data_27881 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Iron is a physiological ligand of SecA-like Metal Binding Domains ; _BMRB_accession_number 27881 _BMRB_flat_file_name bmr27881.str _Entry_type original _Submission_date 2019-04-19 _Accession_date 2019-04-19 _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 Huber Damon . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 18 "13C chemical shifts" 54 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-14 update BMRB 'update entry citation' 2020-03-30 original author 'original release' stop_ _Original_release_date 2019-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Iron is a ligand of SecA-like metal-binding domains in vivo ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32241912 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cranford-Smith Tamar . . 2 Jamshad Mohammed . . 3 Jeeves Mark . . 4 Chandler Rachael A. . 5 Yule Jack . . 6 Robinson Ashley . . 7 Alam Farhana . . 8 Dunne Karl A. . 9 'Aponte Angarita' Edwin H. . 10 Alanazi Mashael . . 11 Carter Cailean . . 12 Henderson Ian R. . 13 Lovett Janet E. . 14 Winn Peter . . 15 Knowles Timothy . . 16 Huber Damon . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 295 _Journal_issue 21 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7516 _Page_last 7528 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'YecA Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label YecA $YecA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_YecA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YecA _Molecular_mass . _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 221 _Mol_residue_sequence ; MKTGPLNESELEWLDDILTK YNTDHAILDVAELDGLLTAV LSSPQEIEPEQWLVAVWGGA DYVPRWASEKEMTRFMNLAF QHMADTAERLNEFPEQFEPL FGLREVDGSELTIVEEWCFG YMRGVALSDWSTLPDSLKPA LEAIALHGTEENFERVEKMS PEAFEESVDAIRLAALDLHA YWMAHPQEKAVQQPIKAEEK PGRNDPCPCGSGKKFKQCCL H ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 THR 4 GLY 5 PRO 6 LEU 7 ASN 8 GLU 9 SER 10 GLU 11 LEU 12 GLU 13 TRP 14 LEU 15 ASP 16 ASP 17 ILE 18 LEU 19 THR 20 LYS 21 TYR 22 ASN 23 THR 24 ASP 25 HIS 26 ALA 27 ILE 28 LEU 29 ASP 30 VAL 31 ALA 32 GLU 33 LEU 34 ASP 35 GLY 36 LEU 37 LEU 38 THR 39 ALA 40 VAL 41 LEU 42 SER 43 SER 44 PRO 45 GLN 46 GLU 47 ILE 48 GLU 49 PRO 50 GLU 51 GLN 52 TRP 53 LEU 54 VAL 55 ALA 56 VAL 57 TRP 58 GLY 59 GLY 60 ALA 61 ASP 62 TYR 63 VAL 64 PRO 65 ARG 66 TRP 67 ALA 68 SER 69 GLU 70 LYS 71 GLU 72 MET 73 THR 74 ARG 75 PHE 76 MET 77 ASN 78 LEU 79 ALA 80 PHE 81 GLN 82 HIS 83 MET 84 ALA 85 ASP 86 THR 87 ALA 88 GLU 89 ARG 90 LEU 91 ASN 92 GLU 93 PHE 94 PRO 95 GLU 96 GLN 97 PHE 98 GLU 99 PRO 100 LEU 101 PHE 102 GLY 103 LEU 104 ARG 105 GLU 106 VAL 107 ASP 108 GLY 109 SER 110 GLU 111 LEU 112 THR 113 ILE 114 VAL 115 GLU 116 GLU 117 TRP 118 CYS 119 PHE 120 GLY 121 TYR 122 MET 123 ARG 124 GLY 125 VAL 126 ALA 127 LEU 128 SER 129 ASP 130 TRP 131 SER 132 THR 133 LEU 134 PRO 135 ASP 136 SER 137 LEU 138 LYS 139 PRO 140 ALA 141 LEU 142 GLU 143 ALA 144 ILE 145 ALA 146 LEU 147 HIS 148 GLY 149 THR 150 GLU 151 GLU 152 ASN 153 PHE 154 GLU 155 ARG 156 VAL 157 GLU 158 LYS 159 MET 160 SER 161 PRO 162 GLU 163 ALA 164 PHE 165 GLU 166 GLU 167 SER 168 VAL 169 ASP 170 ALA 171 ILE 172 ARG 173 LEU 174 ALA 175 ALA 176 LEU 177 ASP 178 LEU 179 HIS 180 ALA 181 TYR 182 TRP 183 MET 184 ALA 185 HIS 186 PRO 187 GLN 188 GLU 189 LYS 190 ALA 191 VAL 192 GLN 193 GLN 194 PRO 195 ILE 196 LYS 197 ALA 198 GLU 199 GLU 200 LYS 201 PRO 202 GLY 203 ARG 204 ASN 205 ASP 206 PRO 207 CYS 208 PRO 209 CYS 210 GLY 211 SER 212 GLY 213 LYS 214 LYS 215 PHE 216 LYS 217 GLN 218 CYS 219 CYS 220 LEU 221 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $YecA 'E. coli' 562 Bacteria . Escherichia coli YecA 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 $YecA 'recombinant technology' . Escherichia coli K12 pCA528 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YecA 0.5 mM '[U-100% 13C; U-100% 15N]' MES 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HCACO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 6 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 C 13 'methyl protons' ppm 0 external direct . . . . DSS H 1 'methyl protons' ppm 0 external direct . . . 1 DSS N 15 'methyl protons' ppm 0 external direct . . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HCACO' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name YecA _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 1 201 201 PRO C C 177.452 0.01 . 2 201 201 PRO CA C 63.240 0.06 . 3 201 201 PRO CB C 32.077 0.04 . 4 202 202 GLY H H 8.551 0.08 . 5 202 202 GLY C C 174.082 0.02 . 6 202 202 GLY CA C 45.111 0.05 . 7 202 202 GLY N N 109.497 0.16 . 8 203 203 ARG H H 8.208 0.09 . 9 203 203 ARG C C 175.944 0.02 . 10 203 203 ARG CA C 56.223 0.07 . 11 203 203 ARG CB C 30.765 0.07 . 12 203 203 ARG N N 120.247 0.24 . 13 204 204 ASN H H 8.572 0.01 . 14 204 204 ASN C C 174.320 0.04 . 15 204 204 ASN CA C 53.032 0.05 . 16 204 204 ASN CB C 39.007 0.02 . 17 204 204 ASN N N 119.372 1.64 . 18 205 205 ASP H H 8.016 0.24 . 19 205 205 ASP C C 174.710 0.00 . 20 205 205 ASP CA C 52.818 0.33 . 21 205 205 ASP CB C 40.751 0.00 . 22 205 205 ASP N N 122.062 0.16 . 23 206 206 PRO C C 176.405 0.00 . 24 206 206 PRO CA C 63.051 0.05 . 25 206 206 PRO CB C 31.673 0.01 . 26 207 207 CYS H H 9.224 0.00 . 27 207 207 CYS CA C 59.780 0.02 . 28 207 207 CYS CB C 29.795 0.00 . 29 207 207 CYS N N 127.810 0.07 . 30 208 208 PRO C C 176.894 0.00 . 31 208 208 PRO CA C 64.523 0.07 . 32 208 208 PRO CB C 32.335 0.00 . 33 209 209 CYS H H 7.956 0.01 . 34 209 209 CYS C C 177.453 0.00 . 35 209 209 CYS CA C 60.208 0.01 . 36 209 209 CYS CB C 29.871 0.06 . 37 209 209 CYS N N 116.800 0.09 . 38 210 210 GLY H H 7.936 0.01 . 39 210 210 GLY C C 175.743 0.00 . 40 210 210 GLY CA C 45.953 0.04 . 41 210 210 GLY N N 109.078 0.09 . 42 211 211 SER H H 8.703 0.01 . 43 211 211 SER C C 175.851 0.00 . 44 211 211 SER CA C 59.752 0.03 . 45 211 211 SER CB C 63.081 0.00 . 46 211 211 SER N N 119.377 0.07 . 47 212 212 GLY H H 9.362 0.00 . 48 212 212 GLY C C 174.591 0.00 . 49 212 212 GLY CA C 45.022 0.06 . 50 212 212 GLY N N 111.806 0.09 . 51 213 213 LYS H H 7.904 0.01 . 52 213 213 LYS CA C 55.131 0.12 . 53 213 213 LYS CB C 34.690 0.00 . 54 213 213 LYS N N 120.581 0.06 . 55 214 214 LYS H H 8.413 0.01 . 56 214 214 LYS C C 178.576 0.00 . 57 214 214 LYS CA C 56.657 0.02 . 58 214 214 LYS CB C 33.613 0.02 . 59 214 214 LYS N N 118.716 0.09 . 60 215 215 PHE H H 9.267 0.01 . 61 215 215 PHE C C 178.970 0.00 . 62 215 215 PHE CA C 59.946 0.09 . 63 215 215 PHE CB C 39.112 0.06 . 64 215 215 PHE N N 124.733 0.08 . 65 216 216 LYS H H 8.605 0.01 . 66 216 216 LYS C C 175.497 0.00 . 67 216 216 LYS CA C 57.879 0.05 . 68 216 216 LYS CB C 31.156 0.03 . 69 216 216 LYS N N 112.209 0.07 . 70 217 217 GLN H H 7.696 0.00 . 71 217 217 GLN C C 174.589 0.00 . 72 217 217 GLN CA C 54.704 0.08 . 73 217 217 GLN CB C 30.134 0.02 . 74 217 217 GLN N N 117.978 0.06 . 75 218 218 CYS H H 7.812 0.01 . 76 218 218 CYS CA C 61.693 0.03 . 77 218 218 CYS CB C 30.510 0.03 . 78 218 218 CYS N N 125.418 0.07 . 79 219 219 CYS H H 8.255 0.00 . 80 219 219 CYS CA C 63.383 0.12 . 81 219 219 CYS CB C 30.339 0.07 . 82 219 219 CYS N N 121.616 0.00 . 83 220 220 LEU H H 6.964 0.09 . 84 220 220 LEU CA C 56.764 0.09 . 85 220 220 LEU CB C 40.785 0.01 . 86 220 220 LEU N N 122.275 0.43 . 87 221 221 HIS H H 7.793 0.02 . 88 221 221 HIS CA C 56.640 0.01 . 89 221 221 HIS CB C 29.926 0.00 . 90 221 221 HIS N N 127.390 0.20 . stop_ save_