data_17094 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17094 _Entry.Title ; NMR and molecular modeling studies of the interaction of berenil and pentamidine with d(CGCAAATTTGCG)2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-02 _Entry.Accession_date 2010-08-02 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Terence Jenkins . C. . 17094 2 Andrew Lane . N. . 17094 3 Stephen Neidle . . . 17094 4 David Brown . G. . 17094 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 1 17094 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'kinetic rates' 1 17094 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-11-10 2010-08-02 original author . 17094 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17094 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8504811 _Citation.Full_citation . _Citation.Title 'NMR and molecular modeling studies of the interaction of berenil and pentamidine with d(CGCAAATTTGCG)2' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 213 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1175 _Citation.Page_last 1184 _Citation.Year 1993 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Terence Jenkins . C. . 17094 1 2 Andrew Lane . N. . 17094 1 3 Stephen Neidle . . . 17094 1 4 David Brown . G. . 17094 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17094 _Assembly.ID 1 _Assembly.Name 'DNA 1/berenil complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'DNA 1' 1 $DNA_1 A . yes native no no . . . 17094 1 2 berenil 2 $BRN A . yes native no no . . . 17094 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_1 _Entity.Entry_ID 17094 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGCAAATTTGCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BRN _Entity.Nonpolymer_comp_label $chem_comp_BRN _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 17094 1 2 . DG . 17094 1 3 . DC . 17094 1 4 . DA . 17094 1 5 . DA . 17094 1 6 . DA . 17094 1 7 . DT . 17094 1 8 . DT . 17094 1 9 . DT . 17094 1 10 . DG . 17094 1 11 . DC . 17094 1 12 . DG . 17094 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 17094 1 . DG 2 2 17094 1 . DC 3 3 17094 1 . DA 4 4 17094 1 . DA 5 5 17094 1 . DA 6 6 17094 1 . DT 7 7 17094 1 . DT 8 8 17094 1 . DT 9 9 17094 1 . DG 10 10 17094 1 . DC 11 11 17094 1 . DG 12 12 17094 1 stop_ save_ save_BRN _Entity.Sf_category entity _Entity.Sf_framecode BRN _Entity.Entry_ID 17094 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name BRN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BRN _Entity.Nonpolymer_comp_label $chem_comp_BRN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BRN . 17094 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17094 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17094 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17094 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17094 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BRN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BRN _Chem_comp.Entry_ID 17094 _Chem_comp.ID BRN _Chem_comp.Provenance . _Chem_comp.Name BERENIL _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BRN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BRN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H15 N7' _Chem_comp.Formula_weight 281.316 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D63 _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:15:10 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1C(=N)N)N/N=N/c2ccc(cc2)C(=N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17094 BRN c1cc(ccc1C(=N)N)NN=Nc2ccc(cc2)C(=N)N SMILES 'OpenEye OEToolkits' 1.5.0 17094 BRN InChI=1/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/f/h15,17,19H,16,18H2/b15-13+,17-14?,21-20+ InChI InChI 1.02b 17094 BRN NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1 SMILES CACTVS 3.341 17094 BRN NC(=N)c1ccc(NN=Nc2ccc(cc2)C(N)=N)cc1 SMILES_CANONICAL CACTVS 3.341 17094 BRN N(=N/Nc1ccc(cc1)C(=[N@H])N)\c2ccc(C(=[N@H])N)cc2 SMILES ACDLabs 10.04 17094 BRN XNYZHCFCZNMTFY-GDKXZILXDK InChIKey InChI 1.02b 17094 BRN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide 'SYSTEMATIC NAME' ACDLabs 10.04 17094 BRN 4-[(2E)-2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17094 BRN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . . . . . . . 7.929 . 24.390 . 71.662 . -1.046 -0.000 2.373 . . 17094 BRN C1' . C1' . . C . . N 0 . . . . . . . . . . 7.298 . 21.929 . 75.468 . -1.037 0.000 -2.350 . . 17094 BRN C2 . C2 . . C . . N 0 . . . . . . . . . . 7.449 . 25.373 . 70.790 . -1.734 -0.001 3.582 . . 17094 BRN C2' . C2' . . C . . N 0 . . . . . . . . . . 8.644 . 21.605 . 75.592 . -1.745 0.000 -3.555 . . 17094 BRN C3 . C3 . . C . . N 0 . . . . . . . . . . 8.190 . 25.714 . 69.683 . -1.039 -0.001 4.771 . . 17094 BRN C3' . C3' . . C . . N 0 . . . . . . . . . . 9.063 . 20.894 . 76.685 . -1.065 0.000 -4.751 . . 17094 BRN C4 . C4 . . C . . N 0 . . . . . . . . . . 9.390 . 25.101 . 69.404 . 0.356 -0.000 4.762 . . 17094 BRN C4' . C4' . . C . . N 0 . . . . . . . . . . 8.161 . 20.467 . 77.648 . 0.330 -0.000 -4.761 . . 17094 BRN C5 . C5 . . C . . N 0 . . . . . . . . . . 9.846 . 24.122 . 70.282 . 1.044 0.004 3.547 . . 17094 BRN C5' . C5' . . C . . N 0 . . . . . . . . . . 6.830 . 20.792 . 77.524 . 1.038 -0.001 -3.557 . . 17094 BRN C6 . C6 . . C . . N 0 . . . . . . . . . . 9.129 . 23.765 . 71.414 . 0.345 -0.000 2.361 . . 17094 BRN C6' . C6' . . C . . N 0 . . . . . . . . . . 6.389 . 21.531 . 76.431 . 0.359 0.005 -2.360 . . 17094 BRN C7 . C7 . . C . . N 0 . . . . . . . . . . 10.125 . 25.458 . 68.291 . 1.105 -0.000 6.037 . . 17094 BRN C7' . C7' . . C . . N 0 . . . . . . . . . . 8.570 . 19.732 . 78.735 . 1.060 -0.000 -6.048 . . 17094 BRN H2 . H2 . . H . . N 0 . . . . . . . . . . 6.486 . 25.879 . 70.975 . -2.814 -0.001 3.588 . . 17094 BRN H2' . H2' . . H . . N 0 . . . . . . . . . . 9.376 . 21.910 . 74.826 . -2.825 0.000 -3.547 . . 17094 BRN H3 . H3 . . H . . N 0 . . . . . . . . . . 7.813 . 26.496 . 69.003 . -1.573 -0.001 5.710 . . 17094 BRN H3' . H3' . . H . . N 0 . . . . . . . . . . 10.136 . 20.663 . 76.790 . -1.612 0.001 -5.683 . . 17094 BRN H5 . H5 . . H . . N 0 . . . . . . . . . . 10.803 . 23.614 . 70.074 . 2.124 0.004 3.538 . . 17094 BRN H5' . H5' . . H . . N 0 . . . . . . . . . . 6.118 . 20.460 . 78.298 . 2.118 -0.002 -3.565 . . 17094 BRN H6 . H6 . . H . . N 0 . . . . . . . . . . 9.507 . 22.995 . 72.107 . 0.876 -0.001 1.421 . . 17094 BRN H6' . H6' . . H . . N 0 . . . . . . . . . . 5.324 . 21.800 . 76.328 . 0.906 0.005 -1.429 . . 17094 BRN HA . HA . . H . . N 0 . . . . . . . . . . 10.952 . 23.681 . 68.169 . -0.507 -0.000 7.178 . . 17094 BRN HA' . HA' . . H . . N 0 . . . . . . . . . . 10.323 . 18.658 . 78.801 . 0.879 -0.000 -8.015 . . 17094 BRN HB1 . HB1 . . H . . N 0 . . . . . . . . . . 10.502 . 26.988 . 66.934 . 2.975 0.000 6.864 . . 17094 BRN HB'1 . HB'1 . . H . . N 0 . . . . . . . . . . 7.961 . 18.374 . 80.204 . 2.918 -0.001 -6.901 . . 17094 BRN HB2 . HB2 . . H . . N 0 . . . . . . . . . . 10.118 . 27.414 . 68.491 . 2.962 -0.004 5.184 . . 17094 BRN HB'2 . HB'2 . . H . . N 0 . . . . . . . . . . 7.233 . 18.287 . 78.719 . 2.930 -0.001 -5.221 . . 17094 BRN HN1 . HN1 . . H . . N 0 . . . . . . . . . . 6.276 . 23.644 . 72.442 . -2.722 -0.000 1.178 . . 17094 BRN N . N . . N . . N 0 . . . . . . . . . . 7.631 . 23.326 . 73.770 . -1.060 -0.000 -0.046 . . 17094 BRN N1 . N1 . . N . . N 0 . . . . . . . . . . 7.138 . 24.078 . 72.774 . -1.752 -0.000 1.171 . . 17094 BRN N1' . N1' . . N . . N 0 . . . . . . . . . . 6.722 . 22.693 . 74.401 . -1.713 0.000 -1.159 . . 17094 BRN NA . NA . . N . . N 0 . . . . . . . . . . 11.118 . 24.626 . 67.822 . 0.462 0.000 7.171 . . 17094 BRN NA' . NA' . . N . . N 0 . . . . . . . . . . 9.923 . 19.578 . 78.988 . 0.401 -0.000 -7.171 . . 17094 BRN NB . NB . . N . . N 0 . . . . . . . . . . 9.959 . 26.725 . 67.757 . 2.484 -0.000 6.027 . . 17094 BRN NB' . NB' . . N . . N 0 . . . . . . . . . . 7.658 . 18.920 . 79.398 . 2.439 -0.001 -6.058 . . 17094 BRN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 C2 . . 1 . 17094 BRN 2 . SING C1 C6 . . 2 . 17094 BRN 3 . SING C1 N1 . . 3 . 17094 BRN 4 . SING C2 C3 . . 4 . 17094 BRN 5 . SING C2 H2 . . 5 . 17094 BRN 6 . DOUB C3 C4 . . 6 . 17094 BRN 7 . SING C3 H3 . . 7 . 17094 BRN 8 . SING C4 C5 . . 8 . 17094 BRN 9 . SING C4 C7 . . 9 . 17094 BRN 10 . DOUB C5 C6 . . 10 . 17094 BRN 11 . SING C5 H5 . . 11 . 17094 BRN 12 . SING C6 H6 . . 12 . 17094 BRN 13 . DOUB C7 NA . . 13 . 17094 BRN 14 . SING C7 NB . . 14 . 17094 BRN 15 . SING NA HA . . 15 . 17094 BRN 16 . SING NB HB1 . . 16 . 17094 BRN 17 . SING NB HB2 . . 17 . 17094 BRN 18 . SING N1 N . . 18 . 17094 BRN 19 . SING N1 HN1 . . 19 . 17094 BRN 20 . DOUB N N1' . . 20 . 17094 BRN 21 . SING N1' C1' . . 21 . 17094 BRN 22 . DOUB C1' C2' . . 22 . 17094 BRN 23 . SING C1' C6' . . 23 . 17094 BRN 24 . SING C2' C3' . . 24 . 17094 BRN 25 . SING C2' H2' . . 25 . 17094 BRN 26 . DOUB C3' C4' . . 26 . 17094 BRN 27 . SING C3' H3' . . 27 . 17094 BRN 28 . SING C4' C5' . . 28 . 17094 BRN 29 . SING C4' C7' . . 29 . 17094 BRN 30 . DOUB C5' C6' . . 30 . 17094 BRN 31 . SING C5' H5' . . 31 . 17094 BRN 32 . SING C6' H6' . . 32 . 17094 BRN 33 . DOUB C7' NA' . . 33 . 17094 BRN 34 . SING C7' NB' . . 34 . 17094 BRN 35 . SING NA' HA' . . 35 . 17094 BRN 36 . SING NB' HB'1 . . 36 . 17094 BRN 37 . SING NB' HB'2 . . 37 . 17094 BRN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17094 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DNA 1' 'natural abundance' . . 1 $DNA_1 . . 1.0 . . mM . . . . 17094 1 2 berenil 'natural abundance' . . 2 $BRN . . . 0 1200 uM . . . . 17094 1 3 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17094 1 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 17094 1 5 EDTA 'natural abundance' . . . . . . 0.2 . . mM . . . . 17094 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17094 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pD 7.0 . pH 17094 1 pressure 1 . atm 17094 1 temperature 303 . K 17094 1 stop_ save_ ############################ # Computer software used # ############################ save_NUCFIT _Software.Sf_category software _Software.Sf_framecode NUCFIT _Software.Entry_ID 17094 _Software.ID 1 _Software.Name NUCFIT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Lane, A.N. 1990)' . . 17094 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NOE processing' 17094 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 17094 _Software.ID 2 _Software.Name X-PLOR _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 17094 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17094 2 stop_ save_ save_AMPAC _Software.Sf_category software _Software.Sf_framecode AMPAC _Software.Entry_ID 17094 _Software.ID 3 _Software.Name AMPAC _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Quantum Chemistry Program Exchange, QCPE-506)' . . 17094 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17094 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17094 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17094 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17094 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AM . 400 . . . 17094 1 2 spectrometer_2 Varian Unity . 600 . . . 17094 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17094 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17094 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17094 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 isotropic 17094 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $NUCFIT . . 17094 1 2 $X-PLOR . . 17094 1 3 $AMPAC . . 17094 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . k1 400 . . . 'MM-1 s-1' . . . . . 17094 1 stop_ save_