data_1734 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1734 _Entry.Title ; Heteronuclear Multiple-Quantum Coherence NMR Spectroscopy of Paramagnetic Heme and Cytochrome c-551 ; _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 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 Russell Timkovich . . . 1734 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1734 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 1734 '1H chemical shifts' 12 1734 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 5 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1734 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1734 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1734 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1734 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1734 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1734 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Timkovich, Russell, "Heteronuclear Multiple-Quantum Coherence NMR Spectroscopy of Paramagnetic Heme and Cytochrome c-551," Inorg. Chem. 30, 37-42 (1991). ; _Citation.Title ; Heteronuclear Multiple-Quantum Coherence NMR Spectroscopy of Paramagnetic Heme and Cytochrome c-551 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 37 _Citation.Page_last 42 _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 Russell Timkovich . . . 1734 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_c551 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_c551 _Assembly.Entry_ID 1734 _Assembly.ID 1 _Assembly.Name 'cytochrome c551' _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 'cytochrome c551' 1 $cytochrome_c551 . . . . . . . . . 1734 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c551' system 1734 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_c551 _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_c551 _Entity.Entry_ID 1734 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c551' _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 ; EDPEVLFKNKGXVAXHAIDT KMVGPAYKDVAAKFAGQAGA EAELAQRIKNGSQGVWGPIP MPPNAVSDDEAQTLAKWVLS QK ; _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 82 _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 . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 10132 . "cytochrome c551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 2 no BMRB 10133 . "cytochrome c551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 3 no BMRB 1333 . "cytochrome c551" . . . . . 98.78 81 97.53 97.53 1.40e-48 . . . . 1734 1 4 no BMRB 1334 . "cytochrome c551" . . . . . 93.90 77 97.40 97.40 1.14e-45 . . . . 1734 1 5 no BMRB 1866 . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 5.27e-49 . . . . 1734 1 6 no BMRB 2968 . "cytochrome c551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 7 no PDB 2PAC . "Solution Structure Of Fe(ii) Cytochrome C551 From Pseudomonas Aeruginosa As Determined By Two-dimensional 1h Nmr" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 8 no PDB 351C . "Structure Of Cytochrome C551 From P. Aeruginosa Refined At 1.6 Angstroms Resolution And Comparison Of The Two Redox Forms" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 9 no PDB 3X39 . "Domain-swapped Dimer Of Pseudomonas Aeruginosa Cytochrome C551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 10 no PDB 451C . "Structure Of Cytochrome C551 From P. Aeruginosa Refined At 1.6 Angstroms Resolution And Comparison Of The Two Redox Forms" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 11 no DBJ BAD11780 . "nirM [Burkholderia cepacia]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 12 no DBJ BAK92489 . "cytochrome c-551 precursor [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 13 no DBJ BAP19663 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 14 no DBJ BAP48532 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 15 no DBJ BAQ37290 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 16 no EMBL CAA35703 . "unnamed protein product [Pseudomonas aeruginosa]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 17 no EMBL CAA35958 . "cytochrome c-551 [Pseudomonas aeruginosa]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 18 no EMBL CAW25242 . "cytochrome c-551 precursor [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 19 no EMBL CCQ85614 . "Cytochrome c551 NirM [Pseudomonas aeruginosa 18A]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 20 no EMBL CDH68848 . "Cytochrome c-551 [Pseudomonas aeruginosa MH38]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 21 no GB AAG03907 . "cytochrome c-551 precursor [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 22 no GB ABJ15480 . "cytochrome c-551 precursor [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 23 no GB AEO73006 . "cytochrome c-551 precursor [Pseudomonas aeruginosa M18]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 24 no GB AFM62814 . "cytochrome c-551 precursor [Pseudomonas aeruginosa DK2]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 25 no GB AGI79448 . "cytochrome c-551 [Pseudomonas aeruginosa B136-33]" . . . . . 100.00 104 97.56 97.56 3.02e-49 . . . . 1734 1 26 no PRF 630481A . "cytochrome c551" . . . . . 100.00 82 97.56 97.56 3.27e-49 . . . . 1734 1 27 no REF NP_249209 . "cytochrome C-551 [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 28 no REF WP_003084872 . "MULTISPECIES: cytochrome c-551 [Pseudomonas]" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 29 no REF WP_003129143 . "MULTISPECIES: cytochrome c-551 [Pseudomonas]" . . . . . 100.00 104 97.56 97.56 3.02e-49 . . . . 1734 1 30 no REF WP_042916533 . "cytochrome C biogenesis protein CcsA, partial [Pseudomonas aeruginosa]" . . . . . 91.46 97 97.33 97.33 8.92e-44 . . . . 1734 1 31 no SP P00099 . "RecName: Full=Cytochrome c-551; AltName: Full=Cytochrome C8; AltName: Full=Cytochrome c551; Flags: Precursor" . . . . . 100.00 104 97.56 97.56 2.80e-49 . . . . 1734 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c551' common 1734 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 . GLU . 1734 1 2 . ASP . 1734 1 3 . PRO . 1734 1 4 . GLU . 1734 1 5 . VAL . 1734 1 6 . LEU . 1734 1 7 . PHE . 1734 1 8 . LYS . 1734 1 9 . ASN . 1734 1 10 . LYS . 1734 1 11 . GLY . 1734 1 12 . HEC . 1734 1 13 . VAL . 1734 1 14 . ALA . 1734 1 15 . HEC . 1734 1 16 . HIS . 1734 1 17 . ALA . 1734 1 18 . ILE . 1734 1 19 . ASP . 1734 1 20 . THR . 1734 1 21 . LYS . 1734 1 22 . MET . 1734 1 23 . VAL . 1734 1 24 . GLY . 1734 1 25 . PRO . 1734 1 26 . ALA . 1734 1 27 . TYR . 1734 1 28 . LYS . 1734 1 29 . ASP . 1734 1 30 . VAL . 1734 1 31 . ALA . 1734 1 32 . ALA . 1734 1 33 . LYS . 1734 1 34 . PHE . 1734 1 35 . ALA . 1734 1 36 . GLY . 1734 1 37 . GLN . 1734 1 38 . ALA . 1734 1 39 . GLY . 1734 1 40 . ALA . 1734 1 41 . GLU . 1734 1 42 . ALA . 1734 1 43 . GLU . 1734 1 44 . LEU . 1734 1 45 . ALA . 1734 1 46 . GLN . 1734 1 47 . ARG . 1734 1 48 . ILE . 1734 1 49 . LYS . 1734 1 50 . ASN . 1734 1 51 . GLY . 1734 1 52 . SER . 1734 1 53 . GLN . 1734 1 54 . GLY . 1734 1 55 . VAL . 1734 1 56 . TRP . 1734 1 57 . GLY . 1734 1 58 . PRO . 1734 1 59 . ILE . 1734 1 60 . PRO . 1734 1 61 . MET . 1734 1 62 . PRO . 1734 1 63 . PRO . 1734 1 64 . ASN . 1734 1 65 . ALA . 1734 1 66 . VAL . 1734 1 67 . SER . 1734 1 68 . ASP . 1734 1 69 . ASP . 1734 1 70 . GLU . 1734 1 71 . ALA . 1734 1 72 . GLN . 1734 1 73 . THR . 1734 1 74 . LEU . 1734 1 75 . ALA . 1734 1 76 . LYS . 1734 1 77 . TRP . 1734 1 78 . VAL . 1734 1 79 . LEU . 1734 1 80 . SER . 1734 1 81 . GLN . 1734 1 82 . LYS . 1734 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 . GLU 1 1 1734 1 . ASP 2 2 1734 1 . PRO 3 3 1734 1 . GLU 4 4 1734 1 . VAL 5 5 1734 1 . LEU 6 6 1734 1 . PHE 7 7 1734 1 . LYS 8 8 1734 1 . ASN 9 9 1734 1 . LYS 10 10 1734 1 . GLY 11 11 1734 1 . HEC 12 12 1734 1 . VAL 13 13 1734 1 . ALA 14 14 1734 1 . HEC 15 15 1734 1 . HIS 16 16 1734 1 . ALA 17 17 1734 1 . ILE 18 18 1734 1 . ASP 19 19 1734 1 . THR 20 20 1734 1 . LYS 21 21 1734 1 . MET 22 22 1734 1 . VAL 23 23 1734 1 . GLY 24 24 1734 1 . PRO 25 25 1734 1 . ALA 26 26 1734 1 . TYR 27 27 1734 1 . LYS 28 28 1734 1 . ASP 29 29 1734 1 . VAL 30 30 1734 1 . ALA 31 31 1734 1 . ALA 32 32 1734 1 . LYS 33 33 1734 1 . PHE 34 34 1734 1 . ALA 35 35 1734 1 . GLY 36 36 1734 1 . GLN 37 37 1734 1 . ALA 38 38 1734 1 . GLY 39 39 1734 1 . ALA 40 40 1734 1 . GLU 41 41 1734 1 . ALA 42 42 1734 1 . GLU 43 43 1734 1 . LEU 44 44 1734 1 . ALA 45 45 1734 1 . GLN 46 46 1734 1 . ARG 47 47 1734 1 . ILE 48 48 1734 1 . LYS 49 49 1734 1 . ASN 50 50 1734 1 . GLY 51 51 1734 1 . SER 52 52 1734 1 . GLN 53 53 1734 1 . GLY 54 54 1734 1 . VAL 55 55 1734 1 . TRP 56 56 1734 1 . GLY 57 57 1734 1 . PRO 58 58 1734 1 . ILE 59 59 1734 1 . PRO 60 60 1734 1 . MET 61 61 1734 1 . PRO 62 62 1734 1 . PRO 63 63 1734 1 . ASN 64 64 1734 1 . ALA 65 65 1734 1 . VAL 66 66 1734 1 . SER 67 67 1734 1 . ASP 68 68 1734 1 . ASP 69 69 1734 1 . GLU 70 70 1734 1 . ALA 71 71 1734 1 . GLN 72 72 1734 1 . THR 73 73 1734 1 . LEU 74 74 1734 1 . ALA 75 75 1734 1 . LYS 76 76 1734 1 . TRP 77 77 1734 1 . VAL 78 78 1734 1 . LEU 79 79 1734 1 . SER 80 80 1734 1 . GLN 81 81 1734 1 . LYS 82 82 1734 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 1734 _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 $cytochrome_c551 . 287 organism . 'Pseudomonas aeruginosa' . . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 1734 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 1734 _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 $cytochrome_c551 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1734 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 1734 _Chem_comp.ID HEC _Chem_comp.Provenance PDB _Chem_comp.Name 'HEME C' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEC _Chem_comp.PDB_code HEC _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 . _Chem_comp.Three_letter_code HEC _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 43 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 'not provided' _Chem_comp.Ideal_coordinates_missing_flag yes _Chem_comp.Model_coordinates_db_code 1DY7 _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 CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 1734 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1734 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 1734 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 1734 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 1734 HEC InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 1734 HEC O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 1734 HEC 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 {3,3'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 1734 HEC 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 FE FE FE FE . FE . . N 0 . . . 0 no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 1734 HEC CHA CHA CHA CHA . C . . N 0 . . . 1 no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 1734 HEC CHB CHB CHB CHB . C . . N 0 . . . 1 no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 1734 HEC CHC CHC CHC CHC . C . . N 0 . . . 1 no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 1734 HEC CHD CHD CHD CHD . C . . N 0 . . . 1 no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 1734 HEC NA NA NA 'N A' . N . . N 0 . . . 1 yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 1734 HEC C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 1734 HEC C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 1734 HEC C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 1734 HEC C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 1734 HEC CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 1734 HEC CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 1734 HEC CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 1734 HEC CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 1734 HEC O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 1734 HEC O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 1734 HEC NB NB NB 'N B' . N . . N 0 . . . 1 yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 1734 HEC C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 1734 HEC C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 1734 HEC C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 1734 HEC C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 1734 HEC CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 1734 HEC CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 1734 HEC CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 1734 HEC NC NC NC 'N C' . N . . N 0 . . . 1 yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 1734 HEC C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 1734 HEC C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 1734 HEC C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 1734 HEC C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 1734 HEC CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 1734 HEC CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 1734 HEC CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 1734 HEC ND ND ND 'N D' . N . . N 0 . . . 1 yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 1734 HEC C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 1734 HEC C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 1734 HEC C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 1734 HEC C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 1734 HEC CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 1734 HEC CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 1734 HEC CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 1734 HEC CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 1734 HEC O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 1734 HEC O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 1734 HEC HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 1734 HEC HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 1734 HEC HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 1734 HEC HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 1734 HEC HMA1 HMA1 HMA1 1HMA . H . . N 0 . . . 0 no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 1734 HEC HMA2 HMA2 HMA2 2HMA . H . . N 0 . . . 0 no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 1734 HEC HMA3 HMA3 HMA3 3HMA . H . . N 0 . . . 0 no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 1734 HEC HAA1 HAA1 HAA1 1HAA . H . . N 0 . . . 0 no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 1734 HEC HAA2 HAA2 HAA2 2HAA . H . . N 0 . . . 0 no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 1734 HEC HBA1 HBA1 HBA1 1HBA . H . . N 0 . . . 0 no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 1734 HEC HBA2 HBA2 HBA2 2HBA . H . . N 0 . . . 0 no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 1734 HEC H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 1734 HEC HMB1 HMB1 HMB1 1HMB . H . . N 0 . . . 0 no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 1734 HEC HMB2 HMB2 HMB2 2HMB . H . . N 0 . . . 0 no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 1734 HEC HMB3 HMB3 HMB3 3HMB . H . . N 0 . . . 0 no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 1734 HEC HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 1734 HEC HBB1 HBB1 HBB1 1HBB . H . . N 0 . . . 0 no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 1734 HEC HBB2 HBB2 HBB2 2HBB . H . . N 0 . . . 0 no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 1734 HEC HBB3 HBB3 HBB3 3HBB . H . . N 0 . . . 0 no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 1734 HEC HMC1 HMC1 HMC1 1HMC . H . . N 0 . . . 0 no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 1734 HEC HMC2 HMC2 HMC2 2HMC . H . . N 0 . . . 0 no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 1734 HEC HMC3 HMC3 HMC3 3HMC . H . . N 0 . . . 0 no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 1734 HEC HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 1734 HEC HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 1734 HEC HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 1734 HEC HBC3 HBC3 HBC3 3HBC . H . . N 0 . . . 0 no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 1734 HEC HMD1 HMD1 HMD1 1HMD . H . . N 0 . . . 0 no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 1734 HEC HMD2 HMD2 HMD2 2HMD . H . . N 0 . . . 0 no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 1734 HEC HMD3 HMD3 HMD3 3HMD . H . . N 0 . . . 0 no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 1734 HEC HAD1 HAD1 HAD1 1HAD . H . . N 0 . . . 0 no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 1734 HEC HAD2 HAD2 HAD2 2HAD . H . . N 0 . . . 0 no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 1734 HEC HBD1 HBD1 HBD1 1HBD . H . . N 0 . . . 0 no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 1734 HEC HBD2 HBD2 HBD2 2HBD . H . . N 0 . . . 0 no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 1734 HEC H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 1734 HEC 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 FE NA no N 1 . 1734 HEC 2 . SING FE NB no N 2 . 1734 HEC 3 . SING FE NC no N 3 . 1734 HEC 4 . SING FE ND no N 4 . 1734 HEC 5 . DOUB CHA C1A no N 5 . 1734 HEC 6 . SING CHA C4D no N 6 . 1734 HEC 7 . SING CHA HHA no N 7 . 1734 HEC 8 . DOUB CHB C4A no N 8 . 1734 HEC 9 . SING CHB C1B no N 9 . 1734 HEC 10 . SING CHB HHB no N 10 . 1734 HEC 11 . DOUB CHC C4B no N 11 . 1734 HEC 12 . SING CHC C1C no N 12 . 1734 HEC 13 . SING CHC HHC no N 13 . 1734 HEC 14 . DOUB CHD C4C no N 14 . 1734 HEC 15 . SING CHD C1D no N 15 . 1734 HEC 16 . SING CHD HHD no N 16 . 1734 HEC 17 . SING NA C1A yes N 17 . 1734 HEC 18 . SING NA C4A yes N 18 . 1734 HEC 19 . SING C1A C2A yes N 19 . 1734 HEC 20 . DOUB C2A C3A yes N 20 . 1734 HEC 21 . SING C2A CAA no N 21 . 1734 HEC 22 . SING C3A C4A yes N 22 . 1734 HEC 23 . SING C3A CMA no N 23 . 1734 HEC 24 . SING CMA HMA1 no N 24 . 1734 HEC 25 . SING CMA HMA2 no N 25 . 1734 HEC 26 . SING CMA HMA3 no N 26 . 1734 HEC 27 . SING CAA CBA no N 27 . 1734 HEC 28 . SING CAA HAA1 no N 28 . 1734 HEC 29 . SING CAA HAA2 no N 29 . 1734 HEC 30 . SING CBA CGA no N 30 . 1734 HEC 31 . SING CBA HBA1 no N 31 . 1734 HEC 32 . SING CBA HBA2 no N 32 . 1734 HEC 33 . DOUB CGA O1A no N 33 . 1734 HEC 34 . SING CGA O2A no N 34 . 1734 HEC 35 . SING O2A H2A no N 35 . 1734 HEC 36 . SING NB C1B yes N 36 . 1734 HEC 37 . SING NB C4B yes N 37 . 1734 HEC 38 . DOUB C1B C2B yes N 38 . 1734 HEC 39 . SING C2B C3B yes N 39 . 1734 HEC 40 . SING C2B CMB no N 40 . 1734 HEC 41 . SING C3B C4B yes N 41 . 1734 HEC 42 . DOUB C3B CAB no E 42 . 1734 HEC 43 . SING CMB HMB1 no N 43 . 1734 HEC 44 . SING CMB HMB2 no N 44 . 1734 HEC 45 . SING CMB HMB3 no N 45 . 1734 HEC 46 . SING CAB CBB no N 46 . 1734 HEC 47 . SING CAB HAB no N 47 . 1734 HEC 48 . SING CBB HBB1 no N 48 . 1734 HEC 49 . SING CBB HBB2 no N 49 . 1734 HEC 50 . SING CBB HBB3 no N 50 . 1734 HEC 51 . SING NC C1C yes N 51 . 1734 HEC 52 . SING NC C4C yes N 52 . 1734 HEC 53 . DOUB C1C C2C yes N 53 . 1734 HEC 54 . SING C2C C3C yes N 54 . 1734 HEC 55 . SING C2C CMC no N 55 . 1734 HEC 56 . SING C3C C4C yes N 56 . 1734 HEC 57 . DOUB C3C CAC no E 57 . 1734 HEC 58 . SING CMC HMC1 no N 58 . 1734 HEC 59 . SING CMC HMC2 no N 59 . 1734 HEC 60 . SING CMC HMC3 no N 60 . 1734 HEC 61 . SING CAC CBC no N 61 . 1734 HEC 62 . SING CAC HAC no N 62 . 1734 HEC 63 . SING CBC HBC1 no N 63 . 1734 HEC 64 . SING CBC HBC2 no N 64 . 1734 HEC 65 . SING CBC HBC3 no N 65 . 1734 HEC 66 . SING ND C1D yes N 66 . 1734 HEC 67 . SING ND C4D yes N 67 . 1734 HEC 68 . DOUB C1D C2D yes N 68 . 1734 HEC 69 . SING C2D C3D yes N 69 . 1734 HEC 70 . SING C2D CMD no N 70 . 1734 HEC 71 . DOUB C3D C4D yes N 71 . 1734 HEC 72 . SING C3D CAD no N 72 . 1734 HEC 73 . SING CMD HMD1 no N 73 . 1734 HEC 74 . SING CMD HMD2 no N 74 . 1734 HEC 75 . SING CMD HMD3 no N 75 . 1734 HEC 76 . SING CAD CBD no N 76 . 1734 HEC 77 . SING CAD HAD1 no N 77 . 1734 HEC 78 . SING CAD HAD2 no N 78 . 1734 HEC 79 . SING CBD CGD no N 79 . 1734 HEC 80 . SING CBD HBD1 no N 80 . 1734 HEC 81 . SING CBD HBD2 no N 81 . 1734 HEC 82 . DOUB CGD O1D no N 82 . 1734 HEC 83 . SING CGD O2D no N 83 . 1734 HEC 84 . SING O2D H2D no N 84 . 1734 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1734 _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 1734 _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 . n/a 1734 1 temperature 305 . K 1734 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 1734 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 1734 _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 unknown unknown . 0 'spectrometer information not available' . . 1734 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 1734 _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 . . . . . . . . . . . . . . . . 1734 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 1734 _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 C . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1734 1 H . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1734 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 1734 _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 . 1734 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 16 16 HIS CA C 13 74.7 . . 1 . . . . . . . . 1734 1 2 . 1 1 16 16 HIS HA H 1 8.14 . . 1 . . . . . . . . 1734 1 3 . 1 1 16 16 HIS CB C 13 26.1 . . 1 . . . . . . . . 1734 1 4 . 1 1 16 16 HIS HB2 H 1 8.24 . . 2 . . . . . . . . 1734 1 5 . 1 1 16 16 HIS HB3 H 1 6.5 . . 2 . . . . . . . . 1734 1 6 . 1 1 24 24 GLY CA C 13 28.4 . . 1 . . . . . . . . 1734 1 7 . 1 1 24 24 GLY HA2 H 1 3.02 . . 2 . . . . . . . . 1734 1 8 . 1 1 24 24 GLY HA3 H 1 .27 . . 2 . . . . . . . . 1734 1 9 . 1 1 25 25 PRO CD C 13 61.5 . . 1 . . . . . . . . 1734 1 10 . 1 1 25 25 PRO HD2 H 1 -2.57 . . 1 . . . . . . . . 1734 1 11 . 1 1 25 25 PRO HD3 H 1 -2.57 . . 1 . . . . . . . . 1734 1 12 . 1 1 61 61 MET CB C 13 .2 . . 1 . . . . . . . . 1734 1 13 . 1 1 61 61 MET HB2 H 1 .83 . . 2 . . . . . . . . 1734 1 14 . 1 1 61 61 MET HB3 H 1 5.26 . . 2 . . . . . . . . 1734 1 15 . 1 1 61 61 MET CE C 13 68.1 . . 1 . . . . . . . . 1734 1 16 . 1 1 61 61 MET HE1 H 1 -16.38 . . 1 . . . . . . . . 1734 1 17 . 1 1 61 61 MET HE2 H 1 -16.38 . . 1 . . . . . . . . 1734 1 18 . 1 1 61 61 MET HE3 H 1 -16.38 . . 1 . . . . . . . . 1734 1 stop_ save_