data_4441 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hyperfine Cys Proton Signals from Anabaena 7120 Vegetative Ferredoxin ; _BMRB_accession_number 4441 _BMRB_flat_file_name bmr4441.str _Entry_type original _Submission_date 1999-10-15 _Accession_date 1999-10-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xia Bin . . 2 Jenk Daniel . . 3 LeMaster David M. . 4 Westler William M. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-05-05 original author . stop_ _Original_release_date 2000-05-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Xia Bin . . 2 Jenk Daniel . . 3 LeMaster David M. . 4 Westler William M. . 5 Markley John L. . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword Adrenodoxin 'Ferredoxin, plant-type' 'Anabaena 7120' 'iron-sulfur cluster' 'Hyperfine NMR' 'Stable Isotope Labeling' stop_ save_ ################################## # Molecular system description # ################################## save_system_VFd _Saveframe_category molecular_system _Mol_system_name 'Anabaena 7120 vegetative Ferredoxin' _Abbreviation_common VFd _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label VFd $VFd Fe2S2 $FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'all other bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_VFd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Anabaena 7120 vegetative Ferredoxin' _Abbreviation_common VFd _Molecular_mass . _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 98 _Mol_residue_sequence ; ATFKVTLINEAEGTKHEIEV PDDEYILDAAEEQGYDLPFS CRAGACSTCAGKLVSGTVDQ SDQSFLDDDQIEAGYVLTCV AYPTSDVVIQTHKEEDLY ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 PHE 4 LYS 5 VAL 6 THR 7 LEU 8 ILE 9 ASN 10 GLU 11 ALA 12 GLU 13 GLY 14 THR 15 LYS 16 HIS 17 GLU 18 ILE 19 GLU 20 VAL 21 PRO 22 ASP 23 ASP 24 GLU 25 TYR 26 ILE 27 LEU 28 ASP 29 ALA 30 ALA 31 GLU 32 GLU 33 GLN 34 GLY 35 TYR 36 ASP 37 LEU 38 PRO 39 PHE 40 SER 41 CYS 42 ARG 43 ALA 44 GLY 45 ALA 46 CYS 47 SER 48 THR 49 CYS 50 ALA 51 GLY 52 LYS 53 LEU 54 VAL 55 SER 56 GLY 57 THR 58 VAL 59 ASP 60 GLN 61 SER 62 ASP 63 GLN 64 SER 65 PHE 66 LEU 67 ASP 68 ASP 69 ASP 70 GLN 71 ILE 72 GLU 73 ALA 74 GLY 75 TYR 76 VAL 77 LEU 78 THR 79 CYS 80 VAL 81 ALA 82 TYR 83 PRO 84 THR 85 SER 86 ASP 87 VAL 88 VAL 89 ILE 90 GLN 91 THR 92 HIS 93 LYS 94 GLU 95 GLU 96 ASP 97 LEU 98 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 1439 "2Fe-2S ferredoxin" 100.00 98 100.00 100.00 2.07e-63 BMRB 1440 "2Fe-2S ferredoxin" 100.00 98 100.00 100.00 2.07e-63 BMRB 1441 "2Fe-2S ferredoxin" 100.00 98 100.00 100.00 2.07e-63 BMRB 2463 "2Fe-2S ferredoxin" 100.00 98 100.00 100.00 2.07e-63 BMRB 4442 "Anabaena 7120 vegetative Ferredoxin" 100.00 98 100.00 100.00 2.07e-63 BMRB 447 "2Fe-2S ferredoxin" 100.00 98 100.00 100.00 2.07e-63 PDB 1CZP "Anabaena Pcc7119 [2fe-2s] Ferredoxin In The Reduced And Oxixized State At 1.17 A" 100.00 98 100.00 100.00 2.07e-63 PDB 1EWY "Anabaena Pcc7119 Ferredoxin:ferredoxin-Nadp+-Reductase Complex" 100.00 98 100.00 100.00 2.07e-63 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 2.07e-63 PDB 1J7A "Structure Of The Anabaena Ferredoxin D68k Mutant" 100.00 98 98.98 98.98 1.24e-62 PDB 1J7B "Structure Of The Anabaena Ferredoxin Mutant E94k" 100.00 98 98.98 100.00 7.24e-63 PDB 1J7C "Structure Of The Anabaena Ferredoxin Mutant E95k" 100.00 98 98.98 100.00 7.24e-63 PDB 1QOA "Ferredoxin Mutation C49s" 100.00 98 98.98 98.98 2.77e-62 PDB 1QOB "Ferredoxin Mutation D62k" 100.00 98 98.98 98.98 1.24e-62 PDB 1QOF "Ferredoxin Mutation Q70k" 100.00 98 98.98 100.00 7.57e-63 PDB 1QOG "Ferredoxin Mutation S47a" 100.00 98 98.98 100.00 5.82e-63 PDB 1QT9 "Oxidized [2fe-2s] Ferredoxin From Anabaena Pcc7119" 100.00 98 100.00 100.00 2.07e-63 DBJ BAB75847 "ferredoxin I [Nostoc sp. PCC 7120]" 100.00 99 100.00 100.00 1.71e-63 GB AAA22021 "ferredoxin I [Anabaena sp.]" 100.00 99 100.00 100.00 1.71e-63 PRF 1001142A "ferredoxin II" 100.00 98 97.96 98.98 8.42e-62 REF WP_010998287 "Ferredoxin-1 [Nostoc sp. PCC 7120]" 100.00 99 100.00 100.00 1.71e-63 SP P00253 "RecName: Full=Ferredoxin" 100.00 99 98.98 100.00 7.31e-63 SP P0A3C7 "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" 100.00 99 100.00 100.00 1.71e-63 SP P0A3C8 "RecName: Full=Ferredoxin-1; AltName: Full=Ferredoxin I" 100.00 99 100.00 100.00 1.71e-63 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type non-polymer _Name_common "FES (FE2/S2 (INORGANIC) CLUSTER)" _BMRB_code . _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons FE1 FE1 FE . 0 . ? FE2 FE2 FE . 0 . ? S1 S1 S . 0 . ? S2 S2 S . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING FE1 S1 ? ? SING FE1 S2 ? ? SING FE2 S1 ? ? SING FE2 S2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $VFd 'Anabaena 7120' 1174 Eubacteria . Anabaena PCC7120 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $VFd 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_VFd_oxidized _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $system_VFd . mM 2 3 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $VFd_oxidized save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 8.5 0.5 na temperature 283 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $VFd_oxidized stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name VFd _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 41 CYS HA H 15.0 0.2 5 2 . 41 CYS HB2 H 38 13 1 3 . 41 CYS HB3 H 38 13 1 4 . 46 CYS HA H 15.0 0.2 5 5 . 46 CYS HB2 H 38 13 1 6 . 46 CYS HB3 H 38 13 1 7 . 49 CYS HA H 9.0 0.1 5 8 . 49 CYS HB2 H 38 13 1 9 . 49 CYS HB3 H 38 13 1 10 . 79 CYS HA H 9.0 0.1 5 11 . 79 CYS HB2 H 38 13 1 12 . 79 CYS HB3 H 38 13 1 stop_ save_