data_DRBB17 # _entry.id DRBB17 # _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 DRBB17 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB DRBB17 RCSB DRBB17 # 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 'Jain, S.C.' 'Bhandary, K.K.' 'Sobell, H.M.' # _citation.id primary _citation.title ;Visualization of Drug-Nucleic Acid Interactions at Atomic Resolution: VI. Structure of Two Drug-Dinucleoside Monophosphate Crystalline Complexes, Ellipticine: 5-Iodocytidylyl (3'-5') Guanosine and 3,5,6,8-Tetramethyl-N-Methyl Phenanthrolinium-5-Iodocytidylyl (3'-5') Guanosine ; _citation.journal_abbrev J.Mol.Biol. _citation.journal_volume 135 _citation.page_first 813 _citation.page_last 840 _citation.year 1979 _citation.journal_id_ASTM JMOBAK _citation.country UK _citation.journal_id_ISSN 0022-2836 _citation.journal_id_CSD 0070 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Jain, S.C.' primary 'Bhandary, K.K.' primary 'Sobell, H.M.' # _cell.entry_id DRBB17 _cell.length_a 13.990 _cell.length_b 19.120 _cell.length_c 21.310 _cell.angle_alpha 90.00 _cell.angle_beta 104.90 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id DRBB17 _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 '3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM' 251.350 2 ? 3 non-polymer syn 'IODO GROUP' 126.905 2 ? 4 water nat water 18.015 17 ? 5 non-polymer syn METHANOL 32.042 2 ? # _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 TNP non-polymer . '3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM' ? 'C17 H19 N2 1+' 251.350 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 DRBB17 _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 ETHANOL 4 5 6 1 3 1 METHANOL 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 DRBB17 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F 1.500 _reflns.d_resolution_low ? _reflns.d_resolution_high 1.344 _reflns.number_obs 1409 _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 ? # _computing.entry_id DRBB17 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'FULL MATRIX 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 DRBB17 1409 ? ? 1.500 ? ? ? ? 1.344 ? 0.1410000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB17 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? DRBB17 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _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 59 _refine_hist.number_atoms_solvent 21 _refine_hist.number_atoms_total 160 _refine_hist.d_res_high 1.344 _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 DRBB17 _struct.title ;VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC RESOLUTION: VI. STRUCTURE OF TWO DRUG-DINUCLEOSIDE MONOPHOSPHATE CRYSTALLINE COMPLEXES, ELLIPTICINE: 5-IODOCYTIDYLYL (3'-5') GUANOSINE AND 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM-5-IODOCYTIDYLYL (3'-5') GUANOSINE ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DRBB17 _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 ? I 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 1 I 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 DRBB17 _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 DRBB17 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.071480 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.019019 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.052301 _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] 0.048559 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # loop_ _atom_sites_alt.id _atom_sites_alt.details . ? A ? B ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text 'THESE ATOMS ARE DISORDERED.' # 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 ? 12.500 8.744 11.903 1.00 14.00 ? ? ? ? ? 1 +C A O5* 1 ATOM 2 C C5* . +C A 1 1 ? 12.194 9.931 12.449 1.00 10.20 ? ? ? ? ? 1 +C A C5* 1 ATOM 3 C C4* . +C A 1 1 ? 12.152 11.019 11.392 1.00 8.80 ? ? ? ? ? 1 +C A C4* 1 ATOM 4 O O4* . +C A 1 1 ? 13.054 10.711 10.307 1.00 9.90 ? ? ? ? ? 1 +C A O4* 1 ATOM 5 C C3* . +C A 1 1 ? 10.766 11.113 10.801 1.00 8.10 ? ? ? ? ? 1 +C A C3* 1 ATOM 6 O O3* . +C A 1 1 ? 9.912 11.942 11.574 1.00 9.20 ? ? ? ? ? 1 +C A O3* 1 ATOM 7 C C2* . +C A 1 1 ? 11.122 11.665 9.374 1.00 7.40 ? ? ? ? ? 1 +C A C2* 1 ATOM 8 O O2* . +C A 1 1 ? 11.127 13.067 9.349 1.00 10.30 ? ? ? ? ? 1 +C A O2* 1 ATOM 9 C C1* . +C A 1 1 ? 12.429 11.044 9.100 1.00 9.40 ? ? ? ? ? 1 +C A C1* 1 ATOM 10 N N1 . +C A 1 1 ? 12.120 9.870 8.186 1.00 8.10 ? ? ? ? ? 1 +C A N1 1 ATOM 11 C C2 . +C A 1 1 ? 11.932 10.136 6.841 1.00 9.80 ? ? ? ? ? 1 +C A C2 1 ATOM 12 O O2 . +C A 1 1 ? 12.019 11.292 6.409 1.00 14.00 ? ? ? ? ? 1 +C A O2 1 ATOM 13 N N3 . +C A 1 1 ? 11.665 9.101 6.015 1.00 6.70 ? ? ? ? ? 1 +C A N3 1 ATOM 14 C C4 . +C A 1 1 ? 11.559 7.866 6.446 1.00 9.90 ? ? ? ? ? 1 +C A C4 1 ATOM 15 N N4 . +C A 1 1 ? 11.323 6.860 5.622 1.00 9.20 ? ? ? ? ? 1 +C A N4 1 ATOM 16 C C5 . +C A 1 1 ? 11.756 7.560 7.889 1.00 4.70 ? ? ? ? ? 1 +C A C5 1 ATOM 17 C C6 . +C A 1 1 ? 12.031 8.612 8.678 1.00 8.50 ? ? ? ? ? 1 +C A C6 1 ATOM 18 P P . G A 1 2 ? 8.396 11.592 11.611 1.00 11.80 ? ? ? ? ? 2 G A P 1 ATOM 19 O O1P . G A 1 2 ? 7.798 12.374 12.719 1.00 14.10 ? ? ? ? ? 2 G A O1P 1 ATOM 20 O O2P . G A 1 2 ? 8.148 10.149 11.660 1.00 12.80 ? ? ? ? ? 2 G A O2P 1 ATOM 21 O O5* . G A 1 2 ? 7.914 12.109 10.183 1.00 13.60 ? ? ? ? ? 2 G A O5* 1 ATOM 22 C C5* . G A 1 2 ? 7.626 13.491 10.064 1.00 15.00 ? ? ? ? ? 2 G A C5* 1 ATOM 23 C C4* . G A 1 2 ? 6.270 13.703 9.514 1.00 10.20 ? ? ? ? ? 2 G A C4* 1 ATOM 24 O O4* . G A 1 2 ? 6.024 12.881 8.367 1.00 7.80 ? ? ? ? ? 2 G A O4* 1 ATOM 25 C C3* . G A 1 2 ? 5.130 13.397 10.484 1.00 13.40 ? ? ? ? ? 2 G A C3* 1 ATOM 26 O O3* . G A 1 2 ? 4.122 14.399 10.470 1.00 14.50 ? ? ? ? ? 2 G A O3* 1 ATOM 27 C C2* . G A 1 2 ? 4.566 12.072 10.029 1.00 13.70 ? ? ? ? ? 2 G A C2* 1 ATOM 28 O O2* . G A 1 2 ? 3.211 11.858 10.319 1.00 14.70 ? ? ? ? ? 2 G A O2* 1 ATOM 29 C C1* . G A 1 2 ? 4.898 12.170 8.563 1.00 11.20 ? ? ? ? ? 2 G A C1* 1 ATOM 30 N N9 . G A 1 2 ? 4.841 10.862 7.828 1.00 10.00 ? ? ? ? ? 2 G A N9 1 ATOM 31 C C8 . G A 1 2 ? 4.916 9.686 8.491 1.00 6.30 ? ? ? ? ? 2 G A C8 1 ATOM 32 N N7 . G A 1 2 ? 4.696 8.646 7.731 1.00 6.30 ? ? ? ? ? 2 G A N7 1 ATOM 33 C C5 . G A 1 2 ? 4.540 9.195 6.481 1.00 5.70 ? ? ? ? ? 2 G A C5 1 ATOM 34 C C6 . G A 1 2 ? 4.325 8.529 5.175 1.00 3.80 ? ? ? ? ? 2 G A C6 1 ATOM 35 O O6 . G A 1 2 ? 4.292 7.352 4.891 1.00 9.10 ? ? ? ? ? 2 G A O6 1 ATOM 36 N N1 . G A 1 2 ? 4.212 9.464 4.154 1.00 6.30 ? ? ? ? ? 2 G A N1 1 ATOM 37 C C2 . G A 1 2 ? 4.272 10.843 4.302 1.00 4.60 ? ? ? ? ? 2 G A C2 1 ATOM 38 N N2 . G A 1 2 ? 4.082 11.592 3.229 1.00 7.70 ? ? ? ? ? 2 G A N2 1 ATOM 39 N N3 . G A 1 2 ? 4.480 11.430 5.505 1.00 7.40 ? ? ? ? ? 2 G A N3 1 ATOM 40 C C4 . G A 1 2 ? 4.603 10.541 6.503 1.00 4.80 ? ? ? ? ? 2 G A C4 1 ATOM 41 O O5* . +C B 1 1 ? 3.922 7.025 -4.339 1.00 13.40 ? ? ? ? ? 3 +C B O5* 1 ATOM 42 C C5* . +C B 1 1 ? 3.290 8.111 -5.056 1.00 8.10 ? ? ? ? ? 3 +C B C5* 1 ATOM 43 C C4* . +C B 1 1 ? 3.256 9.453 -4.292 1.00 13.10 ? ? ? ? ? 3 +C B C4* 1 ATOM 44 O O4* . +C B 1 1 ? 2.410 9.336 -3.136 1.00 8.40 ? ? ? ? ? 3 +C B O4* 1 ATOM 45 C C3* . +C B 1 1 ? 4.630 9.810 -3.771 1.00 11.30 ? ? ? ? ? 3 +C B C3* 1 ATOM 46 O O3* . +C B 1 1 ? 5.363 10.518 -4.730 1.00 7.20 ? ? ? ? ? 3 +C B O3* 1 ATOM 47 C C2* . +C B 1 1 ? 4.250 10.621 -2.562 1.00 6.00 ? ? ? ? ? 3 +C B C2* 1 ATOM 48 O O2* . +C B 1 1 ? 4.137 12.009 -2.893 1.00 12.50 ? ? ? ? ? 3 +C B O2* 1 ATOM 49 C C1* . +C B 1 1 ? 3.053 10.028 -2.098 1.00 6.80 ? ? ? ? ? 3 +C B C1* 1 ATOM 50 N N1 . +C B 1 1 ? 3.398 9.067 -0.968 1.00 9.50 ? ? ? ? ? 3 +C B N1 1 ATOM 51 C C2 . +C B 1 1 ? 3.593 9.558 0.303 1.00 4.40 ? ? ? ? ? 3 +C B C2 1 ATOM 52 O O2 . +C B 1 1 ? 3.702 10.774 0.465 1.00 9.40 ? ? ? ? ? 3 +C B O2 1 ATOM 53 N N3 . +C B 1 1 ? 3.669 8.680 1.332 1.00 6.00 ? ? ? ? ? 3 +C B N3 1 ATOM 54 C C4 . +C B 1 1 ? 3.642 7.398 1.139 1.00 7.30 ? ? ? ? ? 3 +C B C4 1 ATOM 55 N N4 . +C B 1 1 ? 3.811 6.541 2.136 1.00 6.90 ? ? ? ? ? 3 +C B N4 1 ATOM 56 C C5 . +C B 1 1 ? 3.445 6.858 -0.198 1.00 9.60 ? ? ? ? ? 3 +C B C5 1 ATOM 57 C C6 . +C B 1 1 ? 3.324 7.740 -1.184 1.00 4.40 ? ? ? ? ? 3 +C B C6 1 ATOM 58 P P . G B 1 2 ? 6.836 10.097 -4.944 1.00 9.90 ? ? ? ? ? 4 G B P 1 ATOM 59 O O1P . G B 1 2 ? 7.403 10.818 -6.092 1.00 14.80 ? ? ? ? ? 4 G B O1P 1 ATOM 60 O O2P . G B 1 2 ? 6.925 8.614 -5.015 1.00 11.20 ? ? ? ? ? 4 G B O2P 1 ATOM 61 O O5* . G B 1 2 ? 7.551 10.615 -3.600 1.00 12.30 ? ? ? ? ? 4 G B O5* 1 ATOM 62 C C5* . G B 1 2 ? 7.569 12.057 -3.313 1.00 4.90 ? ? ? ? ? 4 G B C5* 1 ATOM 63 C C4* . G B 1 2 ? 8.794 12.508 -2.766 1.00 6.90 ? ? ? ? ? 4 G B C4* 1 ATOM 64 O O4* . G B 1 2 ? 9.057 11.856 -1.499 1.00 10.10 ? ? ? ? ? 4 G B O4* 1 ATOM 65 C C3* . G B 1 2 ? 10.003 12.210 -3.618 1.00 9.00 ? ? ? ? ? 4 G B C3* 1 ATOM 66 O O3* . G B 1 2 ? 10.938 13.313 -3.639 1.00 13.50 ? ? ? ? ? 4 G B O3* 1 ATOM 67 C C2* . G B 1 2 ? 10.662 10.992 -2.982 1.00 5.80 ? ? ? ? ? 4 G B C2* 1 ATOM 68 O O2* . G B 1 2 ? 12.091 10.896 -3.173 1.00 12.00 ? ? ? ? ? 4 G B O2* 1 ATOM 69 C C1* . G B 1 2 ? 10.286 11.338 -1.573 1.00 7.20 ? ? ? ? ? 4 G B C1* 1 ATOM 70 N N9 . G B 1 2 ? 10.452 10.080 -0.801 1.00 6.10 ? ? ? ? ? 4 G B N9 1 ATOM 71 C C8 . G B 1 2 ? 10.295 8.820 -1.260 1.00 5.60 ? ? ? ? ? 4 G B C8 1 ATOM 72 N N7 . G B 1 2 ? 10.422 7.885 -0.288 1.00 9.50 ? ? ? ? ? 4 G B N7 1 ATOM 73 C C5 . G B 1 2 ? 10.632 8.669 0.836 1.00 6.10 ? ? ? ? ? 4 G B C5 1 ATOM 74 C C6 . G B 1 2 ? 10.811 8.248 2.232 1.00 11.10 ? ? ? ? ? 4 G B C6 1 ATOM 75 O O6 . G B 1 2 ? 10.756 7.116 2.690 1.00 7.00 ? ? ? ? ? 4 G B O6 1 ATOM 76 N N1 . G B 1 2 ? 10.987 9.329 3.062 1.00 3.70 ? ? ? ? ? 4 G B N1 1 ATOM 77 C C2 . G B 1 2 ? 11.054 10.661 2.675 1.00 7.40 ? ? ? ? ? 4 G B C2 1 ATOM 78 N N2 . G B 1 2 ? 11.259 11.583 3.604 1.00 5.00 ? ? ? ? ? 4 G B N2 1 ATOM 79 N N3 . G B 1 2 ? 10.885 11.021 1.390 1.00 7.70 ? ? ? ? ? 4 G B N3 1 ATOM 80 C C4 . G B 1 2 ? 10.666 9.983 0.577 1.00 6.80 ? ? ? ? ? 4 G B C4 1 HETATM 81 N N1 . TNP C 2 . ? 7.280 7.040 2.341 1.00 9.20 ? ? ? ? ? 5 TNP ? N1 1 HETATM 82 C C2 . TNP C 2 . ? 7.073 7.002 1.054 1.00 9.40 ? ? ? ? ? 5 TNP ? C2 1 HETATM 83 C C3 . TNP C 2 . ? 6.937 8.157 0.206 1.00 7.20 ? ? ? ? ? 5 TNP ? C3 1 HETATM 84 C C4 . TNP C 2 . ? 7.044 9.363 0.764 1.00 8.90 ? ? ? ? ? 5 TNP ? C4 1 HETATM 85 C C5 . TNP C 2 . ? 7.472 10.745 2.838 1.00 9.80 ? ? ? ? ? 5 TNP ? C5 1 HETATM 86 C C6 . TNP C 2 . ? 7.747 10.801 4.123 1.00 14.40 ? ? ? ? ? 5 TNP ? C6 1 HETATM 87 C C7 . TNP C 2 . ? 8.010 9.602 6.324 1.00 8.70 ? ? ? ? ? 5 TNP ? C7 1 HETATM 88 C C8 . TNP C 2 . ? 8.115 8.461 6.975 1.00 15.10 ? ? ? ? ? 5 TNP ? C8 1 HETATM 89 C C9 . TNP C 2 . ? 8.127 7.229 6.262 1.00 7.20 ? ? ? ? ? 5 TNP ? C9 1 HETATM 90 N N10 . TNP C 2 . ? 7.793 7.235 5.002 1.00 14.00 ? ? ? ? ? 5 TNP ? N10 1 HETATM 91 C C11 . TNP C 2 . ? 7.696 8.357 4.265 1.00 4.30 ? ? ? ? ? 5 TNP ? C11 1 HETATM 92 C C12 . TNP C 2 . ? 7.407 8.260 2.869 1.00 13.30 ? ? ? ? ? 5 TNP ? C12 1 HETATM 93 C C13 . TNP C 2 . ? 7.279 9.499 2.119 1.00 7.60 ? ? ? ? ? 5 TNP ? C13 1 HETATM 94 C C14 . TNP C 2 . ? 7.821 9.619 4.899 1.00 10.40 ? ? ? ? ? 5 TNP ? C14 1 HETATM 95 C C15 . TNP C 2 . ? 6.652 7.954 -1.246 1.00 14.40 ? ? ? ? ? 5 TNP ? C15 1 HETATM 96 C C16 . TNP C 2 . ? 7.301 12.046 2.031 1.00 12.20 ? ? ? ? ? 5 TNP ? C16 1 HETATM 97 C C17 . TNP C 2 . ? 7.879 12.158 4.848 1.00 14.60 ? ? ? ? ? 5 TNP ? C17 1 HETATM 98 C C18 . TNP C 2 . ? 8.360 8.464 8.534 1.00 11.30 ? ? ? ? ? 5 TNP ? C18 1 HETATM 99 C C19 . TNP C 2 . ? 7.675 5.994 4.244 1.00 16.00 ? ? ? ? ? 5 TNP ? C19 1 HETATM 100 N N1 A TNP D 2 . ? 1.040 9.505 6.028 1.00 15.00 ? ? ? ? ? 6 TNP ? N1 1 HETATM 101 N N1 B TNP D 2 . ? 0.090 7.013 1.491 1.00 6.10 ? ? ? ? ? 6 TNP ? N1 1 HETATM 102 C C2 A TNP D 2 . ? 1.204 8.828 7.152 1.00 26.40 ? ? ? ? ? 6 TNP ? C2 1 HETATM 103 C C2 B TNP D 2 . ? -0.101 6.851 0.196 1.00 1.70 ? ? ? ? ? 6 TNP ? C2 1 HETATM 104 C C3 A TNP D 2 . ? 1.110 7.438 7.249 1.00 16.80 ? ? ? ? ? 6 TNP ? C3 1 HETATM 105 C C3 B TNP D 2 . ? -0.254 7.958 -0.721 1.00 6.80 ? ? ? ? ? 6 TNP ? C3 1 HETATM 106 C C4 A TNP D 2 . ? 0.860 6.705 6.131 1.00 13.80 ? ? ? ? ? 6 TNP ? C4 1 HETATM 107 C C4 B TNP D 2 . ? -0.159 9.189 -0.237 1.00 3.60 ? ? ? ? ? 6 TNP ? C4 1 HETATM 108 C C5 A TNP D 2 . ? 0.443 6.688 3.655 1.00 20.50 ? ? ? ? ? 6 TNP ? C5 1 HETATM 109 C C5 B TNP D 2 . ? 0.213 10.717 1.738 1.00 10.50 ? ? ? ? ? 6 TNP ? C5 1 HETATM 110 C C6 A TNP D 2 . ? 0.262 7.361 2.523 1.00 2.50 ? ? ? ? ? 6 TNP ? C6 1 HETATM 111 C C6 B TNP D 2 . ? 0.365 10.872 3.027 1.00 16.80 ? ? ? ? ? 6 TNP ? C6 1 HETATM 112 C C7 A TNP D 2 . ? 0.103 9.556 1.337 1.00 9.70 ? ? ? ? ? 6 TNP ? C7 1 HETATM 113 C C7 B TNP D 2 . ? 0.622 9.851 5.297 1.00 17.60 ? ? ? ? ? 6 TNP ? C7 1 HETATM 114 C C8 A TNP D 2 . ? 0.182 10.916 1.376 1.00 11.80 ? ? ? ? ? 6 TNP ? C8 1 HETATM 115 C C8 B TNP D 2 . ? 0.700 8.690 6.071 1.00 17.10 ? ? ? ? ? 6 TNP ? C8 1 HETATM 116 C C9 A TNP D 2 . ? 0.507 11.543 2.574 1.00 8.60 ? ? ? ? ? 6 TNP ? C9 1 HETATM 117 C C9 B TNP D 2 . ? 0.683 7.453 5.451 1.00 13.90 ? ? ? ? ? 6 TNP ? C9 1 HETATM 118 N N10 A TNP D 2 . ? 0.694 10.820 3.670 1.00 14.00 ? ? ? ? ? 6 TNP ? N10 1 HETATM 119 N N10 B TNP D 2 . ? 0.498 7.382 4.160 1.00 6.00 ? ? ? ? ? 6 TNP ? N10 1 HETATM 120 C C11 A TNP D 2 . ? 0.606 9.474 3.690 1.00 10.90 ? ? ? ? ? 6 TNP ? C11 1 HETATM 121 C C11 B TNP D 2 . ? 0.375 8.438 3.340 1.00 11.20 ? ? ? ? ? 6 TNP ? C11 1 HETATM 122 C C12 A TNP D 2 . ? 0.788 8.765 4.920 1.00 5.90 ? ? ? ? ? 6 TNP ? C12 1 HETATM 123 C C12 B TNP D 2 . ? 0.185 8.233 1.934 1.00 13.60 ? ? ? ? ? 6 TNP ? C12 1 HETATM 124 C C13 A TNP D 2 . ? 0.698 7.365 4.901 1.00 7.30 ? ? ? ? ? 6 TNP ? C13 1 HETATM 125 C C13 B TNP D 2 . ? 0.077 9.413 1.116 1.00 7.50 ? ? ? ? ? 6 TNP ? C13 1 HETATM 126 C C14 A TNP D 2 . ? 0.315 8.791 2.492 1.00 10.30 ? ? ? ? ? 6 TNP ? C14 1 HETATM 127 C C14 B TNP D 2 . ? 0.456 9.744 3.902 1.00 8.30 ? ? ? ? ? 6 TNP ? C14 1 HETATM 128 C C15 A TNP D 2 . ? 1.291 6.749 8.614 1.00 9.50 ? ? ? ? ? 6 TNP ? C15 1 HETATM 129 C C15 B TNP D 2 . ? -0.509 7.661 -2.210 1.00 5.00 ? ? ? ? ? 6 TNP ? C15 1 HETATM 130 C C16 A TNP D 2 . ? 0.379 5.149 3.655 1.00 13.70 ? ? ? ? ? 6 TNP ? C16 1 HETATM 131 C C16 B TNP D 2 . ? 0.135 11.967 0.851 1.00 12.20 ? ? ? ? ? 6 TNP ? C16 1 HETATM 132 C C17 A TNP D 2 . ? -0.016 6.602 1.211 1.00 13.30 ? ? ? ? ? 6 TNP ? C17 1 HETATM 133 C C17 B TNP D 2 . ? 0.495 12.262 3.643 1.00 8.90 ? ? ? ? ? 6 TNP ? C17 1 HETATM 134 C C18 A TNP D 2 . ? -0.034 11.755 0.101 1.00 16.50 ? ? ? ? ? 6 TNP ? C18 1 HETATM 135 C C18 B TNP D 2 . ? 0.898 8.818 7.620 1.00 12.50 ? ? ? ? ? 6 TNP ? C18 1 HETATM 136 C C19 A TNP D 2 . ? 1.011 11.474 4.924 1.00 15.20 ? ? ? ? ? 6 TNP ? C19 1 HETATM 137 C C19 B TNP D 2 . ? 0.400 6.063 3.497 1.00 12.10 ? ? ? ? ? 6 TNP ? C19 1 HETATM 138 I I . IDO E 3 . ? 11.660 5.646 8.748 1.00 10.00 ? ? ? ? ? 1 IDO A I 1 HETATM 139 I I . IDO F 3 . ? 3.273 4.780 -0.612 1.00 8.20 ? ? ? ? ? 3 IDO B I 1 HETATM 140 O O . HOH G 4 . ? 8.558 7.715 14.630 1.00 23.20 ? ? ? ? ? 8 HOH ? O 1 HETATM 141 O O . HOH G 4 . ? 7.767 4.287 9.807 1.00 24.20 ? ? ? ? ? 9 HOH ? O 1 HETATM 142 O O . HOH G 4 . ? 7.998 15.805 5.733 1.00 22.70 ? ? ? ? ? 10 HOH ? O 1 HETATM 143 O O . HOH G 4 . ? 14.428 12.686 -2.714 1.00 23.60 ? ? ? ? ? 11 HOH ? O 1 HETATM 144 O O . HOH G 4 . ? 12.208 14.413 4.355 1.00 16.70 ? ? ? ? ? 12 HOH ? O 1 HETATM 145 O O . HOH G 4 . ? 7.505 9.872 14.996 1.00 21.90 ? ? ? ? ? 13 HOH ? O 1 HETATM 146 O O . HOH G 4 . ? 4.767 1.793 7.644 1.00 21.80 ? ? ? ? ? 14 HOH ? O 1 HETATM 147 O O . HOH G 4 . ? 4.905 5.623 7.877 1.00 23.30 ? ? ? ? ? 15 HOH ? O 1 HETATM 148 O O . HOH G 4 . ? 5.472 14.556 5.444 1.00 24.10 ? ? ? ? ? 16 HOH ? O 1 HETATM 149 O O . HOH G 4 . ? 4.535 17.068 4.262 1.00 15.20 ? ? ? ? ? 17 HOH ? O 1 HETATM 150 O O . HOH G 4 . ? 5.785 8.895 11.504 1.00 21.10 ? ? ? ? ? 18 HOH ? O 1 HETATM 151 O O . HOH G 4 . ? 3.615 14.707 3.294 1.00 21.40 ? ? ? ? ? 19 HOH ? O 1 HETATM 152 O O . HOH G 4 . ? 4.750 4.625 19.879 1.00 21.00 ? ? ? ? ? 20 HOH ? O 1 HETATM 153 O O . HOH G 4 . ? 8.115 3.776 7.173 1.00 15.00 ? ? ? ? ? 21 HOH ? O 1 HETATM 154 O O . HOH G 4 . ? 10.691 3.568 5.684 1.00 14.70 ? ? ? ? ? 22 HOH ? O 1 HETATM 155 O O . HOH G 4 . ? 9.335 7.747 12.243 1.00 14.40 ? ? ? ? ? 23 HOH ? O 1 HETATM 156 O O . HOH G 4 . ? 2.780 3.704 6.641 1.00 23.40 ? ? ? ? ? 24 HOH ? O 1 HETATM 157 C C . MOH H 5 . ? 11.494 4.541 1.932 1.00 23.70 ? ? ? ? ? 25 MOH ? C 1 HETATM 158 O O . MOH H 5 . ? 10.048 4.660 1.672 1.00 33.90 ? ? ? ? ? 25 MOH ? O 1 HETATM 159 C C . MOH I 5 . ? -1.697 4.899 13.386 1.00 17.80 ? ? ? ? ? 26 MOH ? C 1 HETATM 160 O O . MOH I 5 . ? -3.158 4.914 13.384 1.00 23.60 ? ? ? ? ? 26 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 138 I I ? IDO E . 0.1654 -0.0031 -0.0086 0.0867 0.0243 0.1046 ? ? ? ? ? ? 1 IDO A 139 I I ? IDO F . 0.1466 0.0000 0.0241 0.0887 0.0000 0.0668 ? ? ? ? ? ? 3 IDO B # 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 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 #