data_DRBB15 # _entry.id DRBB15 # _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 DRBB15 _database.code_CSD PFLCPC11 # loop_ _database_2.database_id _database_2.database_code NDB DRBB15 RCSB DRBB15 # 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 'Bhandary, K.K.' 'Sakore, T.D.' 'Sobell, H.M.' 'King, D.' 'Gabbay, E.J.' # _citation.id primary _citation.title ;Visualization of Drug-Nucleic Acid Interactions at Atomic Resolution. IX. Structures of Two N,N-Dimethylproflavine: 5-Iodocytidylyl(3'-5')Guanosine Crystalline Complexes ; _citation.journal_abbrev J.Biomol.Struct.Dyn. _citation.journal_volume 1 _citation.page_first 1195 _citation.page_last 1217 _citation.year 1984 _citation.journal_id_ASTM JBSDD6 _citation.country US _citation.journal_id_ISSN 0739-1102 _citation.journal_id_CSD 0646 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Bhandary, K.K.' primary 'Sakore, T.D.' primary 'Sobell, H.M.' primary 'King, D.' primary 'Gabbay, E.J.' # _cell.entry_id DRBB15 _cell.length_a 14.200 _cell.length_b 19.000 _cell.length_c 20.730 _cell.angle_alpha 90.00 _cell.angle_beta 103.60 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRBB15 _symmetry.space_group_name_H-M 'P 1 21 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 DIMETHYLPROFLAVINE 238.311 2 ? 3 non-polymer syn 'IODO GROUP' 126.905 2 ? 4 water nat water 18.015 18 ? # _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 MPF non-polymer . DIMETHYLPROFLAVINE ? 'C15 H16 N3 1+' 238.311 IDO non-polymer . 'IODO GROUP' ? I1 126.905 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DRBB15 _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 'ROOM TEMPERATURE' _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 'ENRAF-NONIUS CAD4' _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 ? # loop_ _reflns.entry_id _reflns.observed_criterion_sigma_I _reflns.observed_criterion_sigma_F _reflns.d_resolution_low _reflns.d_resolution_high _reflns.number_obs _reflns.number_all _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 DRBB15 ? ? ? 1.090 4580 ? ? ? ? ? ? ? ? DRBB15 2.000 ? ? ? 2888 ? ? ? ? ? ? ? ? # _computing.entry_id DRBB15 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'FULL MATRIX ISOTROPIC 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 DRBB15 2888 ? 2.000 ? ? ? ? ? 1.090 ? 0.1350000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB15 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB15 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _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 38 _refine_hist.number_atoms_solvent 18 _refine_hist.number_atoms_total 136 _refine_hist.d_res_high 1.090 _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 DRBB15 _struct.title ;VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION. IX. STRUCTURES OF TWO N,N-DIMETHYLPROFLAVINE: 5-IODOCYTIDYLYL(3'-5')GUANOSINE CRYSTALLINE COMPLEXES ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRBB15 _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 +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 DRBB15 _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 DRBB15 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.070423 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.017037 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.052632 _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] 0.049631 _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 ? 12.792 8.936 11.436 1.00 12.40 ? ? ? ? ? 1 +C A O5* 1 ATOM 2 C C5* . +C A 1 1 ? 12.604 10.159 11.954 1.00 9.20 ? ? ? ? ? 1 +C A C5* 1 ATOM 3 C C4* . +C A 1 1 ? 12.566 11.212 10.864 1.00 6.80 ? ? ? ? ? 1 +C A C4* 1 ATOM 4 O O4* . +C A 1 1 ? 13.371 10.807 9.736 1.00 6.30 ? ? ? ? ? 1 +C A O4* 1 ATOM 5 C C3* . +C A 1 1 ? 11.155 11.385 10.356 1.00 5.90 ? ? ? ? ? 1 +C A C3* 1 ATOM 6 O O3* . +C A 1 1 ? 10.280 12.075 11.116 1.00 5.90 ? ? ? ? ? 1 +C A O3* 1 ATOM 7 C C2* . +C A 1 1 ? 11.453 11.864 8.890 1.00 5.60 ? ? ? ? ? 1 +C A C2* 1 ATOM 8 O O2* . +C A 1 1 ? 11.552 13.260 8.815 1.00 9.50 ? ? ? ? ? 1 +C A O2* 1 ATOM 9 C C1* . +C A 1 1 ? 12.692 11.143 8.559 1.00 5.30 ? ? ? ? ? 1 +C A C1* 1 ATOM 10 N N1 . +C A 1 1 ? 12.399 9.969 7.727 1.00 5.70 ? ? ? ? ? 1 +C A N1 1 ATOM 11 C C2 . +C A 1 1 ? 12.084 10.123 6.391 1.00 3.80 ? ? ? ? ? 1 +C A C2 1 ATOM 12 O O2 . +C A 1 1 ? 12.007 11.252 5.887 1.00 5.50 ? ? ? ? ? 1 +C A O2 1 ATOM 13 N N3 . +C A 1 1 ? 11.880 9.014 5.650 1.00 5.00 ? ? ? ? ? 1 +C A N3 1 ATOM 14 C C4 . +C A 1 1 ? 11.950 7.805 6.153 1.00 4.40 ? ? ? ? ? 1 +C A C4 1 ATOM 15 N N4 . +C A 1 1 ? 11.773 6.728 5.412 1.00 7.10 ? ? ? ? ? 1 +C A N4 1 ATOM 16 C C5 . +C A 1 1 ? 12.284 7.621 7.592 1.00 6.30 ? ? ? ? ? 1 +C A C5 1 ATOM 17 C C6 . +C A 1 1 ? 12.491 8.744 8.297 1.00 4.70 ? ? ? ? ? 1 +C A C6 1 ATOM 18 P P . G A 1 2 ? 8.757 11.693 11.082 1.00 8.00 ? ? ? ? ? 2 G A P 1 ATOM 19 O O1P . G A 1 2 ? 7.996 12.350 12.210 1.00 13.80 ? ? ? ? ? 2 G A O1P 1 ATOM 20 O O2P . G A 1 2 ? 8.555 10.188 11.048 1.00 9.80 ? ? ? ? ? 2 G A O2P 1 ATOM 21 O O5* . G A 1 2 ? 8.123 12.240 9.742 1.00 7.10 ? ? ? ? ? 2 G A O5* 1 ATOM 22 C C5* . G A 1 2 ? 8.217 13.547 9.335 1.00 9.70 ? ? ? ? ? 2 G A C5* 1 ATOM 23 C C4* . G A 1 2 ? 6.878 14.056 8.785 1.00 7.10 ? ? ? ? ? 2 G A C4* 1 ATOM 24 O O4* . G A 1 2 ? 6.448 13.125 7.785 1.00 6.80 ? ? ? ? ? 2 G A O4* 1 ATOM 25 C C3* . G A 1 2 ? 5.778 14.052 9.843 1.00 6.00 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* . G A 1 2 ? 4.911 15.172 9.730 1.00 10.10 ? ? ? ? ? 2 G A O3* 1 ATOM 27 C C2* . G A 1 2 ? 5.015 12.766 9.617 1.00 8.50 ? ? ? ? ? 2 G A C2* 1 ATOM 28 O O2* . G A 1 2 ? 3.667 12.787 10.004 1.00 9.50 ? ? ? ? ? 2 G A O2* 1 ATOM 29 C C1* . G A 1 2 ? 5.256 12.612 8.138 1.00 7.70 ? ? ? ? ? 2 G A C1* 1 ATOM 30 N N9 . G A 1 2 ? 5.188 11.303 7.604 1.00 4.50 ? ? ? ? ? 2 G A N9 1 ATOM 31 C C8 . G A 1 2 ? 5.397 10.152 8.283 1.00 5.90 ? ? ? ? ? 2 G A C8 1 ATOM 32 N N7 . G A 1 2 ? 5.177 9.080 7.568 1.00 5.10 ? ? ? ? ? 2 G A N7 1 ATOM 33 C C5 . G A 1 2 ? 4.875 9.585 6.327 1.00 4.50 ? ? ? ? ? 2 G A C5 1 ATOM 34 C C6 . G A 1 2 ? 4.586 8.871 5.061 1.00 4.40 ? ? ? ? ? 2 G A C6 1 ATOM 35 O O6 . G A 1 2 ? 4.603 7.687 4.805 1.00 6.50 ? ? ? ? ? 2 G A O6 1 ATOM 36 N N1 . G A 1 2 ? 4.322 9.770 4.034 1.00 4.30 ? ? ? ? ? 2 G A N1 1 ATOM 37 C C2 . G A 1 2 ? 4.308 11.155 4.145 1.00 5.80 ? ? ? ? ? 2 G A C2 1 ATOM 38 N N2 . G A 1 2 ? 3.975 11.860 3.081 1.00 5.70 ? ? ? ? ? 2 G A N2 1 ATOM 39 N N3 . G A 1 2 ? 4.584 11.786 5.311 1.00 5.90 ? ? ? ? ? 2 G A N3 1 ATOM 40 C C4 . G A 1 2 ? 4.853 10.933 6.313 1.00 5.20 ? ? ? ? ? 2 G A C4 1 ATOM 41 O O5* . +C B 1 1 ? 3.328 6.876 -4.124 1.00 10.50 ? ? ? ? ? 3 +C B O5* 1 ATOM 42 C C5* . +C B 1 1 ? 2.558 7.915 -4.773 1.00 8.60 ? ? ? ? ? 3 +C B C5* 1 ATOM 43 C C4* . +C B 1 1 ? 2.578 9.278 -4.052 1.00 9.50 ? ? ? ? ? 3 +C B C4* 1 ATOM 44 O O4* . +C B 1 1 ? 1.909 9.171 -2.785 1.00 7.20 ? ? ? ? ? 3 +C B O4* 1 ATOM 45 C C3* . +C B 1 1 ? 3.997 9.703 -3.742 1.00 6.80 ? ? ? ? ? 3 +C B C3* 1 ATOM 46 O O3* . +C B 1 1 ? 4.936 10.374 -4.701 1.00 8.00 ? ? ? ? ? 3 +C B O3* 1 ATOM 47 C C2* . +C B 1 1 ? 3.758 10.541 -2.517 1.00 4.50 ? ? ? ? ? 3 +C B C2* 1 ATOM 48 O O2* . +C B 1 1 ? 3.545 11.913 -2.867 1.00 8.50 ? ? ? ? ? 3 +C B O2* 1 ATOM 49 C C1* . +C B 1 1 ? 2.664 9.922 -1.872 1.00 5.70 ? ? ? ? ? 3 +C B C1* 1 ATOM 50 N N1 . +C B 1 1 ? 3.043 8.953 -0.774 1.00 4.90 ? ? ? ? ? 3 +C B N1 1 ATOM 51 C C2 . +C B 1 1 ? 3.345 9.477 0.465 1.00 5.50 ? ? ? ? ? 3 +C B C2 1 ATOM 52 O O2 . +C B 1 1 ? 3.412 10.699 0.598 1.00 7.00 ? ? ? ? ? 3 +C B O2 1 ATOM 53 N N3 . +C B 1 1 ? 3.567 8.624 1.493 1.00 5.40 ? ? ? ? ? 3 +C B N3 1 ATOM 54 C C4 . +C B 1 1 ? 3.580 7.336 1.322 1.00 6.00 ? ? ? ? ? 3 +C B C4 1 ATOM 55 N N4 . +C B 1 1 ? 3.889 6.508 2.307 1.00 5.30 ? ? ? ? ? 3 +C B N4 1 ATOM 56 C C5 . +C B 1 1 ? 3.271 6.762 0.020 1.00 6.40 ? ? ? ? ? 3 +C B C5 1 ATOM 57 C C6 . +C B 1 1 ? 3.007 7.621 -0.959 1.00 5.40 ? ? ? ? ? 3 +C B C6 1 ATOM 58 P P . G B 1 2 ? 6.228 10.250 -4.928 1.00 7.50 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? 6.754 11.109 -6.000 1.00 7.90 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? 6.622 8.814 -5.069 1.00 9.10 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? 6.967 10.640 -3.560 1.00 7.30 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? 6.988 11.904 -3.111 1.00 7.70 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 8.263 12.367 -2.708 1.00 8.10 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 8.732 11.630 -1.551 1.00 6.20 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 9.343 12.192 -3.748 1.00 8.10 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 10.226 13.336 -3.810 1.00 9.10 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 10.129 10.959 -3.318 1.00 7.00 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 1 2 ? 11.516 10.948 -3.721 1.00 9.20 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 1 2 ? 9.954 11.176 -1.848 1.00 7.20 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 1 2 ? 10.182 9.903 -1.001 1.00 7.00 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 1 2 ? 10.095 8.620 -1.408 1.00 6.10 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 1 2 ? 10.393 7.735 -0.427 1.00 6.20 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 1 2 ? 10.636 8.575 0.649 1.00 5.40 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 1 2 ? 10.981 8.221 2.031 1.00 5.10 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 1 2 ? 11.069 7.104 2.525 1.00 6.40 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 1 2 ? 11.139 9.340 2.811 1.00 5.10 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 1 2 ? 11.052 10.661 2.384 1.00 7.80 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 1 2 ? 11.258 11.630 3.262 1.00 6.30 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 1 2 ? 10.731 10.959 1.110 1.00 5.60 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 1 2 ? 10.530 9.874 0.349 1.00 6.20 ? ? ? ? ? 4 G B C4 1 HETATM 81 C C1 . MPF C 2 . ? 7.104 9.606 0.508 1.00 9.30 ? ? ? ? ? 5 MPF ? C1 1 HETATM 82 C C2 . MPF C 2 . ? 6.916 8.573 -0.330 1.00 8.90 ? ? ? ? ? 5 MPF ? C2 1 HETATM 83 C C3 . MPF C 2 . ? 7.054 7.216 0.066 1.00 7.10 ? ? ? ? ? 5 MPF ? C3 1 HETATM 84 C C4 . MPF C 2 . ? 7.274 6.954 1.447 1.00 7.30 ? ? ? ? ? 5 MPF ? C4 1 HETATM 85 C C5 . MPF C 2 . ? 8.279 8.345 5.914 1.00 6.40 ? ? ? ? ? 5 MPF ? C5 1 HETATM 86 C C6 . MPF C 2 . ? 8.519 9.432 6.782 1.00 8.20 ? ? ? ? ? 5 MPF ? C6 1 HETATM 87 C C7 . MPF C 2 . ? 8.411 10.800 6.407 1.00 9.10 ? ? ? ? ? 5 MPF ? C7 1 HETATM 88 C C8 . MPF C 2 . ? 8.132 11.102 5.160 1.00 9.10 ? ? ? ? ? 5 MPF ? C8 1 HETATM 89 C C9 . MPF C 2 . ? 7.648 10.391 2.766 1.00 8.10 ? ? ? ? ? 5 MPF ? C9 1 HETATM 90 N N10 . MPF C 2 . ? 7.763 7.763 3.601 1.00 7.20 ? ? ? ? ? 5 MPF ? N10 1 HETATM 91 C C11 . MPF C 2 . ? 7.493 8.014 2.267 1.00 3.90 ? ? ? ? ? 5 MPF ? C11 1 HETATM 92 C C12 . MPF C 2 . ? 7.925 10.095 4.130 1.00 10.70 ? ? ? ? ? 5 MPF ? C12 1 HETATM 93 C C13 . MPF C 2 . ? 7.398 9.352 1.890 1.00 8.80 ? ? ? ? ? 5 MPF ? C13 1 HETATM 94 C C14 . MPF C 2 . ? 8.014 8.772 4.533 1.00 7.30 ? ? ? ? ? 5 MPF ? C14 1 HETATM 95 N N15 . MPF C 2 . ? 6.927 6.211 -0.816 1.00 8.60 ? ? ? ? ? 5 MPF ? N15 1 HETATM 96 C C1M . MPF C 2 . ? 6.551 6.517 -2.249 1.00 9.00 ? ? ? ? ? 5 MPF ? C1M 1 HETATM 97 C C2M . MPF C 2 . ? 7.139 4.826 -0.449 1.00 9.40 ? ? ? ? ? 5 MPF ? C2M 1 HETATM 98 N N16 . MPF C 2 . ? 8.900 9.109 8.072 1.00 11.60 ? ? ? ? ? 5 MPF ? N16 1 HETATM 99 C C1 . MPF D 2 . ? 1.097 10.946 5.327 1.00 12.90 ? ? ? ? ? 6 MPF ? C1 1 HETATM 100 C C2 . MPF D 2 . ? 1.391 10.368 6.504 1.00 24.40 ? ? ? ? ? 6 MPF ? C2 1 HETATM 101 C C3 . MPF D 2 . ? 1.399 8.958 6.695 1.00 11.10 ? ? ? ? ? 6 MPF ? C3 1 HETATM 102 C C4 . MPF D 2 . ? 1.211 8.138 5.549 1.00 9.60 ? ? ? ? ? 6 MPF ? C4 1 HETATM 103 C C5 . MPF D 2 . ? 0.076 7.484 0.947 1.00 13.50 ? ? ? ? ? 6 MPF ? C5 1 HETATM 104 C C6 . MPF D 2 . ? -0.275 8.096 -0.278 1.00 19.70 ? ? ? ? ? 6 MPF ? C6 1 HETATM 105 C C7 . MPF D 2 . ? -0.312 9.500 -0.494 1.00 16.80 ? ? ? ? ? 6 MPF ? C7 1 HETATM 106 C C8 . MPF D 2 . ? -0.070 10.309 0.512 1.00 19.20 ? ? ? ? ? 6 MPF ? C8 1 HETATM 107 C C9 . MPF D 2 . ? 0.481 10.684 2.966 1.00 10.00 ? ? ? ? ? 6 MPF ? C9 1 HETATM 108 N N10 . MPF D 2 . ? 0.646 7.948 3.274 1.00 9.40 ? ? ? ? ? 6 MPF ? N10 1 HETATM 109 C C11 . MPF D 2 . ? 0.885 8.744 4.378 1.00 10.90 ? ? ? ? ? 6 MPF ? C11 1 HETATM 110 C C12 . MPF D 2 . ? 0.238 9.834 1.852 1.00 9.30 ? ? ? ? ? 6 MPF ? C12 1 HETATM 111 C C13 . MPF D 2 . ? 0.837 10.123 4.177 1.00 14.00 ? ? ? ? ? 6 MPF ? C13 1 HETATM 112 C C14 . MPF D 2 . ? 0.293 8.459 2.023 1.00 11.90 ? ? ? ? ? 6 MPF ? C14 1 HETATM 113 N N15 . MPF D 2 . ? 1.631 8.419 7.902 1.00 17.00 ? ? ? ? ? 6 MPF ? N15 1 HETATM 114 C C1M . MPF D 2 . ? 1.968 9.316 9.071 1.00 16.60 ? ? ? ? ? 6 MPF ? C1M 1 HETATM 115 C C2M . MPF D 2 . ? 1.881 6.967 8.090 1.00 17.60 ? ? ? ? ? 6 MPF ? C2M 1 HETATM 116 N N16 . MPF D 2 . ? -0.616 7.239 -1.310 1.00 27.40 ? ? ? ? ? 6 MPF ? N16 1 HETATM 117 I I . IDO E 3 . ? 12.352 5.837 8.426 1.00 8.60 ? ? ? ? ? 1 IDO A I 1 HETATM 118 I I . IDO F 3 . ? 3.269 4.750 -0.318 1.00 8.20 ? ? ? ? ? 3 IDO B I 1 HETATM 119 O O . HOH G 4 . ? 9.674 5.510 11.082 1.00 23.20 ? ? ? ? ? 7 HOH ? O 1 HETATM 120 O O . HOH G 4 . ? 9.634 11.921 14.596 1.00 21.80 ? ? ? ? ? 8 HOH ? O 1 HETATM 121 O O . HOH G 4 . ? 0.857 5.301 4.137 1.00 22.80 ? ? ? ? ? 9 HOH ? O 1 HETATM 122 O O . HOH G 4 . ? 8.952 15.455 5.769 1.00 32.20 ? ? ? ? ? 10 HOH ? O 1 HETATM 123 O O . HOH G 4 . ? 6.248 10.769 13.687 1.00 26.80 ? ? ? ? ? 11 HOH ? O 1 HETATM 124 O O . HOH G 4 . ? 6.478 14.197 5.005 1.00 16.00 ? ? ? ? ? 12 HOH ? O 1 HETATM 125 O O . HOH G 4 . ? 5.113 5.464 6.029 1.00 21.60 ? ? ? ? ? 13 HOH ? O 1 HETATM 126 O O . HOH G 4 . ? 3.898 11.313 12.379 1.00 13.90 ? ? ? ? ? 14 HOH ? O 1 HETATM 127 O O . HOH G 4 . ? 5.854 6.492 8.501 1.00 11.90 ? ? ? ? ? 15 HOH ? O 1 HETATM 128 O O . HOH G 4 . ? 4.942 17.081 4.771 1.00 17.30 ? ? ? ? ? 16 HOH ? O 1 HETATM 129 O O . HOH G 4 . ? 7.576 5.297 4.695 1.00 13.30 ? ? ? ? ? 17 HOH ? O 1 HETATM 130 O O . HOH G 4 . ? 8.476 5.816 8.535 1.00 16.60 ? ? ? ? ? 18 HOH ? O 1 HETATM 131 O O . HOH G 4 . ? 5.844 5.193 18.797 1.00 18.00 ? ? ? ? ? 19 HOH ? O 1 HETATM 132 O O . HOH G 4 . ? 8.915 3.830 6.849 1.00 13.20 ? ? ? ? ? 20 HOH ? O 1 HETATM 133 O O . HOH G 4 . ? 10.638 4.630 1.366 1.00 21.30 ? ? ? ? ? 21 HOH ? O 1 HETATM 134 O O . HOH G 4 . ? 11.326 3.781 5.339 1.00 12.00 ? ? ? ? ? 22 HOH ? O 1 HETATM 135 O O . HOH G 4 . ? 9.917 8.020 12.067 1.00 14.90 ? ? ? ? ? 23 HOH ? O 1 HETATM 136 O O . HOH G 4 . ? 0.400 7.600 12.432 1.00 22.80 ? ? ? ? ? 24 HOH ? O 1 # _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 ? # 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 IODINES TR anisotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix IODINES fix 'ALL WATERS' fix # _struct_site_keywords.site_id 1 _struct_site_keywords.text INTERCALATION/STACKING #