data_4439 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hyperfine Cys Proton Signals from Oxidized Human Ferredoxin ; _BMRB_accession_number 4439 _BMRB_flat_file_name bmr4439.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 2000-01-12 original BMRB . stop_ _Original_release_date 1999-10-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Electron-Nuclear 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 Vegetative Ferredoxin ; _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 'Anabaena 7120' 'Ferredoxin, human' 'Ferredoxin, plant-type' 'Hyperfine NMR' 'Stable Isotope Labeling' 'iron-sulfur cluster' stop_ save_ ################################## # Molecular system description # ################################## save_system_HuFd _Saveframe_category molecular_system _Mol_system_name 'Human Ferredoxin oxidized' _Abbreviation_common HuFd _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human Ferredoxin' $HuFd FES $entity_FES stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic yes _System_thiol_state 'other bound and free' _Database_query_date . _Details 'Both Fe atoms are Fe(III).' save_ ######################## # Monomeric polymers # ######################## save_HuFd _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Human Ferredoxin' _Abbreviation_common HuFd _Molecular_mass . _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 124 _Mol_residue_sequence ; SSSEDKITVHFINRDGETLT TKGKVGDSLLDVVVENNLDI DGFGACEGTLACSTCHLIFE DHIYEKLDAITDEENDMLDL AYGLTDRSRLGCQICLTKSM DNMTVRVPETVADARQSIDV GKTS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 SER 3 SER 4 GLU 5 ASP 6 LYS 7 ILE 8 THR 9 VAL 10 HIS 11 PHE 12 ILE 13 ASN 14 ARG 15 ASP 16 GLY 17 GLU 18 THR 19 LEU 20 THR 21 THR 22 LYS 23 GLY 24 LYS 25 VAL 26 GLY 27 ASP 28 SER 29 LEU 30 LEU 31 ASP 32 VAL 33 VAL 34 VAL 35 GLU 36 ASN 37 ASN 38 LEU 39 ASP 40 ILE 41 ASP 42 GLY 43 PHE 44 GLY 45 ALA 46 CYS 47 GLU 48 GLY 49 THR 50 LEU 51 ALA 52 CYS 53 SER 54 THR 55 CYS 56 HIS 57 LEU 58 ILE 59 PHE 60 GLU 61 ASP 62 HIS 63 ILE 64 TYR 65 GLU 66 LYS 67 LEU 68 ASP 69 ALA 70 ILE 71 THR 72 ASP 73 GLU 74 GLU 75 ASN 76 ASP 77 MET 78 LEU 79 ASP 80 LEU 81 ALA 82 TYR 83 GLY 84 LEU 85 THR 86 ASP 87 ARG 88 SER 89 ARG 90 LEU 91 GLY 92 CYS 93 GLN 94 ILE 95 CYS 96 LEU 97 THR 98 LYS 99 SER 100 MET 101 ASP 102 ASN 103 MET 104 THR 105 VAL 106 ARG 107 VAL 108 PRO 109 GLU 110 THR 111 VAL 112 ALA 113 ASP 114 ALA 115 ARG 116 GLN 117 SER 118 ILE 119 ASP 120 VAL 121 GLY 122 LYS 123 THR 124 SER stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 4073 'human ferredoxin' 100.00 124 100.00 100.00 1.78e-65 BMRB 4074 'human ferredoxin' 100.00 124 100.00 100.00 1.78e-65 BMRB 4440 'Human Ferredoxin' 100.00 124 100.00 100.00 1.78e-65 BMRB 5337 'human adrenodoxin' 89.52 111 99.10 100.00 1.76e-57 BMRB 6026 'Oxidized Human Ferredoxin' 100.00 124 100.00 100.00 1.78e-65 GenBank AAA35829 ferredoxin 100.00 184 100.00 100.00 9.33e-67 GenBank AAA35855 ferredoxin 64.52 80 100.00 100.00 7.45e-40 GenBank AAA35856 ferredoxin 64.52 80 100.00 100.00 7.45e-40 GenBank AAA50462 adrenodoxin 100.00 184 100.00 100.00 9.33e-67 GenBank AAA76853 ferredoxin 100.00 184 100.00 100.00 9.33e-67 REF NP_004100 'ferredoxin 1 precursor [Homo sapiens]' 100.00 184 100.00 100.00 9.33e-67 REF XP_001105034 'PREDICTED: similar to Adrenodoxin, mitochondrial precursor (Adrenal ferredoxin) (Ferredoxin-1) (Hepatoredoxin) [Macaca mulatta]' 100.00 184 99.19 100.00 2.40e-66 REF XP_508877 'PREDICTED: similar to Adrenodoxin, mitochondrial precursor (Adrenal ferredoxin) (Ferredoxin-1) (Hepatoredoxin) [Pan troglodytes]' 98.39 253 100.00 100.00 2.28e-66 SWISS-PROT P10109 'Adrenodoxin, mitochondrial precursor (Adrenal ferredoxin) (Ferredoxin-1) (Hepatoredoxin)' 100.00 184 100.00 100.00 9.33e-67 stop_ save_ ############# # Ligands # ############# save_FES _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'FE2/S2 (INORGANIC) CLUSTER' _BMRB_code FES _PDB_code FES _Molecular_mass 175.820 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 _Organ $HuFd human 9606 Eukaryota Metazoa Homo sapiens placenta 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 $HuFd 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_HuFd_oxidized _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $HuFd . 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 $HuFd_oxidized save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7.2 0.5 na temperature 293 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_HuFd_oxidized _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $HuFd_oxidized stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Human Ferredoxin' _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 . 46 CYS HA H 10 3 1 2 . 46 CYS HB2 H 30 10 1 3 . 46 CYS HB3 H 30 10 1 4 . 52 CYS HA H 10 3 1 5 . 52 CYS HB2 H 30 10 1 6 . 52 CYS HB3 H 30 10 1 7 . 55 CYS HA H 10 3 1 8 . 55 CYS HB2 H 30 10 1 9 . 55 CYS HB3 H 30 10 1 10 . 92 CYS HA H 10 3 1 11 . 92 CYS HB2 H 30 10 1 12 . 92 CYS HB3 H 30 10 1 stop_ save_