data_5087 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5087 _Entry.Title ; Characterization of Hydrogenobacter thermophilus Cytochromes c(552) Expressed in the Cytoplasm and Periplasm of Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-23 _Entry.Accession_date 2001-07-24 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details ; Ht p-cyt c-552 is Ht cyt c-552 expressed in the periplasm of E. coli, and has a native-like fold. Ht c-cyt c-552 is Ht cyt c-552 expressed in the cytoplasm of E. coli. Ht c-cyt c-552 retains the N-terminal Met and is less stable than native. The protein reported in the PDB (1AYG) was isolated from the native organism, and these are recombinant samples. ; _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 Elizabeth Karan . F. . 5087 2 Brandy Russell . S. . 5087 3 Kara Bren . L. . 5087 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5087 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 24 5087 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-08-22 2001-07-23 original author . 5087 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5086 'reduced periplasmic Hydrogenobacter thermophilus cytochrome c-552' 5087 BMRB 5088 'reduced cytosolic Hydrogenobacter thermophilus cytochrome c-552' 5087 BMRB 5089 'oxidized cytosolic Hydrogenobacter thermophilus cytochrome c-552' 5087 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5087 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21932593 _Citation.DOI . _Citation.PubMed_ID 11935350 _Citation.Full_citation . _Citation.Title ; Characterization of Hydrogenobacter thermophilus Cytochromes c(552) Expressed in the Cytoplasm and Periplasm of Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 260 _Citation.Page_last 272 _Citation.Year 2002 _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 Elizabeth Karan . F. . 5087 1 2 Brandy Russell . S. . 5087 1 3 Kara Bren . L. . 5087 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cytochrome 5087 1 thermophilic 5087 1 'Hydrogenobacter thermophilus' 5087 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Ht_cyt_c-552 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Ht_cyt_c-552 _Assembly.Entry_ID 5087 _Assembly.ID 1 _Assembly.Name 'Hydrogenobacter thermophilus cytochrome c-552' _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 yes _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5087 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Ht p-cyt c-552' 1 $c-552 . . . native . . . . . 5087 1 2 heme 2 $HEC . . . native . . . . . 5087 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 10 10 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 5087 1 2 thioether single . 1 . 1 CYS 13 13 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 5087 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1AYG . . . . . ; The protein reported in the PDB was isolated from the native organism, and these are recombinant samples. Ht c-cyt c-552 retains an N-terminal Met. ; 5087 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hydrogenobacter thermophilus cytochrome c-552' system 5087 1 'Ht cyt c-552' abbreviation 5087 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'putative electron transfer' 5087 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_c-552 _Entity.Sf_category entity _Entity.Sf_framecode c-552 _Entity.Entry_ID 5087 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c-552' _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 ; NEQLAKQKGCMACHDLKAKK VGPAYADVAKKYAGRKDAVD YLAGKIKKGGSGVWGSVPMP PQNVTDAEAKQLAQWILSIK ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9187 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 10134 . cytc . . . . . 100.00 80 100.00 100.00 5.34e-49 . . . . 5087 1 2 no BMRB 10135 . cytc . . . . . 100.00 80 100.00 100.00 5.34e-49 . . . . 5087 1 3 no BMRB 17053 . Cc6 . . . . . 100.00 80 100.00 100.00 5.34e-49 . . . . 5087 1 4 no BMRB 5086 . c-552 . . . . . 100.00 80 100.00 100.00 5.34e-49 . . . . 5087 1 5 no BMRB 5088 . c-552 . . . . . 100.00 81 100.00 100.00 4.41e-49 . . . . 5087 1 6 no BMRB 5089 . c-552 . . . . . 100.00 81 100.00 100.00 4.41e-49 . . . . 5087 1 7 no BMRB 6033 . HT-c552 . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 5087 1 8 no PDB 1AYG . "Solution Structure Of Cytochrome C-552, Nmr, 20 Structures" . . . . . 98.75 80 100.00 100.00 5.73e-48 . . . . 5087 1 9 no PDB 1YNR . "Crystal Structure Of The Cytochrome C-552 From Hydrogenobacter Thermophilus At 2.0 Resolution" . . . . . 100.00 80 100.00 100.00 5.34e-49 . . . . 5087 1 10 no PDB 2AI5 . "Solution Structure Of Cytochrome C552, Determined By Distributed Computing Implementation For Nmr Data" . . . . . 98.75 80 100.00 100.00 5.73e-48 . . . . 5087 1 11 no PDB 3VYM . "Dimeric Hydrogenobacter Thermophilus Cytochrome C552" . . . . . 100.00 80 100.00 100.00 5.34e-49 . . . . 5087 1 12 no DBJ BAI69446 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 13 no EMBL CAA40902 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 14 no GB ADO45379 . "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 15 no REF WP_012963626 . "cytochrome C' [Hydrogenobacter thermophilus]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 16 no REF YP_003432647 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 17 no REF YP_005511672 . "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 18 no SP P15452 . "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552; Flags: Precursor [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 100.00 100.00 2.20e-49 . . . . 5087 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c-552' common 5087 1 'cyt c-552' abbreviation 5087 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 3 ASN . 5087 1 2 4 GLU . 5087 1 3 5 GLN . 5087 1 4 6 LEU . 5087 1 5 7 ALA . 5087 1 6 8 LYS . 5087 1 7 9 GLN . 5087 1 8 10 LYS . 5087 1 9 11 GLY . 5087 1 10 12 CYS . 5087 1 11 13 MET . 5087 1 12 14 ALA . 5087 1 13 15 CYS . 5087 1 14 16 HIS . 5087 1 15 17 ASP . 5087 1 16 18 LEU . 5087 1 17 19 LYS . 5087 1 18 20 ALA . 5087 1 19 21 LYS . 5087 1 20 22 LYS . 5087 1 21 23 VAL . 5087 1 22 24 GLY . 5087 1 23 25 PRO . 5087 1 24 26 ALA . 5087 1 25 27 TYR . 5087 1 26 28 ALA . 5087 1 27 29 ASP . 5087 1 28 30 VAL . 5087 1 29 31 ALA . 5087 1 30 32 LYS . 5087 1 31 33 LYS . 5087 1 32 34 TYR . 5087 1 33 35 ALA . 5087 1 34 36 GLY . 5087 1 35 37 ARG . 5087 1 36 38 LYS . 5087 1 37 39 ASP . 5087 1 38 40 ALA . 5087 1 39 41 VAL . 5087 1 40 42 ASP . 5087 1 41 43 TYR . 5087 1 42 44 LEU . 5087 1 43 45 ALA . 5087 1 44 46 GLY . 5087 1 45 47 LYS . 5087 1 46 48 ILE . 5087 1 47 49 LYS . 5087 1 48 50 LYS . 5087 1 49 51 GLY . 5087 1 50 52 GLY . 5087 1 51 53 SER . 5087 1 52 54 GLY . 5087 1 53 55 VAL . 5087 1 54 56 TRP . 5087 1 55 57 GLY . 5087 1 56 58 SER . 5087 1 57 59 VAL . 5087 1 58 60 PRO . 5087 1 59 61 MET . 5087 1 60 62 PRO . 5087 1 61 63 PRO . 5087 1 62 64 GLN . 5087 1 63 65 ASN . 5087 1 64 66 VAL . 5087 1 65 67 THR . 5087 1 66 68 ASP . 5087 1 67 69 ALA . 5087 1 68 70 GLU . 5087 1 69 71 ALA . 5087 1 70 72 LYS . 5087 1 71 73 GLN . 5087 1 72 74 LEU . 5087 1 73 75 ALA . 5087 1 74 76 GLN . 5087 1 75 77 TRP . 5087 1 76 78 ILE . 5087 1 77 79 LEU . 5087 1 78 80 SER . 5087 1 79 81 ILE . 5087 1 80 82 LYS . 5087 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 . ASN 1 1 5087 1 . GLU 2 2 5087 1 . GLN 3 3 5087 1 . LEU 4 4 5087 1 . ALA 5 5 5087 1 . LYS 6 6 5087 1 . GLN 7 7 5087 1 . LYS 8 8 5087 1 . GLY 9 9 5087 1 . CYS 10 10 5087 1 . MET 11 11 5087 1 . ALA 12 12 5087 1 . CYS 13 13 5087 1 . HIS 14 14 5087 1 . ASP 15 15 5087 1 . LEU 16 16 5087 1 . LYS 17 17 5087 1 . ALA 18 18 5087 1 . LYS 19 19 5087 1 . LYS 20 20 5087 1 . VAL 21 21 5087 1 . GLY 22 22 5087 1 . PRO 23 23 5087 1 . ALA 24 24 5087 1 . TYR 25 25 5087 1 . ALA 26 26 5087 1 . ASP 27 27 5087 1 . VAL 28 28 5087 1 . ALA 29 29 5087 1 . LYS 30 30 5087 1 . LYS 31 31 5087 1 . TYR 32 32 5087 1 . ALA 33 33 5087 1 . GLY 34 34 5087 1 . ARG 35 35 5087 1 . LYS 36 36 5087 1 . ASP 37 37 5087 1 . ALA 38 38 5087 1 . VAL 39 39 5087 1 . ASP 40 40 5087 1 . TYR 41 41 5087 1 . LEU 42 42 5087 1 . ALA 43 43 5087 1 . GLY 44 44 5087 1 . LYS 45 45 5087 1 . ILE 46 46 5087 1 . LYS 47 47 5087 1 . LYS 48 48 5087 1 . GLY 49 49 5087 1 . GLY 50 50 5087 1 . SER 51 51 5087 1 . GLY 52 52 5087 1 . VAL 53 53 5087 1 . TRP 54 54 5087 1 . GLY 55 55 5087 1 . SER 56 56 5087 1 . VAL 57 57 5087 1 . PRO 58 58 5087 1 . MET 59 59 5087 1 . PRO 60 60 5087 1 . PRO 61 61 5087 1 . GLN 62 62 5087 1 . ASN 63 63 5087 1 . VAL 64 64 5087 1 . THR 65 65 5087 1 . ASP 66 66 5087 1 . ALA 67 67 5087 1 . GLU 68 68 5087 1 . ALA 69 69 5087 1 . LYS 70 70 5087 1 . GLN 71 71 5087 1 . LEU 72 72 5087 1 . ALA 73 73 5087 1 . GLN 74 74 5087 1 . TRP 75 75 5087 1 . ILE 76 76 5087 1 . LEU 77 77 5087 1 . SER 78 78 5087 1 . ILE 79 79 5087 1 . LYS 80 80 5087 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5087 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_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 . HEC . 5087 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5087 _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 $c-552 . 940 organism . 'Hydrogenobacter thermophilus' . . . Bacteria . Hydrogenobacter thermophilus . . . . . . . . . . . . . . . . . . . . . 5087 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 5087 _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 $c-552 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . 'Expressed in the periplasm of E. coli.' . . 5087 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 5087 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _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 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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 9 14:10:39 2011 ; _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 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 5087 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 5087 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 5087 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 5087 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 'OpenEye OEToolkits' 1.5.0 5087 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 5087 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5087 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 5087 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 . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 5087 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5087 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5087 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5087 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5087 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5087 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5087 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5087 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5087 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5087 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5087 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5087 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5087 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5087 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5087 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5087 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5087 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5087 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5087 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5087 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5087 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5087 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5087 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5087 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5087 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5087 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5087 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5087 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5087 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5087 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5087 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5087 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5087 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5087 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5087 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5087 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5087 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5087 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5087 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5087 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5087 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5087 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5087 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5087 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5087 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5087 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5087 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5087 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5087 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5087 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5087 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5087 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5087 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5087 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5087 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5087 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5087 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5087 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5087 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5087 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5087 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5087 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5087 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5087 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5087 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5087 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5087 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5087 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5087 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5087 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5087 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5087 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5087 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5087 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5087 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5087 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5087 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 . 5087 HEC 2 . SING FE NB no N 2 . 5087 HEC 3 . SING FE NC no N 3 . 5087 HEC 4 . SING FE ND no N 4 . 5087 HEC 5 . DOUB CHA C1A no N 5 . 5087 HEC 6 . SING CHA C4D no N 6 . 5087 HEC 7 . SING CHA HHA no N 7 . 5087 HEC 8 . DOUB CHB C4A no N 8 . 5087 HEC 9 . SING CHB C1B no N 9 . 5087 HEC 10 . SING CHB HHB no N 10 . 5087 HEC 11 . DOUB CHC C4B no N 11 . 5087 HEC 12 . SING CHC C1C no N 12 . 5087 HEC 13 . SING CHC HHC no N 13 . 5087 HEC 14 . DOUB CHD C4C no N 14 . 5087 HEC 15 . SING CHD C1D no N 15 . 5087 HEC 16 . SING CHD HHD no N 16 . 5087 HEC 17 . SING NA C1A yes N 17 . 5087 HEC 18 . SING NA C4A yes N 18 . 5087 HEC 19 . SING C1A C2A yes N 19 . 5087 HEC 20 . DOUB C2A C3A yes N 20 . 5087 HEC 21 . SING C2A CAA no N 21 . 5087 HEC 22 . SING C3A C4A yes N 22 . 5087 HEC 23 . SING C3A CMA no N 23 . 5087 HEC 24 . SING CMA HMA1 no N 24 . 5087 HEC 25 . SING CMA HMA2 no N 25 . 5087 HEC 26 . SING CMA HMA3 no N 26 . 5087 HEC 27 . SING CAA CBA no N 27 . 5087 HEC 28 . SING CAA HAA1 no N 28 . 5087 HEC 29 . SING CAA HAA2 no N 29 . 5087 HEC 30 . SING CBA CGA no N 30 . 5087 HEC 31 . SING CBA HBA1 no N 31 . 5087 HEC 32 . SING CBA HBA2 no N 32 . 5087 HEC 33 . DOUB CGA O1A no N 33 . 5087 HEC 34 . SING CGA O2A no N 34 . 5087 HEC 35 . SING O2A H2A no N 35 . 5087 HEC 36 . SING NB C1B yes N 36 . 5087 HEC 37 . SING NB C4B yes N 37 . 5087 HEC 38 . DOUB C1B C2B yes N 38 . 5087 HEC 39 . SING C2B C3B yes N 39 . 5087 HEC 40 . SING C2B CMB no N 40 . 5087 HEC 41 . SING C3B C4B yes N 41 . 5087 HEC 42 . DOUB C3B CAB no E 42 . 5087 HEC 43 . SING CMB HMB1 no N 43 . 5087 HEC 44 . SING CMB HMB2 no N 44 . 5087 HEC 45 . SING CMB HMB3 no N 45 . 5087 HEC 46 . SING CAB CBB no N 46 . 5087 HEC 47 . SING CAB HAB no N 47 . 5087 HEC 48 . SING CBB HBB1 no N 48 . 5087 HEC 49 . SING CBB HBB2 no N 49 . 5087 HEC 50 . SING CBB HBB3 no N 50 . 5087 HEC 51 . SING NC C1C yes N 51 . 5087 HEC 52 . SING NC C4C yes N 52 . 5087 HEC 53 . DOUB C1C C2C yes N 53 . 5087 HEC 54 . SING C2C C3C yes N 54 . 5087 HEC 55 . SING C2C CMC no N 55 . 5087 HEC 56 . SING C3C C4C yes N 56 . 5087 HEC 57 . DOUB C3C CAC no E 57 . 5087 HEC 58 . SING CMC HMC1 no N 58 . 5087 HEC 59 . SING CMC HMC2 no N 59 . 5087 HEC 60 . SING CMC HMC3 no N 60 . 5087 HEC 61 . SING CAC CBC no N 61 . 5087 HEC 62 . SING CAC HAC no N 62 . 5087 HEC 63 . SING CBC HBC1 no N 63 . 5087 HEC 64 . SING CBC HBC2 no N 64 . 5087 HEC 65 . SING CBC HBC3 no N 65 . 5087 HEC 66 . SING ND C1D yes N 66 . 5087 HEC 67 . SING ND C4D yes N 67 . 5087 HEC 68 . DOUB C1D C2D yes N 68 . 5087 HEC 69 . SING C2D C3D yes N 69 . 5087 HEC 70 . SING C2D CMD no N 70 . 5087 HEC 71 . DOUB C3D C4D yes N 71 . 5087 HEC 72 . SING C3D CAD no N 72 . 5087 HEC 73 . SING CMD HMD1 no N 73 . 5087 HEC 74 . SING CMD HMD2 no N 74 . 5087 HEC 75 . SING CMD HMD3 no N 75 . 5087 HEC 76 . SING CAD CBD no N 76 . 5087 HEC 77 . SING CAD HAD1 no N 77 . 5087 HEC 78 . SING CAD HAD2 no N 78 . 5087 HEC 79 . SING CBD CGD no N 79 . 5087 HEC 80 . SING CBD HBD1 no N 80 . 5087 HEC 81 . SING CBD HBD2 no N 81 . 5087 HEC 82 . DOUB CGD O1D no N 82 . 5087 HEC 83 . SING CGD O2D no N 83 . 5087 HEC 84 . SING O2D H2D no N 84 . 5087 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5087 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Samples were oxidized with a 5-fold molar excess of potassium ferricyanide.' _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'cytochrome c-552' . . . 1 $c-552 . . 2.13 . . mM . . . . 5087 1 2 'heme c' . . . 2 $HEC . . 2.13 . . mM . . . . 5087 1 3 'sodium acetate' [U-2H] . . . . . . 120 . . mM . . . . 5087 1 4 'potassium ferricyanide' . . . . . . . . 11 . mM . . . . 5087 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5087 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Samples were oxidized with a 5-fold molar excess of potassium ferricyanide.' 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 0.1 na 5087 1 temperature 298 0.2 K 5087 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5087 _Software.ID 1 _Software.Name FELIX _Software.Version 97 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5087 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5087 _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 NMR_spectrometer_1 Varian INOVA . 500 . . . 5087 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 5087 _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 '1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5087 1 2 '1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 5087 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5087 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5087 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5087 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5087 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5087 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H TOCSY' 1 $sample_1 . 5087 1 2 '1H NOESY' 1 $sample_1 . 5087 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 . 2 2 1 1 HEC HMB1 H 1 18.16 0.05 . 1 . . . . . . . . 5087 1 2 . 2 2 1 1 HEC HMB2 H 1 18.16 0.05 . 1 . . . . . . . . 5087 1 3 . 2 2 1 1 HEC HMB3 H 1 18.16 0.05 . 1 . . . . . . . . 5087 1 4 . 2 2 1 1 HEC HMC1 H 1 22.29 0.05 . 1 . . . . . . . . 5087 1 5 . 2 2 1 1 HEC HMC2 H 1 22.29 0.05 . 1 . . . . . . . . 5087 1 6 . 2 2 1 1 HEC HMC3 H 1 22.29 0.05 . 1 . . . . . . . . 5087 1 7 . 2 2 1 1 HEC HAC H 1 0.25 0.05 . 1 . . . . . . . . 5087 1 8 . 2 2 1 1 HEC HBC1 H 1 1.20 0.05 . 1 . . . . . . . . 5087 1 9 . 2 2 1 1 HEC HBC2 H 1 1.20 0.05 . 1 . . . . . . . . 5087 1 10 . 2 2 1 1 HEC HBC3 H 1 1.20 0.05 . 1 . . . . . . . . 5087 1 11 . 2 2 1 1 HEC HMD1 H 1 22.89 0.05 . 1 . . . . . . . . 5087 1 12 . 2 2 1 1 HEC HMD2 H 1 22.89 0.05 . 1 . . . . . . . . 5087 1 13 . 2 2 1 1 HEC HMD3 H 1 22.89 0.05 . 1 . . . . . . . . 5087 1 14 . 2 2 1 1 HEC HAD1 H 1 3.60 0.05 . 2 . . . . . . . . 5087 1 15 . 2 2 1 1 HEC HAA1 H 1 12.98 0.05 . 2 . . . . . . . . 5087 1 16 . 2 2 1 1 HEC HAA2 H 1 2.20 0.05 . 2 . . . . . . . . 5087 1 17 . 2 2 1 1 HEC HBA1 H 1 -1.13 0.05 . 2 . . . . . . . . 5087 1 18 . 2 2 1 1 HEC HBA2 H 1 -1.13 0.05 . 2 . . . . . . . . 5087 1 19 . 2 2 1 1 HEC HMA1 H 1 24.28 0.05 . 1 . . . . . . . . 5087 1 20 . 2 2 1 1 HEC HMA2 H 1 24.28 0.05 . 1 . . . . . . . . 5087 1 21 . 2 2 1 1 HEC HMA3 H 1 24.28 0.05 . 1 . . . . . . . . 5087 1 22 . 2 2 1 1 HEC HHC H 1 -0.42 0.05 . 1 . . . . . . . . 5087 1 23 . 2 2 1 1 HEC HHD H 1 9.07 0.05 . 1 . . . . . . . . 5087 1 24 . 2 2 1 1 HEC HHA H 1 -1.17 0.05 . 1 . . . . . . . . 5087 1 stop_ save_