data_36544 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36544 _Entry.Title ; Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-18 _Entry.Accession_date 2025-09-17 _Entry.Last_release_date 2025-09-17 _Entry.Original_release_date 2025-09-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 R. Ichijo R. . . . 36544 2 T. Kamimura T. . . . 36544 3 G. Kawai G. . . . 36544 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 36544 fluoroquinolone . 36544 interaction . 36544 specificity . 36544 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36544 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 85 36544 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 . . 2025-11-04 . original BMRB . 36544 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36434 'Interaction between a fluoroquinolone derivative and RNAs with a single bulge' 36544 BMRB 36435 'Interaction between a fluoroquinolone derivative and RNAs with a single bulge' 36544 BMRB 36542 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36544 BMRB 36543 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36544 BMRB 36545 "Interaction between a fluoroquinolone derivative KG022 and RNAs: effect of base pairs 3' adjacent to the bulge out residues" 36544 BMRB 36587 'Solution structure of a hairpin RNA with the UUCGA loop' 36544 BMRB 36681 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36544 BMRB 36682 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT RESIDUES" 36544 BMRB 36685 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36544 BMRB 36686 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36544 BMRB 36687 "INTERACTION BETWEEN A FLUOROQUINOLONE DERIVATIVE KG022 AND RNAS: EFFECT OF BASE PAIRS 5' ADJACENT TO THE BULGE OUT ESIDUES" 36544 PDB 8I45 'BMRB Entry Tracking System' 36544 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36544 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36999159 _Citation.DOI 10.3389/fmolb.2023.1145528 _Citation.Full_citation . _Citation.Title ; Interaction between a fluoroquinolone derivative KG022 and RNAs: Effect of base pairs 3' adjacent to the bulged residues. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Mol. Biosci.' _Citation.Journal_name_full 'Frontiers in molecular biosciences' _Citation.Journal_volume 10 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2296-889X _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 1145528 _Citation.Page_last 1145528 _Citation.Year 2023 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rika Ichijo R. . . . 36544 1 2 Takashi Kamimura T. . . . 36544 1 3 Gota Kawai G. . . . 36544 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36544 _Assembly.ID 1 _Assembly.Name "Interaction between fluoroquinolone derivative KG022 and RNAs: effect base pairs 3' adjacent to bulge out" _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 'not present' _Assembly.Molecular_mass 6529.205 _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 entity_1 1 $entity_1 A A yes . . . . . . 36544 1 2 entity_53D 2 $entity_53D B A yes . . . . . . 36544 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 G 1 . A 1 G . start . . 36544 1 . 1 1 10 C 10 . A 10 C . middle . . 36544 1 . 1 1 11 G 11 . A 11 G . middle . . 36544 1 . 1 1 12 A 12 . A 12 A . middle . . 36544 1 . 1 1 13 G 13 . A 13 G . middle . . 36544 1 . 1 1 14 C 14 . A 14 C . middle . . 36544 1 . 1 1 15 G 15 . A 15 G . middle . . 36544 1 . 1 1 16 G 16 . A 16 G . middle . . 36544 1 . 1 1 17 U 17 . A 17 U . middle . . 36544 1 . 1 1 18 C 18 . A 18 C . middle . . 36544 1 . 1 1 19 C 19 . A 19 C . end . . 36544 1 . 1 1 2 G 2 . A 2 G . middle . . 36544 1 . 1 1 3 A 3 . A 3 A . middle . . 36544 1 . 1 1 4 C 4 . A 4 C . middle . . 36544 1 . 1 1 5 G 5 . A 5 G . middle . . 36544 1 . 1 1 6 C 6 . A 6 C . middle . . 36544 1 . 1 1 7 U 7 . A 7 U . middle . . 36544 1 . 1 1 8 U 8 . A 8 U . middle . . 36544 1 . 1 1 9 U 9 . A 9 U . middle . . 36544 1 . 2 2 1 53D 1 . A 20 53D . . . . 36544 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36544 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA-G-3GC-uucg _Entity.Type polymer _Entity.Polymer_common_type RNA _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGACGCUUUCGAGCGGUCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6085.648 _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 1 G . 36544 1 2 2 G . 36544 1 3 3 A . 36544 1 4 4 C . 36544 1 5 5 G . 36544 1 6 6 C . 36544 1 7 7 U . 36544 1 8 8 U . 36544 1 9 9 U . 36544 1 10 10 C . 36544 1 11 11 G . 36544 1 12 12 A . 36544 1 13 13 G . 36544 1 14 14 C . 36544 1 15 15 G . 36544 1 16 16 G . 36544 1 17 17 U . 36544 1 18 18 C . 36544 1 19 19 C . 36544 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 . G 1 1 36544 1 . G 2 2 36544 1 . A 3 3 36544 1 . C 4 4 36544 1 . G 5 5 36544 1 . C 6 6 36544 1 . U 7 7 36544 1 . U 8 8 36544 1 . U 9 9 36544 1 . C 10 10 36544 1 . G 11 11 36544 1 . A 12 12 36544 1 . G 13 13 36544 1 . C 14 14 36544 1 . G 15 15 36544 1 . G 16 16 36544 1 . U 17 17 36544 1 . C 18 18 36544 1 . C 19 19 36544 1 stop_ save_ save_entity_53D _Entity.Sf_category entity _Entity.Sf_framecode entity_53D _Entity.Entry_ID 36544 _Entity.ID 2 _Entity.BMRB_code 53D _Entity.Name 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 53D _Entity.Nonpolymer_comp_label $chem_comp_53D _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.557 _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 20 53D $chem_comp_53D 36544 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 36544 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 10090 'no natural source' . 'Mus musculus' . . . . . . . . . . . . . . . . . . . . 36544 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 36544 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36544 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_53D _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_53D _Chem_comp.Entry_ID 36544 _Chem_comp.ID 53D _Chem_comp.Provenance . _Chem_comp.Name 1-cyclopropyl-N-[3-(dimethylamino)propyl]-7-(4-ethylpiperazin-1-yl)-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 53D _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 . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C24 H34 F N5 O2' _Chem_comp.Formula_weight 443.557 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36544 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.45 mM RNA-G-3GC-uucg, 0.675 mM KG022, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 RNA-G-3GC-uucg 'natural abundance' 1 $assembly 1 $entity_1 . RNA 0.45 . . mM . . . . 36544 1 2 KG022 'natural abundance' 1 $assembly 2 $entity_53D . ligand 0.675 . . mM . . . . 36544 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36544 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36544 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 36544 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 50 . mM 36544 1 pH 6.5 . pH 36544 1 pressure 1 . atm 36544 1 temperature 288 . K 36544 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36544 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36544 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36544 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36544 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36544 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36544 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36544 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 1.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36544 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36544 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36544 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36544 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 36544 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36544 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36544 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36544 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36544 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36544 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36544 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 isotropic 36544 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36544 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.711 0.000 . 1 . . . . A 1 G H1' . 36544 1 2 . 1 . 1 1 1 G H5' H 1 3.997 0.000 . 1 . . . . A 1 G H5' . 36544 1 3 . 1 . 1 1 1 G H5'' H 1 3.899 0.000 . 1 . . . . A 1 G H5'' . 36544 1 4 . 1 . 1 1 1 G H8 H 1 7.990 0.0012 . 1 . . . . A 1 G H8 . 36544 1 5 . 1 . 1 2 2 G H1 H 1 12.580 0.0016 . 1 . . . . A 2 G H1 . 36544 1 6 . 1 . 1 2 2 G H1' H 1 5.861 0.0005 . 1 . . . . A 2 G H1' . 36544 1 7 . 1 . 1 2 2 G H8 H 1 7.472 0.0019 . 1 . . . . A 2 G H8 . 36544 1 8 . 1 . 1 3 3 A H1' H 1 6.015 0.0023 . 1 . . . . A 3 A H1' . 36544 1 9 . 1 . 1 3 3 A H2 H 1 7.805 0.0022 . 1 . . . . A 3 A H2 . 36544 1 10 . 1 . 1 3 3 A H8 H 1 7.909 0.0005 . 1 . . . . A 3 A H8 . 36544 1 11 . 1 . 1 4 4 C H1' H 1 5.678 0.0022 . 1 . . . . A 4 C H1' . 36544 1 12 . 1 . 1 4 4 C H2' H 1 4.237 0.0005 . 1 . . . . A 4 C H2' . 36544 1 13 . 1 . 1 4 4 C H3' H 1 4.383 0.000 . 1 . . . . A 4 C H3' . 36544 1 14 . 1 . 1 4 4 C H5 H 1 5.269 0.0041 . 1 . . . . A 4 C H5 . 36544 1 15 . 1 . 1 4 4 C H6 H 1 7.448 0.001 . 1 . . . . A 4 C H6 . 36544 1 16 . 1 . 1 4 4 C H41 H 1 8.058 0.0007 . 1 . . . . A 4 C H41 . 36544 1 17 . 1 . 1 4 4 C H42 H 1 7.224 0.0022 . 1 . . . . A 4 C H42 . 36544 1 18 . 1 . 1 5 5 G H1 H 1 12.470 0.0022 . 1 . . . . A 5 G H1 . 36544 1 19 . 1 . 1 5 5 G H1' H 1 5.779 0.0008 . 1 . . . . A 5 G H1' . 36544 1 20 . 1 . 1 5 5 G H8 H 1 7.954 0.0014 . 1 . . . . A 5 G H8 . 36544 1 21 . 1 . 1 6 6 C H1' H 1 5.377 0.000 . 1 . . . . A 6 C H1' . 36544 1 22 . 1 . 1 6 6 C H5 H 1 5.228 0.0025 . 1 . . . . A 6 C H5 . 36544 1 23 . 1 . 1 6 6 C H6 H 1 7.416 0.0032 . 1 . . . . A 6 C H6 . 36544 1 24 . 1 . 1 6 6 C H41 H 1 8.621 0.0007 . 1 . . . . A 6 C H41 . 36544 1 25 . 1 . 1 6 6 C H42 H 1 6.763 0.0005 . 1 . . . . A 6 C H42 . 36544 1 26 . 1 . 1 7 7 U H1' H 1 5.518 0.000 . 1 . . . . A 7 U H1' . 36544 1 27 . 1 . 1 7 7 U H3 H 1 14.300 0.0036 . 1 . . . . A 7 U H3 . 36544 1 28 . 1 . 1 7 7 U H5 H 1 5.383 0.0045 . 1 . . . . A 7 U H5 . 36544 1 29 . 1 . 1 7 7 U H6 H 1 7.759 0.0028 . 1 . . . . A 7 U H6 . 36544 1 30 . 1 . 1 8 8 U H1' H 1 5.256 0.0021 . 1 . . . . A 8 U H1' . 36544 1 31 . 1 . 1 8 8 U H2' H 1 3.713 0.0008 . 1 . . . . A 8 U H2' . 36544 1 32 . 1 . 1 8 8 U H5 H 1 5.815 0.0005 . 1 . . . . A 8 U H5 . 36544 1 33 . 1 . 1 8 8 U H6 H 1 7.759 0.0044 . 1 . . . . A 8 U H6 . 36544 1 34 . 1 . 1 9 9 U H1' H 1 6.078 0.0016 . 1 . . . . A 9 U H1' . 36544 1 35 . 1 . 1 9 9 U H2' H 1 4.654 0.0017 . 1 . . . . A 9 U H2' . 36544 1 36 . 1 . 1 9 9 U H3' H 1 3.977 0.0025 . 1 . . . . A 9 U H3' . 36544 1 37 . 1 . 1 9 9 U H5 H 1 5.838 0.0035 . 1 . . . . A 9 U H5 . 36544 1 38 . 1 . 1 9 9 U H6 H 1 7.983 0.0025 . 1 . . . . A 9 U H6 . 36544 1 39 . 1 . 1 10 10 C H1' H 1 5.906 0.0029 . 1 . . . . A 10 C H1' . 36544 1 40 . 1 . 1 10 10 C H2' H 1 4.079 0.000 . 1 . . . . A 10 C H2' . 36544 1 41 . 1 . 1 10 10 C H3' H 1 4.454 0.0005 . 1 . . . . A 10 C H3' . 36544 1 42 . 1 . 1 10 10 C H4' H 1 3.724 0.0022 . 1 . . . . A 10 C H4' . 36544 1 43 . 1 . 1 10 10 C H5 H 1 6.106 0.0013 . 1 . . . . A 10 C H5 . 36544 1 44 . 1 . 1 10 10 C H5' H 1 3.582 0.002 . 1 . . . . A 10 C H5' . 36544 1 45 . 1 . 1 10 10 C H5'' H 1 2.672 0.0034 . 1 . . . . A 10 C H5'' . 36544 1 46 . 1 . 1 10 10 C H6 H 1 7.646 0.0016 . 1 . . . . A 10 C H6 . 36544 1 47 . 1 . 1 10 10 C H41 H 1 7.123 0.0007 . 1 . . . . A 10 C H41 . 36544 1 48 . 1 . 1 10 10 C H42 H 1 6.365 0.0027 . 1 . . . . A 10 C H42 . 36544 1 49 . 1 . 1 11 11 G H1 H 1 9.588 0.0009 . 1 . . . . A 11 G H1 . 36544 1 50 . 1 . 1 11 11 G H1' H 1 5.946 0.000 . 1 . . . . A 11 G H1' . 36544 1 51 . 1 . 1 11 11 G H8 H 1 7.850 0.0007 . 1 . . . . A 11 G H8 . 36544 1 52 . 1 . 1 12 12 A H1' H 1 5.673 0.002 . 1 . . . . A 12 A H1' . 36544 1 53 . 1 . 1 12 12 A H2 H 1 7.408 0.001 . 1 . . . . A 12 A H2 . 36544 1 54 . 1 . 1 12 12 A H8 H 1 8.627 0.0014 . 1 . . . . A 12 A H8 . 36544 1 55 . 1 . 1 13 13 G H1 H 1 13.190 0.0018 . 1 . . . . A 13 G H1 . 36544 1 56 . 1 . 1 13 13 G H1' H 1 5.736 0.0017 . 1 . . . . A 13 G H1' . 36544 1 57 . 1 . 1 13 13 G H8 H 1 7.313 0.0009 . 1 . . . . A 13 G H8 . 36544 1 58 . 1 . 1 14 14 C H1' H 1 5.734 0.0015 . 1 . . . . A 14 C H1' . 36544 1 59 . 1 . 1 14 14 C H2' H 1 3.734 0.0017 . 1 . . . . A 14 C H2' . 36544 1 60 . 1 . 1 14 14 C H5 H 1 5.344 0.002 . 1 . . . . A 14 C H5 . 36544 1 61 . 1 . 1 14 14 C H6 H 1 7.349 0.0011 . 1 . . . . A 14 C H6 . 36544 1 62 . 1 . 1 14 14 C H41 H 1 8.262 0.0033 . 1 . . . . A 14 C H41 . 36544 1 63 . 1 . 1 14 14 C H42 H 1 7.222 0.0015 . 1 . . . . A 14 C H42 . 36544 1 64 . 1 . 1 15 15 G H1' H 1 5.964 0.0024 . 1 . . . . A 15 G H1' . 36544 1 65 . 1 . 1 15 15 G H2' H 1 4.814 0.000 . 1 . . . . A 15 G H2' . 36544 1 66 . 1 . 1 15 15 G H8 H 1 8.066 0.0015 . 1 . . . . A 15 G H8 . 36544 1 67 . 1 . 1 16 16 G H1 H 1 12.300 0.0033 . 1 . . . . A 16 G H1 . 36544 1 68 . 1 . 1 16 16 G H1' H 1 5.424 0.000 . 1 . . . . A 16 G H1' . 36544 1 69 . 1 . 1 16 16 G H8 H 1 7.925 0.001 . 1 . . . . A 16 G H8 . 36544 1 70 . 1 . 1 17 17 U H1' H 1 5.501 0.0012 . 1 . . . . A 17 U H1' . 36544 1 71 . 1 . 1 17 17 U H3 H 1 14.500 0.0005 . 1 . . . . A 17 U H3 . 36544 1 72 . 1 . 1 17 17 U H5 H 1 5.061 0.0009 . 1 . . . . A 17 U H5 . 36544 1 73 . 1 . 1 17 17 U H6 H 1 7.780 0.003 . 1 . . . . A 17 U H6 . 36544 1 74 . 1 . 1 18 18 C H1' H 1 5.569 0.0007 . 1 . . . . A 18 C H1' . 36544 1 75 . 1 . 1 18 18 C H5 H 1 5.664 0.0019 . 1 . . . . A 18 C H5 . 36544 1 76 . 1 . 1 18 18 C H6 H 1 7.882 0.0039 . 1 . . . . A 18 C H6 . 36544 1 77 . 1 . 1 18 18 C H41 H 1 8.505 0.001 . 1 . . . . A 18 C H41 . 36544 1 78 . 1 . 1 18 18 C H42 H 1 7.029 0.0012 . 1 . . . . A 18 C H42 . 36544 1 79 . 1 . 1 19 19 C H1' H 1 5.671 0.0041 . 1 . . . . A 19 C H1' . 36544 1 80 . 1 . 1 19 19 C H2' H 1 4.409 0.0045 . 1 . . . . A 19 C H2' . 36544 1 81 . 1 . 1 19 19 C H3' H 1 4.335 0.000 . 1 . . . . A 19 C H3' . 36544 1 82 . 1 . 1 19 19 C H5 H 1 5.510 0.0017 . 1 . . . . A 19 C H5 . 36544 1 83 . 1 . 1 19 19 C H6 H 1 7.666 0.0043 . 1 . . . . A 19 C H6 . 36544 1 84 . 1 . 1 19 19 C H41 H 1 8.274 0.0023 . 1 . . . . A 19 C H41 . 36544 1 85 . 1 . 1 19 19 C H42 H 1 6.996 0.0014 . 1 . . . . A 19 C H42 . 36544 1 stop_ save_