 ? 0.548 5.557 9.074 1.00 12.40 ? ? ? ? ? 4 A B C6 1 ATOM 74 N N6 . A B 1 2 ? -0.597 5.495 8.403 1.00 6.30 ? ? ? ? ? 4 A B N6 1 ATOM 75 N N1 . A B 1 2 ? 1.732 5.668 8.396 1.00 8.90 ? ? ? ? ? 4 A B N1 1 ATOM 76 C C2 . A B 1 2 ? 2.917 5.731 9.098 1.00 8.00 ? ? ? ? ? 4 A B C2 1 ATOM 77 N N3 . A B 1 2 ? 3.095 5.702 10.404 1.00 8.00 ? ? ? ? ? 4 A B N3 1 ATOM 78 C C4 . A B 1 2 ? 1.895 5.592 11.025 1.00 8.80 ? ? ? ? ? 4 A B C4 1 HETATM 79 C C1 . ET C 2 . ? 0.721 2.355 6.560 1.00 13.50 ? ? ? ? ? 5 ET ? C1 1 HETATM 80 C C2 . ET C 2 . ? 1.035 2.394 5.231 1.00 5.80 ? ? ? ? ? 5 ET ? C2 1 HETATM 81 C C3 . ET C 2 . ? 2.416 2.411 4.809 1.00 4.40 ? ? ? ? ? 5 ET ? C3 1 HETATM 82 C C4 . ET C 2 . ? 3.394 2.388 5.774 1.00 11.90 ? ? ? ? ? 5 ET ? C4 1 HETATM 83 N N5 . ET C 2 . ? 4.082 2.326 8.096 1.00 13.30 ? ? ? ? ? 5 ET ? N5 1 HETATM 84 C C6 . ET C 2 . ? 3.780 2.287 9.412 1.00 8.80 ? ? ? ? ? 5 ET ? C6 1 HETATM 85 C C7 . ET C 2 . ? 2.177 2.227 11.248 1.00 3.60 ? ? ? ? ? 5 ET ? C7 1 HETATM 86 C C8 . ET C 2 . ? 0.871 2.210 11.696 1.00 6.30 ? ? ? ? ? 5 ET ? C8 1 HETATM 87 C C9 . ET C 2 . ? -0.168 2.230 10.779 1.00 10.60 ? ? ? ? ? 5 ET ? C9 1 HETATM 88 C C10 . ET C 2 . ? 0.076 2.269 9.449 1.00 5.30 ? ? ? ? ? 5 ET ? C10 1 HETATM 89 C C11 . ET C 2 . ? 1.404 2.290 8.946 1.00 8.60 ? ? ? ? ? 5 ET ? C11 1 HETATM 90 C C12 . ET C 2 . ? 1.721 2.330 7.563 1.00 11.60 ? ? ? ? ? 5 ET ? C12 1 HETATM 91 C C13 . ET C 2 . ? 3.070 2.348 7.144 1.00 10.10 ? ? ? ? ? 5 ET ? C13 1 HETATM 92 C C14 . ET C 2 . ? 2.442 2.268 9.871 1.00 5.50 ? ? ? ? ? 5 ET ? C14 1 HETATM 93 C C15 . ET C 2 . ? 4.865 2.264 10.401 1.00 10.60 ? ? ? ? ? 5 ET ? C15 1 HETATM 94 C C16 . ET C 2 . ? 5.232 1.078 11.025 1.00 9.90 ? ? ? ? ? 5 ET ? C16 1 HETATM 95 C C17 . ET C 2 . ? 6.283 1.078 11.953 1.00 20.00 ? ? ? ? ? 5 ET ? C17 1 HETATM 96 C C18 . ET C 2 . ? 6.848 2.219 12.375 1.00 32.20 ? ? ? ? ? 5 ET ? C18 1 HETATM 97 C C19 . ET C 2 . ? 6.498 3.419 11.811 1.00 20.00 ? ? ? ? ? 5 ET ? C19 1 HETATM 98 C C20 . ET C 2 . ? 5.473 3.442 10.839 1.00 23.50 ? ? ? ? ? 5 ET ? C20 1 HETATM 99 C C21 . ET C 2 . ? 5.521 2.344 7.681 1.00 1.50 ? ? ? ? ? 5 ET ? C21 1 HETATM 100 C C22 . ET C 2 . ? 6.161 0.959 7.704 1.00 8.40 ? ? ? ? ? 5 ET ? C22 1 HETATM 101 N N23 . ET C 2 . ? 2.764 2.451 3.472 1.00 3.10 ? ? ? ? ? 5 ET ? N23 1 HETATM 102 N N24 . ET C 2 . ? 0.563 2.169 13.040 1.00 3.80 ? ? ? ? ? 5 ET ? N24 1 HETATM 103 C C1 . ET D 2 . ? 2.098 8.968 9.736 1.00 21.50 ? ? ? ? ? 6 ET ? C1 1 HETATM 104 C C2 . ET D 2 . ? 1.775 8.917 11.065 1.00 5.70 ? ? ? ? ? 6 ET ? C2 1 HETATM 105 C C3 . ET D 2 . ? 0.392 8.913 11.477 1.00 17.80 ? ? ? ? ? 6 ET ? C3 1 HETATM 106 C C4 . ET D 2 . ? -0.582 8.961 10.505 1.00 16.20 ? ? ? ? ? 6 ET ? C4 1 HETATM 107 N N5 . ET D 2 . ? -1.251 9.060 8.180 1.00 5.00 ? ? ? ? ? 6 ET ? N5 1 HETATM 108 C C6 . ET D 2 . ? -0.942 9.108 6.867 1.00 4.90 ? ? ? ? ? 6 ET ? C6 1 HETATM 109 C C7 . ET D 2 . ? 0.674 9.168 5.042 1.00 5.40 ? ? ? ? ? 6 ET ? C7 1 HETATM 110 C C8 . ET D 2 . ? 1.981 9.173 4.603 1.00 10.80 ? ? ? ? ? 6 ET ? C8 1 HETATM 111 C C9 . ET D 2 . ? 3.016 9.127 5.528 1.00 2.50 ? ? ? ? ? 6 ET ? C9 1 HETATM 112 C C10 . ET D 2 . ? 2.762 9.077 6.854 1.00 10.20 ? ? ? ? ? 6 ET ? C10 1 HETATM 113 C C11 . ET D 2 . ? 1.432 9.069 7.350 1.00 7.20 ? ? ? ? ? 6 ET ? C11 1 HETATM 114 C C12 . ET D 2 . ? 1.104 9.016 8.730 1.00 10.00 ? ? ? ? ? 6 ET ? C12 1 HETATM 115 C C13 . ET D 2 . ? -0.247 9.012 9.138 1.00 7.60 ? ? ? ? ? 6 ET ? C13 1 HETATM 116 C C14 . ET D 2 . ? 0.401 9.115 6.415 1.00 5.00 ? ? ? ? ? 6 ET ? C14 1 HETATM 117 C C15 . ET D 2 . ? -2.020 9.158 5.872 1.00 10.20 ? ? ? ? ? 6 ET ? C15 1 HETATM 118 C C16 . ET D 2 . ? -2.478 8.012 5.342 1.00 11.40 ? ? ? ? ? 6 ET ? C16 1 HETATM 119 C C17 . ET D 2 . ? -3.433 8.067 4.360 1.00 19.40 ? ? ? ? ? 6 ET ? C17 1 HETATM 120 C C18 . ET D 2 . ? -3.970 9.252 3.962 1.00 4.50 ? ? ? ? ? 6 ET ? C18 1 HETATM 121 C C19 . ET D 2 . ? -3.555 10.420 4.583 1.00 52.10 ? ? ? ? ? 6 ET ? C19 1 HETATM 122 C C20 . ET D 2 . ? -2.605 10.330 5.582 1.00 3.50 ? ? ? ? ? 6 ET ? C20 1 HETATM 123 C C21 . ET D 2 . ? -2.696 9.056 8.588 1.00 10.00 ? ? ? ? ? 6 ET ? C21 1 HETATM 124 C C22 . ET D 2 . ? -3.230 7.627 8.622 1.00 7.20 ? ? ? ? ? 6 ET ? C22 1 HETATM 125 N N23 . ET D 2 . ? 0.034 8.863 12.810 1.00 8.70 ? ? ? ? ? 6 ET ? N23 1 HETATM 126 N N24 . ET D 2 . ? 2.301 9.225 3.260 1.00 6.80 ? ? ? ? ? 6 ET ? N24 1 HETATM 127 I I . IDO E 3 . ? -0.540 6.065 2.251 1.00 6.80 ? ? ? ? ? 1 IDO A I 1 HETATM 128 I I . IDO F 3 . ? -3.406 -1.480 12.665 1.00 11.10 ? ? ? ? ? 3 IDO B I 1 HETATM 129 O O . HOH G 4 . ? -2.740 2.341 13.640 1.00 23.20 ? ? ? ? ? 7 HOH ? O 1 HETATM 130 O O . HOH G 4 . ? 0.231 2.510 1.519 1.00 16.20 ? ? ? ? ? 8 HOH ? O 1 HETATM 131 O O . HOH G 4 . ? 5.279 9.929 0.591 1.00 10.70 ? ? ? ? ? 9 HOH ? O 1 HETATM 132 O O . HOH G 4 . ? -3.055 5.190 12.206 1.00 50.10 ? ? ? ? ? 10 HOH ? O 1 HETATM 133 O O . HOH G 4 . ? -5.281 6.234 14.454 1.00 57.40 ? ? ? ? ? 11 HOH ? O 1 HETATM 134 O O . HOH G 4 . ? -5.133 4.739 9.955 1.00 17.00 ? ? ? ? ? 12 HOH ? O 1 HETATM 135 O O . HOH G 4 . ? 8.992 5.359 1.208 1.00 7.20 ? ? ? ? ? 13 HOH ? O 1 HETATM 136 O O . HOH G 4 . ? 6.099 6.854 10.687 1.00 14.10 ? ? ? ? ? 14 HOH ? O 1 HETATM 137 O O . HOH G 4 . ? 7.030 6.150 13.472 1.00 18.90 ? ? ? ? ? 15 HOH ? O 1 HETATM 138 O O . HOH G 4 . ? 4.609 8.773 14.200 1.00 12.50 ? ? ? ? ? 16 HOH ? O 1 HETATM 139 O O . HOH G 4 . ? 6.012 8.236 7.029 1.00 30.50 ? ? ? ? ? 17 HOH ? O 1 HETATM 140 O O . HOH G 4 . ? 6.148 10.973 8.015 1.00 14.20 ? ? ? ? ? 18 HOH ? O 1 HETATM 141 O O . HOH G 4 . ? -0.147 9.704 1.913 1.00 21.20 ? ? ? ? ? 19 HOH ? O 1 HETATM 142 O O . HOH G 4 . ? 13.315 6.291 2.953 1.00 13.90 ? ? ? ? ? 20 HOH ? O 1 HETATM 143 O O . HOH G 4 . ? 11.751 10.493 5.541 1.00 12.40 ? ? ? ? ? 21 HOH ? O 1 HETATM 144 O O . HOH G 4 . ? 7.922 8.913 2.642 1.00 23.60 ? ? ? ? ? 22 HOH ? O 1 HETATM 145 O O . HOH G 4 . ? 9.008 6.996 4.866 1.00 25.60 ? ? ? ? ? 23 HOH ? O 1 HETATM 146 O O . HOH G 4 . ? -4.329 7.673 16.394 1.00 30.40 ? ? ? ? ? 24 HOH ? O 1 HETATM 147 O O . HOH G 4 . ? 12.263 7.108 5.204 1.00 32.20 ? ? ? ? ? 25 HOH ? O 1 HETATM 148 O O . HOH G 4 . ? -2.435 8.632 0.111 1.00 15.30 ? ? ? ? ? 26 HOH ? O 1 HETATM 149 O O . HOH G 4 . ? 8.247 10.493 6.608 1.00 21.40 ? ? ? ? ? 27 HOH ? O 1 HETATM 150 O O . HOH G 4 . ? -3.853 -0.085 8.548 1.00 36.20 ? ? ? ? ? 28 HOH ? O 1 HETATM 151 O O . HOH G 4 . ? 12.049 10.267 0.280 1.00 10.40 ? ? ? ? ? 29 HOH ? O 1 HETATM 152 O O . HOH G 4 . ? 12.976 9.027 2.389 1.00 20.00 ? ? ? ? ? 30 HOH ? O 1 HETATM 153 O O . HOH G 4 . ? -1.180 4.344 15.328 1.00 13.10 ? ? ? ? ? 31 HOH ? O 1 HETATM 154 O O . HOH G 4 . ? -1.181 6.770 16.029 1.00 10.10 ? ? ? ? ? 32 HOH ? O 1 HETATM 155 O O . HOH G 4 . ? 5.058 10.606 11.700 1.00 14.10 ? ? ? ? ? 33 HOH ? 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 127 I I ? IDO E . 0.4209 0.1273 0.1298 2.7622 0.1019 0.5942 ? ? ? ? ? ? 1 IDO A 128 I I ? IDO F . 0.8419 0.0791 0.4713 4.7711 0.1968 0.9404 ? ? ? ? ? ? 3 IDO B # _database_PDB_remark.id 1 _database_PDB_remark.text 'THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^5' # 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 +U 1 1 1 +U +U A A 1 2 A 2 2 2 A A A B 1 1 +U 1 3 3 +U +U B B 1 2 A 2 4 4 A A B # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR isotropic 'ALL IODINE ATOMS' TR anisotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL IODINE ATOMS' fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION/STACKING #