data_2435 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2435 _Entry.Title ; Nuclear Magnetic Resonance Studies on Calmodulin: Calcium-Induced Conformational Change ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Mitsuhiko Ikura . . . 2435 2 Toshifumi Hiraoki . . . 2435 3 Kunio Hikichi . . . 2435 4 Toshiaki Mikuni . . . 2435 5 Michio Yazawa . . . 2435 6 Koichi Yagi . . . 2435 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2435 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 6 2435 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 . . . 2008-10-03 . revision BMRB 'Updating non-standard residue' 2435 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2435 . . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2435 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2435 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2435 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2435 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ikura, Mitsuhiko, Hiraoki, Toshifumi, Hikichi, Kunio, Mikuni, Toshiaki, Yazawa, Michio, Yagi, Koichi, "Nuclear Magnetic Resonance Studies on Calmodulin: Calcium-Induced Conformational Change," Biochemistry 22 (10), 2573-2579 (1983). ; _Citation.Title 'Nuclear Magnetic Resonance Studies on Calmodulin: Calcium-Induced Conformational Change' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 10 _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 2573 _Citation.Page_last 2579 _Citation.Year 1983 _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 Mitsuhiko Ikura . . . 2435 1 2 Toshifumi Hiraoki . . . 2435 1 3 Kunio Hikichi . . . 2435 1 4 Toshiaki Mikuni . . . 2435 1 5 Michio Yazawa . . . 2435 1 6 Koichi Yagi . . . 2435 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_calmodulin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_calmodulin _Assembly.Entry_ID 2435 _Assembly.ID 1 _Assembly.Name calmodulin _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 . _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 calmodulin 1 $calmodulin . . . . . . . . . 2435 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID calmodulin system 2435 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_calmodulin _Entity.Sf_category entity _Entity.Sf_framecode calmodulin _Entity.Entry_ID 2435 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name calmodulin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXFX XXXXXXHXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXYXX XXT ; _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 143 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID calmodulin common 2435 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 1 X . 2435 1 2 2 X . 2435 1 3 3 X . 2435 1 4 4 X . 2435 1 5 5 X . 2435 1 6 6 X . 2435 1 7 7 X . 2435 1 8 8 X . 2435 1 9 9 X . 2435 1 10 10 X . 2435 1 11 11 X . 2435 1 12 12 X . 2435 1 13 13 X . 2435 1 14 14 X . 2435 1 15 15 X . 2435 1 16 16 X . 2435 1 17 17 X . 2435 1 18 18 X . 2435 1 19 19 X . 2435 1 20 20 X . 2435 1 21 21 X . 2435 1 22 22 X . 2435 1 23 23 X . 2435 1 24 24 X . 2435 1 25 25 X . 2435 1 26 26 X . 2435 1 27 27 X . 2435 1 28 28 X . 2435 1 29 29 X . 2435 1 30 30 X . 2435 1 31 31 X . 2435 1 32 32 X . 2435 1 33 33 X . 2435 1 34 34 X . 2435 1 35 35 X . 2435 1 36 36 X . 2435 1 37 37 X . 2435 1 38 38 X . 2435 1 39 39 X . 2435 1 40 40 X . 2435 1 41 41 X . 2435 1 42 42 X . 2435 1 43 43 X . 2435 1 44 44 X . 2435 1 45 45 X . 2435 1 46 46 X . 2435 1 47 47 X . 2435 1 48 48 X . 2435 1 49 49 X . 2435 1 50 50 X . 2435 1 51 51 X . 2435 1 52 52 X . 2435 1 53 53 X . 2435 1 54 54 X . 2435 1 55 55 X . 2435 1 56 56 X . 2435 1 57 57 X . 2435 1 58 58 X . 2435 1 59 59 X . 2435 1 60 60 X . 2435 1 61 61 X . 2435 1 62 62 X . 2435 1 63 63 X . 2435 1 64 64 X . 2435 1 65 65 X . 2435 1 66 66 X . 2435 1 67 67 X . 2435 1 68 68 X . 2435 1 69 69 X . 2435 1 70 70 X . 2435 1 71 71 X . 2435 1 72 72 X . 2435 1 73 73 X . 2435 1 74 74 X . 2435 1 75 75 X . 2435 1 76 76 X . 2435 1 77 77 X . 2435 1 78 78 X . 2435 1 79 79 X . 2435 1 80 80 X . 2435 1 81 81 X . 2435 1 82 82 X . 2435 1 83 83 X . 2435 1 84 84 X . 2435 1 85 85 X . 2435 1 86 86 X . 2435 1 87 87 X . 2435 1 88 88 X . 2435 1 89 89 X . 2435 1 90 90 X . 2435 1 91 91 X . 2435 1 92 92 X . 2435 1 93 93 X . 2435 1 94 94 X . 2435 1 95 95 X . 2435 1 96 96 X . 2435 1 97 97 X . 2435 1 98 98 X . 2435 1 99 99 PHE . 2435 1 100 100 X . 2435 1 101 101 X . 2435 1 102 102 X . 2435 1 103 103 X . 2435 1 104 104 X . 2435 1 105 105 X . 2435 1 106 106 X . 2435 1 107 107 HIS . 2435 1 108 108 X . 2435 1 109 109 X . 2435 1 110 110 X . 2435 1 111 111 X . 2435 1 112 112 X . 2435 1 113 113 X . 2435 1 114 114 X . 2435 1 115 115 M3L . 2435 1 116 116 X . 2435 1 117 117 X . 2435 1 118 118 X . 2435 1 119 119 X . 2435 1 120 120 X . 2435 1 121 121 X . 2435 1 122 122 X . 2435 1 123 123 X . 2435 1 124 124 X . 2435 1 125 125 X . 2435 1 126 126 X . 2435 1 127 127 X . 2435 1 128 128 X . 2435 1 129 129 X . 2435 1 130 130 X . 2435 1 131 131 X . 2435 1 132 132 X . 2435 1 133 133 X . 2435 1 134 134 X . 2435 1 135 135 X . 2435 1 136 136 X . 2435 1 137 137 X . 2435 1 138 138 TYR . 2435 1 139 139 X . 2435 1 140 140 X . 2435 1 141 141 X . 2435 1 142 142 X . 2435 1 143 143 THR . 2435 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 . X 1 1 2435 1 . X 2 2 2435 1 . X 3 3 2435 1 . X 4 4 2435 1 . X 5 5 2435 1 . X 6 6 2435 1 . X 7 7 2435 1 . X 8 8 2435 1 . X 9 9 2435 1 . X 10 10 2435 1 . X 11 11 2435 1 . X 12 12 2435 1 . X 13 13 2435 1 . X 14 14 2435 1 . X 15 15 2435 1 . X 16 16 2435 1 . X 17 17 2435 1 . X 18 18 2435 1 . X 19 19 2435 1 . X 20 20 2435 1 . X 21 21 2435 1 . X 22 22 2435 1 . X 23 23 2435 1 . X 24 24 2435 1 . X 25 25 2435 1 . X 26 26 2435 1 . X 27 27 2435 1 . X 28 28 2435 1 . X 29 29 2435 1 . X 30 30 2435 1 . X 31 31 2435 1 . X 32 32 2435 1 . X 33 33 2435 1 . X 34 34 2435 1 . X 35 35 2435 1 . X 36 36 2435 1 . X 37 37 2435 1 . X 38 38 2435 1 . X 39 39 2435 1 . X 40 40 2435 1 . X 41 41 2435 1 . X 42 42 2435 1 . X 43 43 2435 1 . X 44 44 2435 1 . X 45 45 2435 1 . X 46 46 2435 1 . X 47 47 2435 1 . X 48 48 2435 1 . X 49 49 2435 1 . X 50 50 2435 1 . X 51 51 2435 1 . X 52 52 2435 1 . X 53 53 2435 1 . X 54 54 2435 1 . X 55 55 2435 1 . X 56 56 2435 1 . X 57 57 2435 1 . X 58 58 2435 1 . X 59 59 2435 1 . X 60 60 2435 1 . X 61 61 2435 1 . X 62 62 2435 1 . X 63 63 2435 1 . X 64 64 2435 1 . X 65 65 2435 1 . X 66 66 2435 1 . X 67 67 2435 1 . X 68 68 2435 1 . X 69 69 2435 1 . X 70 70 2435 1 . X 71 71 2435 1 . X 72 72 2435 1 . X 73 73 2435 1 . X 74 74 2435 1 . X 75 75 2435 1 . X 76 76 2435 1 . X 77 77 2435 1 . X 78 78 2435 1 . X 79 79 2435 1 . X 80 80 2435 1 . X 81 81 2435 1 . X 82 82 2435 1 . X 83 83 2435 1 . X 84 84 2435 1 . X 85 85 2435 1 . X 86 86 2435 1 . X 87 87 2435 1 . X 88 88 2435 1 . X 89 89 2435 1 . X 90 90 2435 1 . X 91 91 2435 1 . X 92 92 2435 1 . X 93 93 2435 1 . X 94 94 2435 1 . X 95 95 2435 1 . X 96 96 2435 1 . X 97 97 2435 1 . X 98 98 2435 1 . PHE 99 99 2435 1 . X 100 100 2435 1 . X 101 101 2435 1 . X 102 102 2435 1 . X 103 103 2435 1 . X 104 104 2435 1 . X 105 105 2435 1 . X 106 106 2435 1 . HIS 107 107 2435 1 . X 108 108 2435 1 . X 109 109 2435 1 . X 110 110 2435 1 . X 111 111 2435 1 . X 112 112 2435 1 . X 113 113 2435 1 . X 114 114 2435 1 . M3L 115 115 2435 1 . X 116 116 2435 1 . X 117 117 2435 1 . X 118 118 2435 1 . X 119 119 2435 1 . X 120 120 2435 1 . X 121 121 2435 1 . X 122 122 2435 1 . X 123 123 2435 1 . X 124 124 2435 1 . X 125 125 2435 1 . X 126 126 2435 1 . X 127 127 2435 1 . X 128 128 2435 1 . X 129 129 2435 1 . X 130 130 2435 1 . X 131 131 2435 1 . X 132 132 2435 1 . X 133 133 2435 1 . X 134 134 2435 1 . X 135 135 2435 1 . X 136 136 2435 1 . X 137 137 2435 1 . TYR 138 138 2435 1 . X 139 139 2435 1 . X 140 140 2435 1 . X 141 141 2435 1 . X 142 142 2435 1 . THR 143 143 2435 1 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 2435 _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 $calmodulin . . . . 'Patinopecten yessoensis' scallop . . . . Patinopecten yessoensis generic . . . testis . . . . . . . . . . . . . . . . 2435 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 2435 _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 $calmodulin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2435 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 2435 _Chem_comp.ID M3L _Chem_comp.Provenance PDB _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code M3L _Chem_comp.PDB_code M3L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code M3L _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 _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 LYS _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N2 O2' _Chem_comp.Formula_weight 189.275 _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 1IRV _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 C[N+](C)(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 2435 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2435 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 2435 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 2435 M3L InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 InChI InChI 1.03 2435 M3L MXNRLFUSFKVQSK-QMMMGPOBSA-O InChIKey InChI 1.03 2435 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 2435 M3L 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 [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2435 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 2435 M3L 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 N N N N . N . . N 0 . . . 1 no no . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 1 . 2435 M3L CA CA CA CA . C . . S 0 . . . 1 no no . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 2 . 2435 M3L CB CB CB CB . C . . N 0 . . . 1 no no . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 3 . 2435 M3L CG CG CG CG . C . . N 0 . . . 1 no no . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 4 . 2435 M3L CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 5 . 2435 M3L CE CE CE CE . C . . N 0 . . . 1 no no . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 6 . 2435 M3L NZ NZ NZ NZ . N . . N 1 . . . 1 no no . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 7 . 2435 M3L C C C C . C . . N 0 . . . 1 no no . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 8 . 2435 M3L O O O O . O . . N 0 . . . 1 no no . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 9 . 2435 M3L OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 10 . 2435 M3L CM1 CM1 CM1 CM1 . C . . N 0 . . . 1 no no . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 11 . 2435 M3L CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 no no . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 12 . 2435 M3L CM3 CM3 CM3 CM3 . C . . N 0 . . . 1 no no . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 13 . 2435 M3L H H H 1HN . H . . N 0 . . . 1 no no . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 14 . 2435 M3L H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 15 . 2435 M3L HA HA HA HA . H . . N 0 . . . 1 no no . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 16 . 2435 M3L HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 17 . 2435 M3L HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 18 . 2435 M3L HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 19 . 2435 M3L HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 20 . 2435 M3L HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 21 . 2435 M3L HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 22 . 2435 M3L HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 23 . 2435 M3L HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 24 . 2435 M3L HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 25 . 2435 M3L HM11 HM11 HM11 1HM1 . H . . N 0 . . . 0 no no . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 26 . 2435 M3L HM12 HM12 HM12 2HM1 . H . . N 0 . . . 0 no no . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 27 . 2435 M3L HM13 HM13 HM13 3HM1 . H . . N 0 . . . 0 no no . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 28 . 2435 M3L HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 no no . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 29 . 2435 M3L HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 no no . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 30 . 2435 M3L HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 no no . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 31 . 2435 M3L HM31 HM31 HM31 1HM3 . H . . N 0 . . . 0 no no . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 32 . 2435 M3L HM32 HM32 HM32 2HM3 . H . . N 0 . . . 0 no no . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 33 . 2435 M3L HM33 HM33 HM33 3HM3 . H . . N 0 . . . 0 no no . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 34 . 2435 M3L 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 . SING N CA no N 1 . 2435 M3L 2 . SING N H no N 2 . 2435 M3L 3 . SING N H2 no N 3 . 2435 M3L 4 . SING CA CB no N 4 . 2435 M3L 5 . SING CA C no N 5 . 2435 M3L 6 . SING CA HA no N 6 . 2435 M3L 7 . SING CB CG no N 7 . 2435 M3L 8 . SING CB HB2 no N 8 . 2435 M3L 9 . SING CB HB3 no N 9 . 2435 M3L 10 . SING CG CD no N 10 . 2435 M3L 11 . SING CG HG2 no N 11 . 2435 M3L 12 . SING CG HG3 no N 12 . 2435 M3L 13 . SING CD CE no N 13 . 2435 M3L 14 . SING CD HD2 no N 14 . 2435 M3L 15 . SING CD HD3 no N 15 . 2435 M3L 16 . SING CE NZ no N 16 . 2435 M3L 17 . SING CE HE2 no N 17 . 2435 M3L 18 . SING CE HE3 no N 18 . 2435 M3L 19 . SING NZ CM1 no N 19 . 2435 M3L 20 . SING NZ CM2 no N 20 . 2435 M3L 21 . SING NZ CM3 no N 21 . 2435 M3L 22 . DOUB C O no N 22 . 2435 M3L 23 . SING C OXT no N 23 . 2435 M3L 24 . SING OXT HXT no N 24 . 2435 M3L 25 . SING CM1 HM11 no N 25 . 2435 M3L 26 . SING CM1 HM12 no N 26 . 2435 M3L 27 . SING CM1 HM13 no N 27 . 2435 M3L 28 . SING CM2 HM21 no N 28 . 2435 M3L 29 . SING CM2 HM22 no N 29 . 2435 M3L 30 . SING CM2 HM23 no N 30 . 2435 M3L 31 . SING CM3 HM31 no N 31 . 2435 M3L 32 . SING CM3 HM32 no N 32 . 2435 M3L 33 . SING CM3 HM33 no N 33 . 2435 M3L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2435 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2435 _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 8.8 . na 2435 1 temperature 296 . K 2435 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 2435 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . . . . . . . . . . . . . . . . . . . 2435 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2435 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2435 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2435 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2435 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 1 107 107 HIS HD2 H 1 6.81 . . 1 . . . . . . . . 2435 1 2 . 1 1 107 107 HIS HE1 H 1 7.71 . . 1 . . . . . . . . 2435 1 3 . 1 1 138 138 TYR HD1 H 1 6.73 . . 1 . . . . . . . . 2435 1 4 . 1 1 138 138 TYR HD2 H 1 6.73 . . 1 . . . . . . . . 2435 1 5 . 1 1 138 138 TYR HE1 H 1 6.67 . . 1 . . . . . . . . 2435 1 6 . 1 1 138 138 TYR HE2 H 1 6.67 . . 1 . . . . . . . . 2435 1 stop_ save_