data_50853 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50853 _Entry.Title ; Heme chemical shifts assignment of the PpcBF6L from Geobacter sulfurreducens ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-26 _Entry.Accession_date 2021-03-26 _Entry.Last_release_date 2021-03-26 _Entry.Original_release_date 2021-03-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Marta Silva . A. . . 50853 2 Pilar Portela . C. . . 50853 3 Carlos Salgueiro . A. . . 50853 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50853 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 36 50853 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 2 . . 2021-11-14 2021-03-26 update BMRB 'update entry citation' 50853 1 . . 2021-07-14 2021-03-26 original author 'original release' 50853 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50855 'Heme chemical shifts assignment of the PpcEF6L from Geobacter sulfurreducens' 50853 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50853 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34190983 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Rational design of electron/proton transfer mechanisms in the exoelectrogenic bacteria Geobacter sulfurreducens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 478 _Citation.Journal_issue 14 _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 2871 _Citation.Page_last 2887 _Citation.Year 2021 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Marta Silva . A. . . 50853 1 2 Pilar Portela . C. . . 50853 1 3 Carlos Salgueiro . A. . . 50853 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50853 _Assembly.ID 1 _Assembly.Name 'Cytochrome PpcBF6L from Geobacter sulfurreducens' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 3 _Assembly.Metal_ions 3 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic yes _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 PpcBF6L_Polypeptide 1 $entity_1 . . no native no no . . . 50853 1 2 'HEM 1' 2 $entity_HEM . . yes native no no . . . 50853 1 3 'HEM 2' 2 $entity_HEM . . yes native no no . . . 50853 1 4 'HEM 3' 2 $entity_HEM . . yes native no no . . . 50853 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_asym_ID_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_asym_ID_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 27 27 SG . 2 . 2 HEM 1 1 CAB . . . . . . . . . . . . 50853 1 2 thioether single . 1 . 1 CYS 30 30 SG . 2 . 2 HEM 1 1 CAC . . . . . . . . . . . . 50853 1 3 thioether single . 1 . 1 CYS 51 51 SG . 3 . 2 HEM 1 1 CAB . . . . . . . . . . . . 50853 1 4 thioether single . 1 . 1 CYS 54 54 SG . 3 . 2 HEM 1 1 CAC . . . . . . . . . . . . 50853 1 5 thioether single . 1 . 1 CYS 65 65 SG . 4 . 2 HEM 1 1 CAB . . . . . . . . . . . . 50853 1 6 thioether single . 1 . 1 CYS 68 68 SG . 4 . 2 HEM 1 1 CAC . . . . . . . . . . . . 50853 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50853 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; ADTMTLTAKNGNVTFDHKKH QTIVPDCAVCHGKTPGKIEG FGKEMAHGKSCKGCHEEMKK GPTKCGECHKK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _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 . _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 . ALA . 50853 1 2 . ASP . 50853 1 3 . THR . 50853 1 4 . MET . 50853 1 5 . THR . 50853 1 6 . LEU . 50853 1 7 . THR . 50853 1 8 . ALA . 50853 1 9 . LYS . 50853 1 10 . ASN . 50853 1 11 . GLY . 50853 1 12 . ASN . 50853 1 13 . VAL . 50853 1 14 . THR . 50853 1 15 . PHE . 50853 1 16 . ASP . 50853 1 17 . HIS . 50853 1 18 . LYS . 50853 1 19 . LYS . 50853 1 20 . HIS . 50853 1 21 . GLN . 50853 1 22 . THR . 50853 1 23 . ILE . 50853 1 24 . VAL . 50853 1 25 . PRO . 50853 1 26 . ASP . 50853 1 27 . CYS . 50853 1 28 . ALA . 50853 1 29 . VAL . 50853 1 30 . CYS . 50853 1 31 . HIS . 50853 1 32 . GLY . 50853 1 33 . LYS . 50853 1 34 . THR . 50853 1 35 . PRO . 50853 1 36 . GLY . 50853 1 37 . LYS . 50853 1 38 . ILE . 50853 1 39 . GLU . 50853 1 40 . GLY . 50853 1 41 . PHE . 50853 1 42 . GLY . 50853 1 43 . LYS . 50853 1 44 . GLU . 50853 1 45 . MET . 50853 1 46 . ALA . 50853 1 47 . HIS . 50853 1 48 . GLY . 50853 1 49 . LYS . 50853 1 50 . SER . 50853 1 51 . CYS . 50853 1 52 . LYS . 50853 1 53 . GLY . 50853 1 54 . CYS . 50853 1 55 . HIS . 50853 1 56 . GLU . 50853 1 57 . GLU . 50853 1 58 . MET . 50853 1 59 . LYS . 50853 1 60 . LYS . 50853 1 61 . GLY . 50853 1 62 . PRO . 50853 1 63 . THR . 50853 1 64 . LYS . 50853 1 65 . CYS . 50853 1 66 . GLY . 50853 1 67 . GLU . 50853 1 68 . CYS . 50853 1 69 . HIS . 50853 1 70 . LYS . 50853 1 71 . LYS . 50853 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 . ALA 1 1 50853 1 . ASP 2 2 50853 1 . THR 3 3 50853 1 . MET 4 4 50853 1 . THR 5 5 50853 1 . LEU 6 6 50853 1 . THR 7 7 50853 1 . ALA 8 8 50853 1 . LYS 9 9 50853 1 . ASN 10 10 50853 1 . GLY 11 11 50853 1 . ASN 12 12 50853 1 . VAL 13 13 50853 1 . THR 14 14 50853 1 . PHE 15 15 50853 1 . ASP 16 16 50853 1 . HIS 17 17 50853 1 . LYS 18 18 50853 1 . LYS 19 19 50853 1 . HIS 20 20 50853 1 . GLN 21 21 50853 1 . THR 22 22 50853 1 . ILE 23 23 50853 1 . VAL 24 24 50853 1 . PRO 25 25 50853 1 . ASP 26 26 50853 1 . CYS 27 27 50853 1 . ALA 28 28 50853 1 . VAL 29 29 50853 1 . CYS 30 30 50853 1 . HIS 31 31 50853 1 . GLY 32 32 50853 1 . LYS 33 33 50853 1 . THR 34 34 50853 1 . PRO 35 35 50853 1 . GLY 36 36 50853 1 . LYS 37 37 50853 1 . ILE 38 38 50853 1 . GLU 39 39 50853 1 . GLY 40 40 50853 1 . PHE 41 41 50853 1 . GLY 42 42 50853 1 . LYS 43 43 50853 1 . GLU 44 44 50853 1 . MET 45 45 50853 1 . ALA 46 46 50853 1 . HIS 47 47 50853 1 . GLY 48 48 50853 1 . LYS 49 49 50853 1 . SER 50 50 50853 1 . CYS 51 51 50853 1 . LYS 52 52 50853 1 . GLY 53 53 50853 1 . CYS 54 54 50853 1 . HIS 55 55 50853 1 . GLU 56 56 50853 1 . GLU 57 57 50853 1 . MET 58 58 50853 1 . LYS 59 59 50853 1 . LYS 60 60 50853 1 . GLY 61 61 50853 1 . PRO 62 62 50853 1 . THR 63 63 50853 1 . LYS 64 64 50853 1 . CYS 65 65 50853 1 . GLY 66 66 50853 1 . GLU 67 67 50853 1 . CYS 68 68 50853 1 . HIS 69 69 50853 1 . LYS 70 70 50853 1 . LYS 71 71 50853 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 50853 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name entity_HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic yes _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 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 50853 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 50853 2 HEM 'Three letter code' 50853 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 50853 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50853 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 35554 organism . 'Geobacter sulfurreducens' 'Geobacter sulfurreducens' . . Bacteria . Geobacter sulfurreducens . . . . . . . . . . . 'ppcB (GSU0364)' . 50853 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50853 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pVA203_PpcBF6L . . . 50853 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 50853 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; _Chem_comp.Mon_nstd_flag no _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 HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O SMILES ACDLabs 12.01 50853 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES CACTVS 3.385 50853 HEM CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C SMILES_CANONICAL CACTVS 3.385 50853 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 50853 HEM Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50853 HEM ; 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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; ; InChI InChI 1.03 50853 HEM KABFMIBPWCXCRK-RGGAHWMASA-L InChIKey InChI 1.03 50853 HEM 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-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 50853 HEM [3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron 'SYSTEMATIC NAME' ACDLabs 12.01 50853 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 N N . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 50853 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 N N . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 50853 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 N N . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 50853 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 N N . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 50853 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 Y N . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 50853 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 Y N . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 50853 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 Y N . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 50853 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 50853 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 N N . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 50853 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 N N . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 50853 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 N N . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 50853 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 N N . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 50853 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 50853 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 50853 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 N N . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 50853 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 N N . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 50853 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 N N . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 50853 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 N N . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 50853 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 N N . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 50853 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 N N . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 50853 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 N N . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 50853 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 Y N . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 50853 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 Y N . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 50853 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 Y N . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 50853 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 Y N . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 50853 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 N N . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 50853 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 N N . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 50853 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 N N . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 50853 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 N N . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 50853 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 N N . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 50853 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 N N . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 50853 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 N N . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 50853 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 N N . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 50853 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 N N . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 50853 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 N N . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 50853 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 N N . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 50853 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 N N . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 50853 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 N N . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 50853 HEM NA NA NA NA . N . . N 0 . . . 1 Y N . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 50853 HEM NB NB NB NB . N . . N 0 . . . 1 N N . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 50853 HEM NC NC NC NC . N . . N 0 . . . 1 Y N . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 50853 HEM ND ND ND ND . N . . N 0 . . . 1 N N . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 50853 HEM FE FE FE FE . FE . . N 0 . . . 0 N N . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 50853 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 N N . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 50853 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 N N . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 50853 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 N N . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 50853 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 N N . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 50853 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 N N . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 50853 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 N N . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 50853 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 3.905 . -15.575 . 40.197 . -3.662 -3.862 0.782 50 . 50853 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 N N . . . . 3.268 . -16.991 . 41.102 . -4.024 -2.121 0.869 51 . 50853 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 N N . . . . 5.368 . -18.237 . 40.627 . -3.825 -1.956 -1.597 52 . 50853 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 N N . . . . 6.004 . -16.819 . 39.725 . -3.464 -3.697 -1.684 53 . 50853 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 N N . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 50853 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 N N . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 50853 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 N N . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 50853 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 N N . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 50853 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 N N . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 50853 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 N N . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 50853 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 N N . . . . 0.153 . -25.793 . 33.346 . 6.554 1.949 -0.639 60 . 50853 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 N N . . . . -0.196 . -24.182 . 32.634 . 6.110 3.316 -1.689 61 . 50853 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 N N . . . . 1.472 . -24.846 . 32.578 . 6.362 3.578 0.053 62 . 50853 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 N N . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 50853 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 N N . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 50853 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 N N . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 50853 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 N N . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 50853 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 N N . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 50853 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 N N . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 50853 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 N N . . . . 2.055 . -22.216 . 42.999 . -4.052 1.687 1.738 69 . 50853 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 N N . . . . 2.943 . -20.719 . 42.554 . -3.893 3.459 1.677 70 . 50853 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 N N . . . . 0.767 . -19.646 . 41.835 . -4.262 3.408 -0.775 71 . 50853 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 N N . . . . -0.119 . -21.141 . 42.290 . -4.421 1.636 -0.714 72 . 50853 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 N N . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 50853 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 N N . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 50853 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 N N . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 50853 HEM 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 CHA C1A N N 1 . 50853 HEM 2 . DOUB CHA C4D N N 2 . 50853 HEM 3 . SING CHA HHA N N 3 . 50853 HEM 4 . SING CHB C4A N N 4 . 50853 HEM 5 . DOUB CHB C1B N N 5 . 50853 HEM 6 . SING CHB HHB N N 6 . 50853 HEM 7 . SING CHC C4B N N 7 . 50853 HEM 8 . DOUB CHC C1C N N 8 . 50853 HEM 9 . SING CHC HHC N N 9 . 50853 HEM 10 . DOUB CHD C4C N N 10 . 50853 HEM 11 . SING CHD C1D N N 11 . 50853 HEM 12 . SING CHD HHD N N 12 . 50853 HEM 13 . DOUB C1A C2A Y N 13 . 50853 HEM 14 . SING C1A NA Y N 14 . 50853 HEM 15 . SING C2A C3A Y N 15 . 50853 HEM 16 . SING C2A CAA N N 16 . 50853 HEM 17 . DOUB C3A C4A Y N 17 . 50853 HEM 18 . SING C3A CMA N N 18 . 50853 HEM 19 . SING C4A NA Y N 19 . 50853 HEM 20 . SING CMA HMA N N 20 . 50853 HEM 21 . SING CMA HMAA N N 21 . 50853 HEM 22 . SING CMA HMAB N N 22 . 50853 HEM 23 . SING CAA CBA N N 23 . 50853 HEM 24 . SING CAA HAA N N 24 . 50853 HEM 25 . SING CAA HAAA N N 25 . 50853 HEM 26 . SING CBA CGA N N 26 . 50853 HEM 27 . SING CBA HBA N N 27 . 50853 HEM 28 . SING CBA HBAA N N 28 . 50853 HEM 29 . DOUB CGA O1A N N 29 . 50853 HEM 30 . SING CGA O2A N N 30 . 50853 HEM 31 . SING C1B C2B N N 31 . 50853 HEM 32 . SING C1B NB N N 32 . 50853 HEM 33 . DOUB C2B C3B N N 33 . 50853 HEM 34 . SING C2B CMB N N 34 . 50853 HEM 35 . SING C3B C4B N N 35 . 50853 HEM 36 . SING C3B CAB N N 36 . 50853 HEM 37 . DOUB C4B NB N N 37 . 50853 HEM 38 . SING CMB HMB N N 38 . 50853 HEM 39 . SING CMB HMBA N N 39 . 50853 HEM 40 . SING CMB HMBB N N 40 . 50853 HEM 41 . DOUB CAB CBB N N 41 . 50853 HEM 42 . SING CAB HAB N N 42 . 50853 HEM 43 . SING CBB HBB N N 43 . 50853 HEM 44 . SING CBB HBBA N N 44 . 50853 HEM 45 . SING C1C C2C Y N 45 . 50853 HEM 46 . SING C1C NC Y N 46 . 50853 HEM 47 . DOUB C2C C3C Y N 47 . 50853 HEM 48 . SING C2C CMC N N 48 . 50853 HEM 49 . SING C3C C4C Y N 49 . 50853 HEM 50 . SING C3C CAC N N 50 . 50853 HEM 51 . SING C4C NC Y N 51 . 50853 HEM 52 . SING CMC HMC N N 52 . 50853 HEM 53 . SING CMC HMCA N N 53 . 50853 HEM 54 . SING CMC HMCB N N 54 . 50853 HEM 55 . DOUB CAC CBC N N 55 . 50853 HEM 56 . SING CAC HAC N N 56 . 50853 HEM 57 . SING CBC HBC N N 57 . 50853 HEM 58 . SING CBC HBCA N N 58 . 50853 HEM 59 . SING C1D C2D N N 59 . 50853 HEM 60 . DOUB C1D ND N N 60 . 50853 HEM 61 . DOUB C2D C3D N N 61 . 50853 HEM 62 . SING C2D CMD N N 62 . 50853 HEM 63 . SING C3D C4D N N 63 . 50853 HEM 64 . SING C3D CAD N N 64 . 50853 HEM 65 . SING C4D ND N N 65 . 50853 HEM 66 . SING CMD HMD N N 66 . 50853 HEM 67 . SING CMD HMDA N N 67 . 50853 HEM 68 . SING CMD HMDB N N 68 . 50853 HEM 69 . SING CAD CBD N N 69 . 50853 HEM 70 . SING CAD HAD N N 70 . 50853 HEM 71 . SING CAD HADA N N 71 . 50853 HEM 72 . SING CBD CGD N N 72 . 50853 HEM 73 . SING CBD HBD N N 73 . 50853 HEM 74 . SING CBD HBDA N N 74 . 50853 HEM 75 . DOUB CGD O1D N N 75 . 50853 HEM 76 . SING CGD O2D N N 76 . 50853 HEM 77 . SING O2A H2A N N 77 . 50853 HEM 78 . SING O2D H2D N N 78 . 50853 HEM 79 . SING FE NA N N 79 . 50853 HEM 80 . SING FE NB N N 80 . 50853 HEM 81 . SING FE NC N N 81 . 50853 HEM 82 . SING FE ND N N 82 . 50853 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50853 _Sample.ID 1 _Sample.Name Sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _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 PpcBF6L from Geobacter sulfurreducens' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50853 1 2 'sodium phosphate' 'natural abundance' . . . . . . 80 . . mM . . . . 50853 1 3 'sodium chloride' 'natural abundance' . . . . . . 250 . . mM . . . . 50853 1 4 D2O [U-2H] . . . . . . 100 . . % . . . . 50853 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50853 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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 'ionic strength' 250 . mM 50853 1 pH 8.0 . pH 50853 1 pressure 1 . atm 50853 1 temperature 289.2 . K 50853 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50853 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50853 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50853 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50853 2 stop_ 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 50853 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50853 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50853 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50853 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 50853 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50853 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PpcBF6L_chemical_shifts_assigned _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 50853 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50853 1 2 $software_2 . . 50853 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 HEM HAB H 1 6.244 0.003 . . . . . . . 30 CYS HAB . 50853 1 2 . 2 . 2 1 1 HEM HAC H 1 6.348 0.004 . . . . . . . 30 CYS HAC . 50853 1 3 . 2 . 2 1 1 HEM HBB H 1 2.157 0.003 . . . . . . . 30 CYS HBB . 50853 1 4 . 2 . 2 1 1 HEM HBC H 1 2.179 0.001 . . . . . . . 30 CYS HBC . 50853 1 5 . 2 . 2 1 1 HEM HHA H 1 9.249 0.000 . . . . . . . 30 CYS HHA . 50853 1 6 . 2 . 2 1 1 HEM HHB H 1 9.486 0.004 . . . . . . . 30 CYS HHB . 50853 1 7 . 2 . 2 1 1 HEM HHC H 1 9.657 0.002 . . . . . . . 30 CYS HHC . 50853 1 8 . 2 . 2 1 1 HEM HHD H 1 9.132 0.003 . . . . . . . 30 CYS HHD . 50853 1 9 . 2 . 2 1 1 HEM HMA H 1 3.345 0.001 . . . . . . . 30 CYS HMA . 50853 1 10 . 2 . 2 1 1 HEM HMB H 1 3.585 0.001 . . . . . . . 30 CYS HMB . 50853 1 11 . 2 . 2 1 1 HEM HMC H 1 3.632 0.001 . . . . . . . 30 CYS HMC . 50853 1 12 . 2 . 2 1 1 HEM HMD H 1 2.566 0.004 . . . . . . . 30 CYS HMD . 50853 1 13 . 3 . 2 1 1 HEM HAB H 1 6.974 0.003 . . . . . . . 54 CYS HAB . 50853 1 14 . 3 . 2 1 1 HEM HAC H 1 6.536 0.001 . . . . . . . 54 CYS HAC . 50853 1 15 . 3 . 2 1 1 HEM HBB H 1 2.031 0.001 . . . . . . . 54 CYS HBB . 50853 1 16 . 3 . 2 1 1 HEM HBC H 1 2.945 0.007 . . . . . . . 54 CYS HBC . 50853 1 17 . 3 . 2 1 1 HEM HHA H 1 9.523 0.000 . . . . . . . 54 CYS HHA . 50853 1 18 . 3 . 2 1 1 HEM HHB H 1 10.106 0.001 . . . . . . . 54 CYS HHB . 50853 1 19 . 3 . 2 1 1 HEM HHC H 1 10.632 0.002 . . . . . . . 54 CYS HHC . 50853 1 20 . 3 . 2 1 1 HEM HHD H 1 9.841 0.001 . . . . . . . 54 CYS HHD . 50853 1 21 . 3 . 2 1 1 HEM HMA H 1 3.997 0.001 . . . . . . . 54 CYS HMA . 50853 1 22 . 3 . 2 1 1 HEM HMB H 1 4.245 0.002 . . . . . . . 54 CYS HMB . 50853 1 23 . 3 . 2 1 1 HEM HMC H 1 4.128 0.003 . . . . . . . 54 CYS HMC . 50853 1 24 . 3 . 2 1 1 HEM HMD H 1 3.504 0.001 . . . . . . . 54 CYS HMD . 50853 1 25 . 4 . 2 1 1 HEM HAB H 1 5.974 0.001 . . . . . . . 68 CYS HAB . 50853 1 26 . 4 . 2 1 1 HEM HAC H 1 6.236 0.002 . . . . . . . 68 CYS HAC . 50853 1 27 . 4 . 2 1 1 HEM HBB H 1 2.015 0.000 . . . . . . . 68 CYS HBB . 50853 1 28 . 4 . 2 1 1 HEM HBC H 1 1.436 0.000 . . . . . . . 68 CYS HBC . 50853 1 29 . 4 . 2 1 1 HEM HHA H 1 9.518 0.000 . . . . . . . 68 CYS HHA . 50853 1 30 . 4 . 2 1 1 HEM HHB H 1 9.401 0.004 . . . . . . . 68 CYS HHB . 50853 1 31 . 4 . 2 1 1 HEM HHC H 1 8.977 0.001 . . . . . . . 68 CYS HHC . 50853 1 32 . 4 . 2 1 1 HEM HHD H 1 9.250 0.001 . . . . . . . 68 CYS HHD . 50853 1 33 . 4 . 2 1 1 HEM HMA H 1 3.350 0.001 . . . . . . . 68 CYS HMA . 50853 1 34 . 4 . 2 1 1 HEM HMB H 1 3.604 0.002 . . . . . . . 68 CYS HMB . 50853 1 35 . 4 . 2 1 1 HEM HMC H 1 2.991 0.003 . . . . . . . 68 CYS HMC . 50853 1 36 . 4 . 2 1 1 HEM HMD H 1 3.849 0.002 . . . . . . . 68 CYS HMD . 50853 1 stop_ save_