data_4392 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4392 _Entry.Title ; Binding of AR-1-144, a tri-imidazole DNA minor groove binder, to CCGG sequence analyzed by NMR spectroscopy ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 1999-09-08 _Entry.Accession_date 1999-09-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 X. Yang . -L. . 4392 2 C. Kaenzig . . . 4392 3 M. Lee . . . 4392 4 A. Wang . H.-J. . 4392 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 4392 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 104 4392 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 3 . . 2013-08-09 1999-09-08 update BMRB 'update ligand based PDB entry 1CYZ' 4392 2 . . 2010-07-19 1999-09-08 update BMRB 'update DNA residue label to two-letter code' 4392 1 . . 2007-07-13 1999-09-08 original author 'original release' 4392 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1CYZ . 4392 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4392 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99398329 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Yang, X-L., Kaenzig, C., Lee, M., and Wang, A. H.-J., "Binding of AR-1-144, a tri-imidazole DNA minor groove binder, to CCGG sequence analyzed by NMR spectroscopy," Eur. J. Biochem. 263, 646-655 (1999). ; _Citation.Title ; Binding of AR-1-144, a tri-imidazole DNA minor groove binder, to CCGG sequence analyzed by NMR spectroscop ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 263 _Citation.Journal_issue 3 _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 646 _Citation.Page_last 655 _Citation.Year 1999 _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 X. Yang . -L. . 4392 1 2 C. Kaenzig . . . 4392 1 3 M. Lee . . . 4392 1 4 A. Wang . H.-J. . 4392 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Anticancer drug' 4392 1 'DNA structure' 4392 1 'drug design' 4392 1 'Sequence specific recognition' 4392 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_MGB _Assembly.Sf_category assembly _Assembly.Sf_framecode MGB _Assembly.Entry_ID 4392 _Assembly.ID 1 _Assembly.Name 'DNA minor groove binder' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4392 1 stop_ 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 strand A' 1 $DNA_strand . . yes native . . . . . 4392 1 2 'DNA strand B' 1 $DNA_strand . . yes native . . . . . 4392 1 3 AR-1-144 2 $entity_AR1 . . no native . . . . . 4392 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DNA minor groove binder' system 4392 1 MGB abbreviation 4392 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_strand _Entity.Sf_category entity _Entity.Sf_framecode DNA_strand _Entity.Entry_ID 4392 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA strand' _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 GAACCGGTTC _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DNA strand' abbreviation 4392 1 'DNA strand' common 4392 1 none variant 4392 1 stop_ 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 . DG . 4392 1 2 . DA . 4392 1 3 . DA . 4392 1 4 . DC . 4392 1 5 . DC . 4392 1 6 . DG . 4392 1 7 . DG . 4392 1 8 . DT . 4392 1 9 . DT . 4392 1 10 . DC . 4392 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 . DG 1 1 4392 1 . DA 2 2 4392 1 . DA 3 3 4392 1 . DC 4 4 4392 1 . DC 5 5 4392 1 . DG 6 6 4392 1 . DG 7 7 4392 1 . DT 8 8 4392 1 . DT 9 9 4392 1 . DC 10 10 4392 1 stop_ save_ save_entity_AR1 _Entity.Sf_category entity _Entity.Sf_framecode entity_AR1 _Entity.Entry_ID 4392 _Entity.ID 2 _Entity.BMRB_code AR1 _Entity.Name (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID AR1 _Entity.Nonpolymer_comp_label $chem_comp_AR1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 486.508 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM BMRB 4392 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM BMRB 4392 2 AR1 'Three letter code' 4392 2 stop_ 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 AR1 $chem_comp_AR1 4392 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 AR1 C1 4392 2 2 1 AR1 C11 4392 2 3 1 AR1 C12 4392 2 4 1 AR1 C13 4392 2 5 1 AR1 C1T 4392 2 6 1 AR1 C2 4392 2 7 1 AR1 C2T 4392 2 8 1 AR1 C3 4392 2 9 1 AR1 C31 4392 2 10 1 AR1 C32 4392 2 11 1 AR1 C33 4392 2 12 1 AR1 C51 4392 2 13 1 AR1 C52 4392 2 14 1 AR1 C53 4392 2 15 1 AR1 CA 4392 2 16 1 AR1 CMT 4392 2 17 1 AR1 CN1 4392 2 18 1 AR1 CN2 4392 2 19 1 AR1 CN3 4392 2 20 1 AR1 CNT 4392 2 21 1 AR1 H1T1 4392 2 22 1 AR1 H1T2 4392 2 23 1 AR1 H2T1 4392 2 24 1 AR1 H2T2 4392 2 25 1 AR1 H51 4392 2 26 1 AR1 H52 4392 2 27 1 AR1 H53 4392 2 28 1 AR1 HA 4392 2 29 1 AR1 HMT1 4392 2 30 1 AR1 HMT2 4392 2 31 1 AR1 HMT3 4392 2 32 1 AR1 HN1 4392 2 33 1 AR1 HN11 4392 2 34 1 AR1 HN12 4392 2 35 1 AR1 HN13 4392 2 36 1 AR1 HN2 4392 2 37 1 AR1 HN21 4392 2 38 1 AR1 HN22 4392 2 39 1 AR1 HN23 4392 2 40 1 AR1 HN3 4392 2 41 1 AR1 HN31 4392 2 42 1 AR1 HN32 4392 2 43 1 AR1 HN33 4392 2 44 1 AR1 HNT 4392 2 45 1 AR1 HNT1 4392 2 46 1 AR1 HNT2 4392 2 47 1 AR1 HNT3 4392 2 48 1 AR1 HT 4392 2 49 1 AR1 N1 4392 2 50 1 AR1 N2 4392 2 51 1 AR1 N21 4392 2 52 1 AR1 N22 4392 2 53 1 AR1 N23 4392 2 54 1 AR1 N3 4392 2 55 1 AR1 N3T 4392 2 56 1 AR1 N41 4392 2 57 1 AR1 N42 4392 2 58 1 AR1 N43 4392 2 59 1 AR1 NT 4392 2 60 1 AR1 O1 4392 2 61 1 AR1 O2 4392 2 62 1 AR1 O3 4392 2 63 1 AR1 OA 4392 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 4392 _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_strand . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4392 1 2 2 $entity_AR1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4392 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 4392 _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_strand . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4392 1 2 2 $entity_AR1 . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4392 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AR1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AR1 _Chem_comp.Entry_ID 4392 _Chem_comp.ID AR1 _Chem_comp.Provenance PDB _Chem_comp.Name (2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-1H-IMIDAZOLE-2-CARBONYL)-AMINO]-1-METHYL-1H-IMIDAZOLE-2-CARBONYL}-AMINO)-1-METHYL-1H-IMIDAZOLE-2-CARBONYL]-AMINO}-ETHYL)-DIMETHYL-AMMONIUM _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AR1 _Chem_comp.PDB_code AR1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AR1 _Chem_comp.Number_atoms_all 63 _Chem_comp.Number_atoms_nh 35 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1 _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 'TRI-IMIDAZOLE DNA MINOR GROOVE BINDER; AR-1-144' _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H28 N11 O4' _Chem_comp.Formula_weight 486.508 _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 1CYZ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O SMILES 'OpenEye OEToolkits' 1.5.0 4392 AR1 Cn1cc(nc1C(=O)Nc2cn(c(n2)C(=O)Nc3cn(c(n3)C(=O)NCC[NH+](C)C)C)C)NC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4392 AR1 Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C SMILES CACTVS 3.341 4392 AR1 Cn1cc(NC=O)nc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(n3)C(=O)NCC[NH+](C)C SMILES_CANONICAL CACTVS 3.341 4392 AR1 InChI=1S/C20H27N11O4/c1-28(2)7-6-21-18(33)15-24-13(9-30(15)4)26-20(35)17-25-14(10-31(17)5)27-19(34)16-23-12(22-11-32)8-29(16)3/h8-11H,6-7H2,1-5H3,(H,21,33)(H,22,32)(H,26,35)(H,27,34)/p+1 InChI InChI 1.03 4392 AR1 O=C(c1nc(NC=O)cn1C)Nc3nc(C(=O)Nc2nc(C(=O)NCC[NH+](C)C)n(c2)C)n(c3)C SMILES ACDLabs 10.04 4392 AR1 PFRKDKQPQSBYQX-UHFFFAOYSA-O InChIKey InChI 1.03 4392 AR1 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 2-[[4-[[4-[(4-formamido-1-methyl-imidazol-2-yl)carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]-1-methyl-imidazol-2-yl]carbonylamino]ethyl-dimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4392 AR1 2-({[4-({[4-({[4-(formylamino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-1-methyl-1H-imidazol-2-yl]carbonyl}amino)-N,N-dimethylethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 4392 AR1 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 CA CA CA CA . C . . N 0 . . . 1 no no . . . . 9.700 . 3.529 . 9.439 . 8.427 -4.340 0.040 1 . 4392 AR1 OA OA OA OA . O . . N 0 . . . 1 no no . . . . 10.202 . 3.923 . 8.388 . 9.394 -3.608 0.012 2 . 4392 AR1 N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 10.277 . 2.692 . 10.306 . 7.185 -3.817 0.043 3 . 4392 AR1 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 11.598 . 2.149 . 10.179 . 7.010 -2.425 0.014 4 . 4392 AR1 N21 N21 N21 N21 . N . . N 0 . . . 1 yes no . . . . 12.198 . 1.413 . 11.128 . 5.841 -1.784 0.014 5 . 4392 AR1 C31 C31 C31 C31 . C . . N 0 . . . 1 yes no . . . . 13.471 . 1.164 . 10.763 . 6.059 -0.485 -0.012 6 . 4392 AR1 N41 N41 N41 N41 . N . . N 0 . . . 1 yes no . . . . 13.669 . 1.761 . 9.549 . 7.408 -0.273 -0.038 7 . 4392 AR1 CN1 CN1 CN1 CN1 . C . . N 0 . . . 1 no no . . . . 14.923 . 1.786 . 8.777 . 8.085 1.026 -0.074 8 . 4392 AR1 C51 C51 C51 C51 . C . . N 0 . . . 1 yes no . . . . 12.489 . 2.354 . 9.188 . 8.006 -1.496 -0.018 9 . 4392 AR1 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 14.460 . 0.428 . 11.575 . 5.022 0.562 -0.021 10 . 4392 AR1 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 15.634 . 0.365 . 11.223 . 5.343 1.735 -0.045 11 . 4392 AR1 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 13.942 . -0.284 . 12.595 . 3.719 0.220 -0.002 12 . 4392 AR1 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 14.649 . -1.198 . 13.439 . 2.732 1.216 -0.011 13 . 4392 AR1 N22 N22 N22 N22 . N . . N 0 . . . 1 yes no . . . . 14.061 . -2.003 . 14.349 . 1.415 1.011 -0.001 14 . 4392 AR1 C32 C32 C32 C32 . C . . N 0 . . . 1 yes no . . . . 14.996 . -2.661 . 15.046 . 0.795 2.174 -0.010 15 . 4392 AR1 N42 N42 N42 N42 . N . . N 0 . . . 1 yes no . . . . 16.208 . -2.260 . 14.541 . 1.735 3.165 -0.036 16 . 4392 AR1 CN2 CN2 CN2 CN2 . C . . N 0 . . . 1 no no . . . . 17.527 . -2.737 . 14.962 . 1.479 4.607 -0.060 17 . 4392 AR1 C52 C52 C52 C52 . C . . N 0 . . . 1 yes no . . . . 15.976 . -1.355 . 13.545 . 2.955 2.560 -0.037 18 . 4392 AR1 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 14.739 . -3.460 . 16.258 . -0.664 2.372 0.001 19 . 4392 AR1 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 15.681 . -3.760 . 16.983 . -1.126 3.498 -0.015 20 . 4392 AR1 N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 13.490 . -3.935 . 16.444 . -1.489 1.306 0.027 21 . 4392 AR1 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 13.100 . -4.807 . 17.523 . -2.878 1.495 0.037 22 . 4392 AR1 N23 N23 N23 N23 . N . . N 0 . . . 1 yes no . . . . 11.905 . -5.435 . 17.637 . -3.798 0.529 0.058 23 . 4392 AR1 C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . 11.843 . -6.074 . 18.812 . -4.998 1.073 0.064 24 . 4392 AR1 N43 N43 N43 N43 . N . . N 0 . . . 1 yes no . . . . 13.016 . -5.831 . 19.469 . -4.857 2.432 0.039 25 . 4392 AR1 CN3 CN3 CN3 CN3 . C . . N 0 . . . 1 no no . . . . 13.374 . -6.266 . 20.828 . -5.939 3.419 0.031 26 . 4392 AR1 C53 C53 C53 C53 . C . . N 0 . . . 1 yes no . . . . 13.786 . -5.063 . 18.654 . -3.521 2.696 0.023 27 . 4392 AR1 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 10.778 . -6.968 . 19.271 . -6.275 0.341 0.089 28 . 4392 AR1 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.919 . -7.534 . 20.351 . -7.327 0.952 0.088 29 . 4392 AR1 NT NT NT NT . N . . N 0 . . . 1 no no . . . . 9.760 . -7.236 . 18.433 . -6.279 -1.007 0.112 30 . 4392 AR1 C1T C1T C1T C1T . C . . N 0 . . . 1 no no . . . . 8.752 . -8.236 . 18.772 . -7.550 -1.736 0.137 31 . 4392 AR1 C2T C2T C2T C2T . C . . N 0 . . . 1 no no . . . . 7.675 . -7.648 . 19.742 . -7.274 -3.241 0.160 32 . 4392 AR1 N3T N3T N3T N3T . N . . N 1 . . . 1 no no . . . . 8.026 . -8.006 . 21.150 . -8.548 -3.971 0.185 33 . 4392 AR1 CNT CNT CNT CNT . C . . N 0 . . . 1 no no . . . . 7.636 . -7.023 . 22.175 . -9.276 -3.729 -1.068 34 . 4392 AR1 CMT CMT CMT CMT . C . . N 0 . . . 1 no no . . . . 7.653 . -9.376 . 21.552 . -8.285 -5.409 0.328 35 . 4392 AR1 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 8.732 . 3.908 . 9.756 . 8.562 -5.412 0.062 36 . 4392 AR1 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.757 . 2.488 . 11.140 . 6.412 -4.402 0.065 37 . 4392 AR1 HN11 HN11 HN11 1HN1 . H . . N 0 . . . 0 no no . . . . 15.662 . 2.388 . 9.308 . 8.240 1.326 -1.110 38 . 4392 AR1 HN12 HN12 HN12 2HN1 . H . . N 0 . . . 0 no no . . . . 14.746 . 2.222 . 7.793 . 7.469 1.770 0.431 39 . 4392 AR1 HN13 HN13 HN13 3HN1 . H . . N 0 . . . 0 no no . . . . 15.303 . 0.771 . 8.659 . 9.048 0.948 0.430 40 . 4392 AR1 H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 12.277 . 2.802 . 8.229 . 9.068 -1.693 -0.026 41 . 4392 AR1 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 12.953 . -0.255 . 12.728 . 3.463 -0.716 0.017 42 . 4392 AR1 HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 17.540 . -3.826 . 14.920 . 1.407 4.946 -1.093 43 . 4392 AR1 HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 17.722 . -2.403 . 15.980 . 0.544 4.819 0.459 44 . 4392 AR1 HN23 HN23 HN23 3HN2 . H . . N 0 . . . 0 no no . . . . 18.289 . -2.339 . 14.291 . 2.297 5.129 0.437 45 . 4392 AR1 H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 16.724 . -0.884 . 12.925 . 3.916 3.051 -0.054 46 . 4392 AR1 HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 12.790 . -3.756 . 15.748 . -1.121 0.409 0.040 47 . 4392 AR1 HN31 HN31 HN31 1HN3 . H . . N 0 . . . 0 no no . . . . 12.624 . -5.893 . 21.530 . -6.216 3.646 -0.998 48 . 4392 AR1 HN32 HN32 HN32 2HN3 . H . . N 0 . . . 0 no no . . . . 14.350 . -5.866 . 21.098 . -6.803 3.016 0.560 49 . 4392 AR1 HN33 HN33 HN33 3HN3 . H . . N 0 . . . 0 no no . . . . 13.399 . -7.354 . 20.870 . -5.603 4.330 0.527 50 . 4392 AR1 H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . 14.793 . -4.758 . 18.872 . -3.059 3.672 0.002 51 . 4392 AR1 HT HT HT HT . H . . N 0 . . . 1 no no . . . . 9.723 . -6.820 . 17.513 . -5.440 -1.494 0.113 52 . 4392 AR1 H1T1 H1T1 H1T1 1H1T . H . . N 0 . . . 0 no no . . . . 9.283 . -9.027 . 19.322 . -8.112 -1.455 1.027 53 . 4392 AR1 H1T2 H1T2 H1T2 2H1T . H . . N 0 . . . 0 no no . . . . 8.363 . -8.627 . 17.802 . -8.129 -1.486 -0.752 54 . 4392 AR1 H2T1 H2T1 H2T1 1H2T . H . . N 0 . . . 0 no no . . . . 6.659 . -8.034 . 19.466 . -6.712 -3.521 -0.731 55 . 4392 AR1 H2T2 H2T2 H2T2 2H2T . H . . N 0 . . . 0 no no . . . . 7.730 . -6.542 . 19.604 . -6.695 -3.490 1.049 56 . 4392 AR1 HNT HNT HNT HNT . H . . N 0 . . . 1 no no . . . . 9.025 . -7.988 . 21.183 . -9.104 -3.652 0.964 57 . 4392 AR1 HNT1 HNT1 HNT1 1HNT . H . . N 0 . . . 0 no no . . . . 7.961 . -6.018 . 21.897 . -10.222 -4.271 -1.050 58 . 4392 AR1 HNT2 HNT2 HNT2 2HNT . H . . N 0 . . . 0 no no . . . . 8.126 . -7.277 . 23.123 . -9.471 -2.662 -1.174 59 . 4392 AR1 HNT3 HNT3 HNT3 3HNT . H . . N 0 . . . 0 no no . . . . 6.559 . -7.019 . 22.340 . -8.676 -4.074 -1.910 60 . 4392 AR1 HMT1 HMT1 HMT1 1HMT . H . . N 0 . . . 0 no no . . . . 6.613 . -9.595 . 21.309 . -7.745 -5.589 1.257 61 . 4392 AR1 HMT2 HMT2 HMT2 2HMT . H . . N 0 . . . 0 no no . . . . 7.792 . -9.509 . 22.631 . -9.231 -5.952 0.346 62 . 4392 AR1 HMT3 HMT3 HMT3 3HMT . H . . N 0 . . . 0 no no . . . . 8.292 . -10.107 . 21.048 . -7.685 -5.754 -0.514 63 . 4392 AR1 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 CA OA no N 1 . 4392 AR1 2 . SING CA N1 no N 2 . 4392 AR1 3 . SING CA HA no N 3 . 4392 AR1 4 . SING N1 C11 no N 4 . 4392 AR1 5 . SING N1 HN1 no N 5 . 4392 AR1 6 . SING C11 N21 yes N 6 . 4392 AR1 7 . DOUB C11 C51 yes N 7 . 4392 AR1 8 . DOUB N21 C31 yes N 8 . 4392 AR1 9 . SING C31 N41 yes N 9 . 4392 AR1 10 . SING C31 C1 no N 10 . 4392 AR1 11 . SING N41 CN1 no N 11 . 4392 AR1 12 . SING N41 C51 yes N 12 . 4392 AR1 13 . SING CN1 HN11 no N 13 . 4392 AR1 14 . SING CN1 HN12 no N 14 . 4392 AR1 15 . SING CN1 HN13 no N 15 . 4392 AR1 16 . SING C51 H51 no N 16 . 4392 AR1 17 . DOUB C1 O1 no N 17 . 4392 AR1 18 . SING C1 N2 no N 18 . 4392 AR1 19 . SING N2 C12 no N 19 . 4392 AR1 20 . SING N2 HN2 no N 20 . 4392 AR1 21 . SING C12 N22 yes N 21 . 4392 AR1 22 . DOUB C12 C52 yes N 22 . 4392 AR1 23 . DOUB N22 C32 yes N 23 . 4392 AR1 24 . SING C32 N42 yes N 24 . 4392 AR1 25 . SING C32 C2 no N 25 . 4392 AR1 26 . SING N42 CN2 no N 26 . 4392 AR1 27 . SING N42 C52 yes N 27 . 4392 AR1 28 . SING CN2 HN21 no N 28 . 4392 AR1 29 . SING CN2 HN22 no N 29 . 4392 AR1 30 . SING CN2 HN23 no N 30 . 4392 AR1 31 . SING C52 H52 no N 31 . 4392 AR1 32 . DOUB C2 O2 no N 32 . 4392 AR1 33 . SING C2 N3 no N 33 . 4392 AR1 34 . SING N3 C13 no N 34 . 4392 AR1 35 . SING N3 HN3 no N 35 . 4392 AR1 36 . SING C13 N23 yes N 36 . 4392 AR1 37 . DOUB C13 C53 yes N 37 . 4392 AR1 38 . DOUB N23 C33 yes N 38 . 4392 AR1 39 . SING C33 N43 yes N 39 . 4392 AR1 40 . SING C33 C3 no N 40 . 4392 AR1 41 . SING N43 CN3 no N 41 . 4392 AR1 42 . SING N43 C53 yes N 42 . 4392 AR1 43 . SING CN3 HN31 no N 43 . 4392 AR1 44 . SING CN3 HN32 no N 44 . 4392 AR1 45 . SING CN3 HN33 no N 45 . 4392 AR1 46 . SING C53 H53 no N 46 . 4392 AR1 47 . DOUB C3 O3 no N 47 . 4392 AR1 48 . SING C3 NT no N 48 . 4392 AR1 49 . SING NT C1T no N 49 . 4392 AR1 50 . SING NT HT no N 50 . 4392 AR1 51 . SING C1T C2T no N 51 . 4392 AR1 52 . SING C1T H1T1 no N 52 . 4392 AR1 53 . SING C1T H1T2 no N 53 . 4392 AR1 54 . SING C2T N3T no N 54 . 4392 AR1 55 . SING C2T H2T1 no N 55 . 4392 AR1 56 . SING C2T H2T2 no N 56 . 4392 AR1 57 . SING N3T CNT no N 57 . 4392 AR1 58 . SING N3T CMT no N 58 . 4392 AR1 59 . SING N3T HNT no N 59 . 4392 AR1 60 . SING CNT HNT1 no N 60 . 4392 AR1 61 . SING CNT HNT2 no N 61 . 4392 AR1 62 . SING CNT HNT3 no N 62 . 4392 AR1 63 . SING CMT HMT1 no N 63 . 4392 AR1 64 . SING CMT HMT2 no N 64 . 4392 AR1 65 . SING CMT HMT3 no N 65 . 4392 AR1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4392 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 minor groove binder' . 1 $MGB . . . . 1.25 . . mM . . . . 4392 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_set_1 _Sample_condition_list.Entry_ID 4392 _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 pH 7.0 0.2 n/a 4392 1 temperature 275 1 K 4392 1 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 4392 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4392 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model VXR _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4392 _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 VARIAN Unity . 750 . . . 4392 1 2 spectrometer_2 VARIAN VXR . 500 . . . 4392 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 4392 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_set_1 . . . . . . . . . . . . . . . . . . . . . 4392 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_set_1 . . . . . . . . . . . . . . . . . . . . . 4392 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_set_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_set_1 _Chem_shift_reference.Entry_ID 4392 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4392 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 4392 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4392 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DG H5'' H 1 3.681 . . 1 . . . . . . . . 4392 1 2 . 1 1 1 1 DG H5' H 1 3.681 . . 1 . . . . . . . . 4392 1 3 . 1 1 1 1 DG H4' H 1 4.134 . . 1 . . . . . . . . 4392 1 4 . 1 1 1 1 DG H3' H 1 4.823 . . 1 . . . . . . . . 4392 1 5 . 1 1 1 1 DG H2' H 1 2.695 . . 1 . . . . . . . . 4392 1 6 . 1 1 1 1 DG H1' H 1 5.527 . . 1 . . . . . . . . 4392 1 7 . 1 1 1 1 DG H8 H 1 7.821 . . 1 . . . . . . . . 4392 1 8 . 1 1 2 2 DA H5'' H 1 4.030 . . 1 . . . . . . . . 4392 1 9 . 1 1 2 2 DA H5' H 1 4.172 . . 1 . . . . . . . . 4392 1 10 . 1 1 2 2 DA H4' H 1 4.422 . . 1 . . . . . . . . 4392 1 11 . 1 1 2 2 DA H3' H 1 5.068 . . 1 . . . . . . . . 4392 1 12 . 1 1 2 2 DA H2' H 1 3.009 . . 1 . . . . . . . . 4392 1 13 . 1 1 2 2 DA H1' H 1 6.117 . . 1 . . . . . . . . 4392 1 14 . 1 1 2 2 DA H2 H 1 7.545 . . 1 . . . . . . . . 4392 1 15 . 1 1 2 2 DA H8 H 1 8.157 . . 1 . . . . . . . . 4392 1 16 . 1 1 3 3 DA H5'' H 1 4.239 . . 1 . . . . . . . . 4392 1 17 . 1 1 3 3 DA H5' H 1 4.239 . . 1 . . . . . . . . 4392 1 18 . 1 1 3 3 DA H4' H 1 4.411 . . 1 . . . . . . . . 4392 1 19 . 1 1 3 3 DA H3' H 1 5.005 . . 1 . . . . . . . . 4392 1 20 . 1 1 3 3 DA H2' H 1 2.591 . . 1 . . . . . . . . 4392 1 21 . 1 1 3 3 DA H1' H 1 5.920 . . 1 . . . . . . . . 4392 1 22 . 1 1 3 3 DA H2 H 1 7.699 . . 1 . . . . . . . . 4392 1 23 . 1 1 3 3 DA H8 H 1 8.138 . . 1 . . . . . . . . 4392 1 24 . 1 1 4 4 DC H5'' H 1 4.143 . . 1 . . . . . . . . 4392 1 25 . 1 1 4 4 DC H5' H 1 4.142 . . 1 . . . . . . . . 4392 1 26 . 1 1 4 4 DC H4' H 1 4.217 . . 1 . . . . . . . . 4392 1 27 . 1 1 4 4 DC H3' H 1 4.951 . . 1 . . . . . . . . 4392 1 28 . 1 1 4 4 DC H2' H 1 2.278 . . 1 . . . . . . . . 4392 1 29 . 1 1 4 4 DC H1' H 1 6.223 . . 1 . . . . . . . . 4392 1 30 . 1 1 4 4 DC H5 H 1 5.131 . . 1 . . . . . . . . 4392 1 31 . 1 1 4 4 DC H6 H 1 7.485 . . 1 . . . . . . . . 4392 1 32 . 1 1 5 5 DC H5'' H 1 3.694 . . 1 . . . . . . . . 4392 1 33 . 1 1 5 5 DC H5' H 1 3.899 . . 1 . . . . . . . . 4392 1 34 . 1 1 5 5 DC H4' H 1 3.329 . . 1 . . . . . . . . 4392 1 35 . 1 1 5 5 DC H3' H 1 4.616 . . 1 . . . . . . . . 4392 1 36 . 1 1 5 5 DC H2' H 1 2.543 . . 1 . . . . . . . . 4392 1 37 . 1 1 5 5 DC H1' H 1 4.803 . . 1 . . . . . . . . 4392 1 38 . 1 1 5 5 DC H5 H 1 5.376 . . 1 . . . . . . . . 4392 1 39 . 1 1 5 5 DC H6 H 1 7.420 . . 1 . . . . . . . . 4392 1 40 . 1 1 6 6 DG H5'' H 1 3.202 . . 1 . . . . . . . . 4392 1 41 . 1 1 6 6 DG H5' H 1 3.716 . . 1 . . . . . . . . 4392 1 42 . 1 1 6 6 DG H4' H 1 3.274 . . 1 . . . . . . . . 4392 1 43 . 1 1 6 6 DG H3' H 1 4.718 . . 1 . . . . . . . . 4392 1 44 . 1 1 6 6 DG H2' H 1 2.671 . . 1 . . . . . . . . 4392 1 45 . 1 1 6 6 DG H1' H 1 5.430 . . 1 . . . . . . . . 4392 1 46 . 1 1 6 6 DG H8 H 1 7.457 . . 1 . . . . . . . . 4392 1 47 . 1 1 7 7 DG H5'' H 1 3.539 . . 1 . . . . . . . . 4392 1 48 . 1 1 7 7 DG H5' H 1 3.539 . . 1 . . . . . . . . 4392 1 49 . 1 1 7 7 DG H4' H 1 3.868 . . 1 . . . . . . . . 4392 1 50 . 1 1 7 7 DG H3' H 1 4.619 . . 1 . . . . . . . . 4392 1 51 . 1 1 7 7 DG H2' H 1 1.986 . . 1 . . . . . . . . 4392 1 52 . 1 1 7 7 DG H1' H 1 5.221 . . 1 . . . . . . . . 4392 1 53 . 1 1 7 7 DG H8 H 1 7.511 . . 1 . . . . . . . . 4392 1 54 . 1 1 8 8 DT H5'' H 1 3.610 . . 1 . . . . . . . . 4392 1 55 . 1 1 8 8 DT H5' H 1 3.805 . . 1 . . . . . . . . 4392 1 56 . 1 1 8 8 DT H4' H 1 2.041 . . 1 . . . . . . . . 4392 1 57 . 1 1 8 8 DT H3' H 1 4.427 . . 1 . . . . . . . . 4392 1 58 . 1 1 8 8 DT H2' H 1 1.870 . . 1 . . . . . . . . 4392 1 59 . 1 1 8 8 DT H1' H 1 5.415 . . 1 . . . . . . . . 4392 1 60 . 1 1 8 8 DT H71 H 1 1.518 . . 1 . . . . . . . . 4392 1 61 . 1 1 8 8 DT H72 H 1 1.518 . . 1 . . . . . . . . 4392 1 62 . 1 1 8 8 DT H73 H 1 1.518 . . 1 . . . . . . . . 4392 1 63 . 1 1 8 8 DT H6 H 1 6.881 . . 1 . . . . . . . . 4392 1 64 . 1 1 9 9 DT H5'' H 1 3.693 . . 1 . . . . . . . . 4392 1 65 . 1 1 9 9 DT H5' H 1 4.077 . . 1 . . . . . . . . 4392 1 66 . 1 1 9 9 DT H4' H 1 4.305 . . 1 . . . . . . . . 4392 1 67 . 1 1 9 9 DT H3' H 1 4.903 . . 1 . . . . . . . . 4392 1 68 . 1 1 9 9 DT H2' H 1 2.469 . . 1 . . . . . . . . 4392 1 69 . 1 1 9 9 DT H1' H 1 6.146 . . 1 . . . . . . . . 4392 1 70 . 1 1 9 9 DT H71 H 1 1.558 . . 1 . . . . . . . . 4392 1 71 . 1 1 9 9 DT H72 H 1 1.558 . . 1 . . . . . . . . 4392 1 72 . 1 1 9 9 DT H73 H 1 1.558 . . 1 . . . . . . . . 4392 1 73 . 1 1 9 9 DT H6 H 1 7.376 . . 1 . . . . . . . . 4392 1 74 . 1 1 10 10 DC H5'' H 1 4.040 . . 1 . . . . . . . . 4392 1 75 . 1 1 10 10 DC H5' H 1 4.040 . . 1 . . . . . . . . 4392 1 76 . 1 1 10 10 DC H4' H 1 3.976 . . 1 . . . . . . . . 4392 1 77 . 1 1 10 10 DC H3' H 1 4.511 . . 1 . . . . . . . . 4392 1 78 . 1 1 10 10 DC H2' H 1 2.179 . . 1 . . . . . . . . 4392 1 79 . 1 1 10 10 DC H1' H 1 6.160 . . 1 . . . . . . . . 4392 1 80 . 1 1 10 10 DC H5 H 1 5.650 . . 1 . . . . . . . . 4392 1 81 . 1 1 10 10 DC H6 H 1 7.535 . . 1 . . . . . . . . 4392 1 stop_ save_ save_assigned_chemical_shifts_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_2 _Assigned_chem_shift_list.Entry_ID 4392 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4392 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 DG H2' H 1 2.447 . . 1 . . . . . . . . 4392 2 2 . 1 1 2 2 DA H2' H 1 2.732 . . 1 . . . . . . . . 4392 2 3 . 1 1 3 3 DA H2' H 1 2.659 . . 1 . . . . . . . . 4392 2 4 . 1 1 4 4 DC H2' H 1 2.109 . . 1 . . . . . . . . 4392 2 5 . 1 1 5 5 DC H2' H 1 2.005 . . 1 . . . . . . . . 4392 2 6 . 1 1 6 6 DG H2' H 1 2.277 . . 1 . . . . . . . . 4392 2 7 . 1 1 7 7 DG H2' H 1 2.648 . . 1 . . . . . . . . 4392 2 8 . 1 1 8 8 DT H2' H 1 1.518 . . 1 . . . . . . . . 4392 2 9 . 1 1 9 9 DT H2' H 1 2.239 . . 1 . . . . . . . . 4392 2 10 . 1 1 10 10 DC H2' H 1 2.179 . . 1 . . . . . . . . 4392 2 stop_ save_ save_assigned_chemical_shifts_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_set_3 _Assigned_chem_shift_list.Entry_ID 4392 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_set_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 $sample_1 . 4392 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 . 3 2 1 1 AR1 1FOR_H1 H 1 7.703 . . 1 . . . . . . . . 4392 3 2 . 3 2 1 1 AR1 2MIM_H5 H 1 6.684 . . 1 . . . . . . . . 4392 3 3 . 3 2 1 1 AR1 2MIM_HNA H 1 3.871 . . 1 . . . . . . . . 4392 3 4 . 3 2 1 1 AR1 3MIM_H5 H 1 7.626 . . 1 . . . . . . . . 4392 3 5 . 3 2 1 1 AR1 3MIM_HNA H 1 4.062 . . 1 . . . . . . . . 4392 3 6 . 3 2 1 1 AR1 4MIM_H5 H 1 7.638 . . 1 . . . . . . . . 4392 3 7 . 3 2 1 1 AR1 4MIM_HNA H 1 4.062 . . 1 . . . . . . . . 4392 3 8 . 3 2 1 1 AR1 TAI_H11 H 1 3.474 . . 1 . . . . . . . . 4392 3 9 . 3 2 1 1 AR1 TAI_H12 H 1 3.431 . . 1 . . . . . . . . 4392 3 10 . 3 2 1 1 AR1 TAI_H21 H 1 3.955 . . 1 . . . . . . . . 4392 3 11 . 3 2 1 1 AR1 TAI_H22 H 1 3.340 . . 1 . . . . . . . . 4392 3 12 . 3 2 1 1 AR1 TAI_H1 H 1 3.170 . . 1 . . . . . . . . 4392 3 13 . 3 2 1 1 AR1 TAI_H2 H 1 2.982 . . 1 . . . . . . . . 4392 3 stop_ save_