data_2277 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2277 _Entry.Title ; Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. syringae ; _Entry.Type . _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 A. Ballio . . . 2277 2 D. Barra . . . 2277 3 F. Bossa . . . 2277 4 A. Collina . . . 2277 5 I. Grgurina . . . 2277 6 G. Marino . . . 2277 7 G. Moneti . . . 2277 8 Maurizio Paci . . . 2277 9 P. Pucci . . . 2277 10 A. Segre . . . 2277 11 M. Simmaco . . . 2277 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2277 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 26 2277 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 6 . . 2010-06-17 . revision BMRB 'Complete natural source information' 2277 5 . . 2008-07-11 . revision BMRB 'Updating non-standard residue' 2277 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2277 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 2277 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2277 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2277 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2277 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ballio, A., Barra, D., Bossa, F., Collina, A., Grgurina, I., Marino, G., Moneti, G., Paci, Maurizio, Pucci, P., Segre, A., Simmaco, M., "Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. syringae," FEBS Lett. 291 (1), 109-112 (1991). ; _Citation.Title ; Syringopeptins, new phytotoxic lipodepsipeptides of Pseudomonas syringae pv. syringae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 1 _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 109 _Citation.Page_last 112 _Citation.Year 1991 _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 A. Ballio . . . 2277 1 2 D. Barra . . . 2277 1 3 F. Bossa . . . 2277 1 4 A. Collina . . . 2277 1 5 I. Grgurina . . . 2277 1 6 G. Marino . . . 2277 1 7 G. Moneti . . . 2277 1 8 Maurizio Paci . . . 2277 1 9 P. Pucci . . . 2277 1 10 A. Segre . . . 2277 1 11 M. Simmaco . . . 2277 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_hemoglobin_alpha_chain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_hemoglobin_alpha_chain _Assembly.Entry_ID 2277 _Assembly.ID 1 _Assembly.Name 'hemoglobin alpha chain' _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 'hemoglobin alpha chain' 1 $hemoglobin_alpha_chain . . . . . . . . . 2277 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hemoglobin alpha chain' system 2277 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hemoglobin_alpha_chain _Entity.Sf_category entity _Entity.Sf_framecode hemoglobin_alpha_chain _Entity.Entry_ID 2277 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hemoglobin alpha chain' _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 ; XPVAAVLAAXVXAVAAXXSA VAXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXXXXXXXXXXXXXXX XXXXXXH ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2007-10-08 _Entity.DB_query_revised_last_date 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hemoglobin alpha chain' common 2277 1 'des-Arg141alpha chain' variant 2277 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 Dec_dzAb . 2277 1 2 2 PRO . 2277 1 3 3 VAL . 2277 1 4 4 ALA . 2277 1 5 5 ALA . 2277 1 6 6 VAL . 2277 1 7 7 LEU . 2277 1 8 8 ALA . 2277 1 9 9 ALA . 2277 1 10 10 dzAbu . 2277 1 11 11 VAL . 2277 1 12 12 dzAbu . 2277 1 13 13 ALA . 2277 1 14 14 VAL . 2277 1 15 15 ALA . 2277 1 16 16 ALA . 2277 1 17 17 dzAbu . 2277 1 18 18 X . 2277 1 19 19 SER . 2277 1 20 20 ALA . 2277 1 21 21 VAL . 2277 1 22 22 ALA . 2277 1 23 23 DAB . 2277 1 24 24 DAB . 2277 1 25 25 X . 2277 1 26 26 X . 2277 1 27 27 X . 2277 1 28 28 X . 2277 1 29 29 X . 2277 1 30 30 X . 2277 1 31 31 X . 2277 1 32 32 X . 2277 1 33 33 X . 2277 1 34 34 X . 2277 1 35 35 X . 2277 1 36 36 X . 2277 1 37 37 X . 2277 1 38 38 X . 2277 1 39 39 X . 2277 1 40 40 X . 2277 1 41 41 X . 2277 1 42 42 X . 2277 1 43 43 X . 2277 1 44 44 X . 2277 1 45 45 X . 2277 1 46 46 X . 2277 1 47 47 X . 2277 1 48 48 X . 2277 1 49 49 X . 2277 1 50 50 X . 2277 1 51 51 X . 2277 1 52 52 X . 2277 1 53 53 X . 2277 1 54 54 X . 2277 1 55 55 X . 2277 1 56 56 X . 2277 1 57 57 X . 2277 1 58 58 X . 2277 1 59 59 X . 2277 1 60 60 X . 2277 1 61 61 X . 2277 1 62 62 X . 2277 1 63 63 X . 2277 1 64 64 X . 2277 1 65 65 X . 2277 1 66 66 X . 2277 1 67 67 X . 2277 1 68 68 X . 2277 1 69 69 X . 2277 1 70 70 X . 2277 1 71 71 X . 2277 1 72 72 X . 2277 1 73 73 X . 2277 1 74 74 X . 2277 1 75 75 X . 2277 1 76 76 X . 2277 1 77 77 X . 2277 1 78 78 X . 2277 1 79 79 X . 2277 1 80 80 X . 2277 1 81 81 X . 2277 1 82 82 X . 2277 1 83 83 X . 2277 1 84 84 X . 2277 1 85 85 X . 2277 1 86 86 X . 2277 1 87 87 HIS . 2277 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 . Dec_dzAb 1 1 2277 1 . PRO 2 2 2277 1 . VAL 3 3 2277 1 . ALA 4 4 2277 1 . ALA 5 5 2277 1 . VAL 6 6 2277 1 . LEU 7 7 2277 1 . ALA 8 8 2277 1 . ALA 9 9 2277 1 . dzAbu 10 10 2277 1 . VAL 11 11 2277 1 . dzAbu 12 12 2277 1 . ALA 13 13 2277 1 . VAL 14 14 2277 1 . ALA 15 15 2277 1 . ALA 16 16 2277 1 . dzAbu 17 17 2277 1 . X 18 18 2277 1 . SER 19 19 2277 1 . ALA 20 20 2277 1 . VAL 21 21 2277 1 . ALA 22 22 2277 1 . DAB 23 23 2277 1 . DAB 24 24 2277 1 . X 25 25 2277 1 . X 26 26 2277 1 . X 27 27 2277 1 . X 28 28 2277 1 . X 29 29 2277 1 . X 30 30 2277 1 . X 31 31 2277 1 . X 32 32 2277 1 . X 33 33 2277 1 . X 34 34 2277 1 . X 35 35 2277 1 . X 36 36 2277 1 . X 37 37 2277 1 . X 38 38 2277 1 . X 39 39 2277 1 . X 40 40 2277 1 . X 41 41 2277 1 . X 42 42 2277 1 . X 43 43 2277 1 . X 44 44 2277 1 . X 45 45 2277 1 . X 46 46 2277 1 . X 47 47 2277 1 . X 48 48 2277 1 . X 49 49 2277 1 . X 50 50 2277 1 . X 51 51 2277 1 . X 52 52 2277 1 . X 53 53 2277 1 . X 54 54 2277 1 . X 55 55 2277 1 . X 56 56 2277 1 . X 57 57 2277 1 . X 58 58 2277 1 . X 59 59 2277 1 . X 60 60 2277 1 . X 61 61 2277 1 . X 62 62 2277 1 . X 63 63 2277 1 . X 64 64 2277 1 . X 65 65 2277 1 . X 66 66 2277 1 . X 67 67 2277 1 . X 68 68 2277 1 . X 69 69 2277 1 . X 70 70 2277 1 . X 71 71 2277 1 . X 72 72 2277 1 . X 73 73 2277 1 . X 74 74 2277 1 . X 75 75 2277 1 . X 76 76 2277 1 . X 77 77 2277 1 . X 78 78 2277 1 . X 79 79 2277 1 . X 80 80 2277 1 . X 81 81 2277 1 . X 82 82 2277 1 . X 83 83 2277 1 . X 84 84 2277 1 . X 85 85 2277 1 . X 86 86 2277 1 . HIS 87 87 2277 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 2277 _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 $hemoglobin_alpha_chain . 317 organism . 'Pseudomonas syringae' . . . Bacteria . Pseudomonas syringae . . . . . . . . . . . . . . . . . . . . . 2277 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 2277 _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 $hemoglobin_alpha_chain . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2277 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_Dec_dzAb _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode Dec_dzAb _Chem_comp.Entry_ID 2277 _Chem_comp.ID Dec_dzAb _Chem_comp.Provenance . _Chem_comp.Name '3-hydroxydecanoyl-2-amino-2(z)-butenoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _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.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '3-hydroxydecanoyl-2-amino-2(z)-butenoic acid' common 2277 Dec_dzAb Dec_dzAb abbreviation 2277 Dec_dzAb stop_ save_ save_dzAbu _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode dzAbu _Chem_comp.Entry_ID 2277 _Chem_comp.ID dzAbu _Chem_comp.Provenance . _Chem_comp.Name beta-methyl(Z)dehydroalanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _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.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID beta-methyl(Z)dehydroalanine common 2277 dzAbu dzAbu abbreviation 2277 dzAbu stop_ save_ save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 2277 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _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 A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/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 ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _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 1B4H _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 InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 2277 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 2277 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 2277 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 2277 DAB C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 2277 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 2277 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2277 DAB 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 '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 2277 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2277 DAB 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 C C C C . C . . N 0 . . . 1 no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 2277 DAB CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 2277 DAB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 2277 DAB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 2277 DAB H H H 1HN . H . . N 0 . . . 1 no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 2277 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 2277 DAB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 2277 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 2277 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 2277 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 2277 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 2277 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 2277 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 2277 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 2277 DAB N N N N . N . . N 0 . . . 1 no no . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 2277 DAB ND ND ND ND . N . . N 0 . . . 1 no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 2277 DAB O O O O . O . . N 0 . . . 1 no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 2277 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 2277 DAB 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 . 2277 DAB 2 . SING N H no N 2 . 2277 DAB 3 . SING N H2 no N 3 . 2277 DAB 4 . SING CA C no N 4 . 2277 DAB 5 . SING CA CB no N 5 . 2277 DAB 6 . SING CA HA no N 6 . 2277 DAB 7 . DOUB C O no N 7 . 2277 DAB 8 . SING C OXT no N 8 . 2277 DAB 9 . SING CB CG no N 9 . 2277 DAB 10 . SING CB HB2 no N 10 . 2277 DAB 11 . SING CB HB3 no N 11 . 2277 DAB 12 . SING CG ND no N 12 . 2277 DAB 13 . SING CG HG2 no N 13 . 2277 DAB 14 . SING CG HG3 no N 14 . 2277 DAB 15 . SING ND HD1 no N 15 . 2277 DAB 16 . SING ND HD2 no N 16 . 2277 DAB 17 . SING OXT HXT no N 17 . 2277 DAB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2277 _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 2277 _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 5.5 . n/a 2277 1 temperature 298 . K 2277 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2277 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 2277 _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 . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2277 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 2277 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The chemical shift reference is not available at this time.' 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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 2277 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 2277 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 2277 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 2277 _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 . 2277 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 Dec_dzAb H H 1 9.6 . . 1 . . . . . . . . 2277 1 2 . 1 1 1 1 Dec_dzAb HB H 1 5.94 . . 1 . . . . . . . . 2277 1 3 . 1 1 3 3 VAL H H 1 7.96 . . 1 . . . . . . . . 2277 1 4 . 1 1 4 4 ALA H H 1 8.12 . . 1 . . . . . . . . 2277 1 5 . 1 1 5 5 ALA H H 1 8.05 . . 1 . . . . . . . . 2277 1 6 . 1 1 6 6 VAL H H 1 7.96 . . 1 . . . . . . . . 2277 1 7 . 1 1 7 7 LEU H H 1 8.4 . . 1 . . . . . . . . 2277 1 8 . 1 1 8 8 ALA H H 1 8.25 . . 1 . . . . . . . . 2277 1 9 . 1 1 9 9 ALA H H 1 8.16 . . 1 . . . . . . . . 2277 1 10 . 1 1 10 10 dzAbu H H 1 9.27 . . 1 . . . . . . . . 2277 1 11 . 1 1 10 10 dzAbu HB H 1 6.78 . . 1 . . . . . . . . 2277 1 12 . 1 1 11 11 VAL H H 1 7.7 . . 1 . . . . . . . . 2277 1 13 . 1 1 12 12 dzAbu H H 1 9.5 . . 1 . . . . . . . . 2277 1 14 . 1 1 12 12 dzAbu HB H 1 6.7 . . 1 . . . . . . . . 2277 1 15 . 1 1 13 13 ALA H H 1 7.79 . . 1 . . . . . . . . 2277 1 16 . 1 1 14 14 VAL H H 1 8.15 . . 1 . . . . . . . . 2277 1 17 . 1 1 15 15 ALA H H 1 8.53 . . 1 . . . . . . . . 2277 1 18 . 1 1 16 16 ALA H H 1 8.27 . . 1 . . . . . . . . 2277 1 19 . 1 1 17 17 dzAbu H H 1 9.35 . . 1 . . . . . . . . 2277 1 20 . 1 1 17 17 dzAbu HB H 1 6.83 . . 1 . . . . . . . . 2277 1 21 . 1 1 19 19 SER H H 1 7.8 . . 1 . . . . . . . . 2277 1 22 . 1 1 20 20 ALA H H 1 8.32 . . 1 . . . . . . . . 2277 1 23 . 1 1 21 21 VAL H H 1 8.25 . . 1 . . . . . . . . 2277 1 24 . 1 1 22 22 ALA H H 1 8.91 . . 1 . . . . . . . . 2277 1 25 . 1 1 23 23 DAB H H 1 8.22 . . 1 . . . . . . . . 2277 1 26 . 1 1 24 24 DAB H H 1 7.88 . . 1 . . . . . . . . 2277 1 stop_ save_