data_4441 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4441 _Entry.Title ; Hyperfine Cys Proton Signals from Anabaena 7120 Vegetative Ferredoxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-10-15 _Entry.Accession_date 1999-10-15 _Entry.Last_release_date 2000-05-05 _Entry.Original_release_date 2000-05-05 _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 . _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 Bin Xia . . . 4441 2 Daniel Jenk . . . 4441 3 David LeMaster . M. . 4441 4 William Westler . M. . 4441 5 John Markley . L. . 4441 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4441 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 12 4441 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 . . 2000-05-05 1999-10-15 original author . 4441 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4441 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Interactions in two Prototypical [2Fe-2S] Proteins: Selective (Chiral) Deuteration and Analysis of 1H and 2H NMR Signals from the Alpha and Beta Hydrogens of Cysteinyl Residues that Ligate the Iron in the Active Sites of Human Ferredoxin and Anabaena 7120 ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Bin Xia . . . 4441 1 2 Daniel Jenk . . . 4441 1 3 David LeMaster . M. . 4441 1 4 William Westler . M. . 4441 1 5 John Markley . L. . 4441 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Adrenodoxin 4441 1 'Ferredoxin, plant-type' 4441 1 'Anabaena 7120' 4441 1 'iron-sulfur cluster' 4441 1 'Hyperfine NMR' 4441 1 'Stable Isotope Labeling' 4441 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_VFd _Assembly.Sf_category assembly _Assembly.Sf_framecode system_VFd _Assembly.Entry_ID 4441 _Assembly.ID 1 _Assembly.Name 'Anabaena 7120 vegetative Ferredoxin' _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 4441 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 VFd 1 $VFd . . . native . . . . . 4441 1 2 Fe2S2 2 $FES . . . native . . . . . 4441 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 metal-coordination single . 1 . 1 CYS 41 41 SG . 2 . 2 FES 1 1 FE1 . . . . . . . . . . 4441 1 2 metal-coordination single . 1 . 1 CYS 46 46 SG . 2 . 2 FES 1 1 FE1 . . . . . . . . . . 4441 1 3 metal-coordination single . 1 . 1 CYS 49 49 SG . 2 . 2 FES 1 1 FE2 . . . . . . . . . . 4441 1 4 metal-coordination single . 1 . 1 CYS 79 79 SG . 2 . 2 FES 1 1 FE2 . . . . . . . . . . 4441 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Anabaena 7120 vegetative Ferredoxin' system 4441 1 VFd abbreviation 4441 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VFd _Entity.Sf_category entity _Entity.Sf_framecode VFd _Entity.Entry_ID 4441 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Anabaena 7120 vegetative Ferredoxin' _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 ; ATFKVTLINEAEGTKHEIEV PDDEYILDAAEEQGYDLPFS CRAGACSTCAGKLVSGTVDQ SDQSFLDDDQIEAGYVLTCV AYPTSDVVIQTHKEEDLY ; _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 98 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1439 . "2Fe-2S ferredoxin" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 2 no BMRB 1440 . "2Fe-2S ferredoxin" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 3 no BMRB 1441 . "2Fe-2S ferredoxin" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 4 no BMRB 2463 . "2Fe-2S ferredoxin" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 5 no BMRB 4442 . "Anabaena 7120 vegetative Ferredoxin" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 6 no BMRB 447 . "2Fe-2S ferredoxin" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 7 no PDB 1CZP . "Anabaena Pcc7119 [2fe-2s] Ferredoxin In The Reduced And Oxixized State At 1.17 A" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 8 no PDB 1EWY . "Anabaena Pcc7119 Ferredoxin:ferredoxin-Nadp+-Reductase Complex" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 9 no PDB 1FXA . "Crystallization And Structure Determination To 2.5-Angstroms Resolution Of The Oxidized [2fe-2s] Ferredoxin Isolated From Anaba" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 10 no PDB 1J7A . "Structure Of The Anabaena Ferredoxin D68k Mutant" . . . . . 100.00 98 98.98 98.98 1.30e-62 . . . . 4441 1 11 no PDB 1J7B . "Structure Of The Anabaena Ferredoxin Mutant E94k" . . . . . 100.00 98 98.98 100.00 7.62e-63 . . . . 4441 1 12 no PDB 1J7C . "Structure Of The Anabaena Ferredoxin Mutant E95k" . . . . . 100.00 98 98.98 100.00 7.62e-63 . . . . 4441 1 13 no PDB 1QOA . "Ferredoxin Mutation C49s" . . . . . 100.00 98 98.98 98.98 2.91e-62 . . . . 4441 1 14 no PDB 1QOB . "Ferredoxin Mutation D62k" . . . . . 100.00 98 98.98 98.98 1.30e-62 . . . . 4441 1 15 no PDB 1QOF . "Ferredoxin Mutation Q70k" . . . . . 100.00 98 98.98 100.00 7.96e-63 . . . . 4441 1 16 no PDB 1QOG . "Ferredoxin Mutation S47a" . . . . . 100.00 98 98.98 100.00 6.13e-63 . . . . 4441 1 17 no PDB 1QT9 . "Oxidized [2fe-2s] Ferredoxin From Anabaena Pcc7119" . . . . . 100.00 98 100.00 100.00 2.17e-63 . . . . 4441 1 18 no DBJ BAB75847 . "ferredoxin I [Nostoc sp. PCC 7120]" . . . . . 100.00 99 100.00 100.00 1.80e-63 . . . . 4441 1 19 no GB AAA22021 . "ferredoxin I [Anabaena sp.]" . . . . . 100.00 99 100.00 100.00 1.80e-63 . . . . 4441 1 20 no PRF 1001142A . "ferredoxin II" . . . . . 100.00 98 97.96 98.98 8.86e-62 . . . . 4441 1 21 no REF WP_010998287 . "Ferredoxin-1 [Nostoc sp. PCC 7120]" . . . . . 100.00 99 100.00 100.00 1.80e-63 . . . . 4441 1 22 no SP P00253 . "RecName: Full=Ferredoxin" . . . . . 100.00 99 98.98 100.00 7.68e-63 . . . . 4441 1 23 no SP P0A3C7 . "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" . . . . . 100.00 99 100.00 100.00 1.80e-63 . . . . 4441 1 24 no SP P0A3C8 . "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" . . . . . 100.00 99 100.00 100.00 1.80e-63 . . . . 4441 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Anabaena 7120 vegetative Ferredoxin' common 4441 1 VFd abbreviation 4441 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 . ALA . 4441 1 2 . THR . 4441 1 3 . PHE . 4441 1 4 . LYS . 4441 1 5 . VAL . 4441 1 6 . THR . 4441 1 7 . LEU . 4441 1 8 . ILE . 4441 1 9 . ASN . 4441 1 10 . GLU . 4441 1 11 . ALA . 4441 1 12 . GLU . 4441 1 13 . GLY . 4441 1 14 . THR . 4441 1 15 . LYS . 4441 1 16 . HIS . 4441 1 17 . GLU . 4441 1 18 . ILE . 4441 1 19 . GLU . 4441 1 20 . VAL . 4441 1 21 . PRO . 4441 1 22 . ASP . 4441 1 23 . ASP . 4441 1 24 . GLU . 4441 1 25 . TYR . 4441 1 26 . ILE . 4441 1 27 . LEU . 4441 1 28 . ASP . 4441 1 29 . ALA . 4441 1 30 . ALA . 4441 1 31 . GLU . 4441 1 32 . GLU . 4441 1 33 . GLN . 4441 1 34 . GLY . 4441 1 35 . TYR . 4441 1 36 . ASP . 4441 1 37 . LEU . 4441 1 38 . PRO . 4441 1 39 . PHE . 4441 1 40 . SER . 4441 1 41 . CYS . 4441 1 42 . ARG . 4441 1 43 . ALA . 4441 1 44 . GLY . 4441 1 45 . ALA . 4441 1 46 . CYS . 4441 1 47 . SER . 4441 1 48 . THR . 4441 1 49 . CYS . 4441 1 50 . ALA . 4441 1 51 . GLY . 4441 1 52 . LYS . 4441 1 53 . LEU . 4441 1 54 . VAL . 4441 1 55 . SER . 4441 1 56 . GLY . 4441 1 57 . THR . 4441 1 58 . VAL . 4441 1 59 . ASP . 4441 1 60 . GLN . 4441 1 61 . SER . 4441 1 62 . ASP . 4441 1 63 . GLN . 4441 1 64 . SER . 4441 1 65 . PHE . 4441 1 66 . LEU . 4441 1 67 . ASP . 4441 1 68 . ASP . 4441 1 69 . ASP . 4441 1 70 . GLN . 4441 1 71 . ILE . 4441 1 72 . GLU . 4441 1 73 . ALA . 4441 1 74 . GLY . 4441 1 75 . TYR . 4441 1 76 . VAL . 4441 1 77 . LEU . 4441 1 78 . THR . 4441 1 79 . CYS . 4441 1 80 . VAL . 4441 1 81 . ALA . 4441 1 82 . TYR . 4441 1 83 . PRO . 4441 1 84 . THR . 4441 1 85 . SER . 4441 1 86 . ASP . 4441 1 87 . VAL . 4441 1 88 . VAL . 4441 1 89 . ILE . 4441 1 90 . GLN . 4441 1 91 . THR . 4441 1 92 . HIS . 4441 1 93 . LYS . 4441 1 94 . GLU . 4441 1 95 . GLU . 4441 1 96 . ASP . 4441 1 97 . LEU . 4441 1 98 . TYR . 4441 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 4441 1 . THR 2 2 4441 1 . PHE 3 3 4441 1 . LYS 4 4 4441 1 . VAL 5 5 4441 1 . THR 6 6 4441 1 . LEU 7 7 4441 1 . ILE 8 8 4441 1 . ASN 9 9 4441 1 . GLU 10 10 4441 1 . ALA 11 11 4441 1 . GLU 12 12 4441 1 . GLY 13 13 4441 1 . THR 14 14 4441 1 . LYS 15 15 4441 1 . HIS 16 16 4441 1 . GLU 17 17 4441 1 . ILE 18 18 4441 1 . GLU 19 19 4441 1 . VAL 20 20 4441 1 . PRO 21 21 4441 1 . ASP 22 22 4441 1 . ASP 23 23 4441 1 . GLU 24 24 4441 1 . TYR 25 25 4441 1 . ILE 26 26 4441 1 . LEU 27 27 4441 1 . ASP 28 28 4441 1 . ALA 29 29 4441 1 . ALA 30 30 4441 1 . GLU 31 31 4441 1 . GLU 32 32 4441 1 . GLN 33 33 4441 1 . GLY 34 34 4441 1 . TYR 35 35 4441 1 . ASP 36 36 4441 1 . LEU 37 37 4441 1 . PRO 38 38 4441 1 . PHE 39 39 4441 1 . SER 40 40 4441 1 . CYS 41 41 4441 1 . ARG 42 42 4441 1 . ALA 43 43 4441 1 . GLY 44 44 4441 1 . ALA 45 45 4441 1 . CYS 46 46 4441 1 . SER 47 47 4441 1 . THR 48 48 4441 1 . CYS 49 49 4441 1 . ALA 50 50 4441 1 . GLY 51 51 4441 1 . LYS 52 52 4441 1 . LEU 53 53 4441 1 . VAL 54 54 4441 1 . SER 55 55 4441 1 . GLY 56 56 4441 1 . THR 57 57 4441 1 . VAL 58 58 4441 1 . ASP 59 59 4441 1 . GLN 60 60 4441 1 . SER 61 61 4441 1 . ASP 62 62 4441 1 . GLN 63 63 4441 1 . SER 64 64 4441 1 . PHE 65 65 4441 1 . LEU 66 66 4441 1 . ASP 67 67 4441 1 . ASP 68 68 4441 1 . ASP 69 69 4441 1 . GLN 70 70 4441 1 . ILE 71 71 4441 1 . GLU 72 72 4441 1 . ALA 73 73 4441 1 . GLY 74 74 4441 1 . TYR 75 75 4441 1 . VAL 76 76 4441 1 . LEU 77 77 4441 1 . THR 78 78 4441 1 . CYS 79 79 4441 1 . VAL 80 80 4441 1 . ALA 81 81 4441 1 . TYR 82 82 4441 1 . PRO 83 83 4441 1 . THR 84 84 4441 1 . SER 85 85 4441 1 . ASP 86 86 4441 1 . VAL 87 87 4441 1 . VAL 88 88 4441 1 . ILE 89 89 4441 1 . GLN 90 90 4441 1 . THR 91 91 4441 1 . HIS 92 92 4441 1 . LYS 93 93 4441 1 . GLU 94 94 4441 1 . GLU 95 95 4441 1 . ASP 96 96 4441 1 . LEU 97 97 4441 1 . TYR 98 98 4441 1 stop_ save_ save_FES _Entity.Sf_category entity _Entity.Sf_framecode FES _Entity.Entry_ID 4441 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FES _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 FES _Entity.Nonpolymer_comp_label $chem_comp_FES _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 . FES . 4441 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 4441 _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 $VFd . 1174 organism . 'Anabaena PCC7120' 'Anabaena 7120' . . Eubacteria . Anabaena PCC7120 . . . . . . . . . . . . . . . . . . . . . 4441 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 4441 _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 $VFd . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4441 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FES _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FES _Chem_comp.Entry_ID 4441 _Chem_comp.ID FES _Chem_comp.Provenance . _Chem_comp.Name 'FE2/S2 (INORGANIC) CLUSTER' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code FES _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 FES _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 no _Chem_comp.Formula 'Fe2 S2' _Chem_comp.Formula_weight 175.820 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZP _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 Mon Jul 18 10:04:10 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 [Fe]1S[Fe]S1 SMILES ACDLabs 10.04 4441 FES S1[Fe]S[Fe]1 SMILES_CANONICAL CACTVS 3.341 4441 FES S1[Fe]S[Fe]1 SMILES CACTVS 3.341 4441 FES S1[Fe]S[Fe]1 SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4441 FES S1[Fe]S[Fe]1 SMILES 'OpenEye OEToolkits' 1.5.0 4441 FES InChI=1S/2Fe.2S InChI InChI 1.03 4441 FES NIXDOXVAJZFRNF-UHFFFAOYSA-N InChIKey InChI 1.03 4441 FES 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 di-mu-sulfidediiron 'SYSTEMATIC NAME' ACDLabs 10.04 4441 FES 1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4441 FES 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 FE1 . FE1 . . FE . . N 0 . . . . no no . . . . 16.237 . 5.409 . 27.398 . 0.000 -0.213 -1.531 1 . 4441 FES FE2 . FE2 . . FE . . N 0 . . . . no no . . . . 16.361 . 2.666 . 27.488 . 0.000 -0.213 1.531 2 . 4441 FES S1 . S1 . . S . . N 0 . . . . no no . . . . 17.422 . 4.079 . 28.829 . 1.461 0.372 0.000 3 . 4441 FES S2 . S2 . . S . . N 0 . . . . no no . . . . 15.380 . 3.919 . 25.972 . -1.461 0.372 0.000 4 . 4441 FES 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 FE1 S1 no N 1 . 4441 FES 2 . SING FE1 S2 no N 2 . 4441 FES 3 . SING FE2 S1 no N 3 . 4441 FES 4 . SING FE2 S2 no N 4 . 4441 FES stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_VFd_oxidized _Sample.Sf_category sample _Sample.Sf_framecode VFd_oxidized _Sample.Entry_ID 4441 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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 'Anabaena 7120 vegetative Ferredoxin' . 1 $system_VFd . . . . . 2 3 mM . . . . 4441 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4441 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 8.5 0.5 na 4441 1 temperature 283 1 K 4441 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4441 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4441 _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 Bruker DMX . 400 . . . 4441 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 4441 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $VFd_oxidized . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4441 1 stop_ 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 4441 _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 4441 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_shifts_VFd_oxidized _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_VFd_oxidized _Assigned_chem_shift_list.Entry_ID 4441 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 $VFd_oxidized . 4441 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 41 41 CYS HA H 1 15.0 0.2 . 5 . . . . . . . . 4441 1 2 . 1 1 41 41 CYS HB2 H 1 38 13 . 1 . . . . . . . . 4441 1 3 . 1 1 41 41 CYS HB3 H 1 38 13 . 1 . . . . . . . . 4441 1 4 . 1 1 46 46 CYS HA H 1 15.0 0.2 . 5 . . . . . . . . 4441 1 5 . 1 1 46 46 CYS HB2 H 1 38 13 . 1 . . . . . . . . 4441 1 6 . 1 1 46 46 CYS HB3 H 1 38 13 . 1 . . . . . . . . 4441 1 7 . 1 1 49 49 CYS HA H 1 9.0 0.1 . 5 . . . . . . . . 4441 1 8 . 1 1 49 49 CYS HB2 H 1 38 13 . 1 . . . . . . . . 4441 1 9 . 1 1 49 49 CYS HB3 H 1 38 13 . 1 . . . . . . . . 4441 1 10 . 1 1 79 79 CYS HA H 1 9.0 0.1 . 5 . . . . . . . . 4441 1 11 . 1 1 79 79 CYS HB2 H 1 38 13 . 1 . . . . . . . . 4441 1 12 . 1 1 79 79 CYS HB3 H 1 38 13 . 1 . . . . . . . . 4441 1 stop_ save_