data_27865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Calcium sensing via EF-hand 4 enables thioredoxin activity in the sensor-responder protein calredoxin ; _BMRB_accession_number 27865 _BMRB_flat_file_name bmr27865.str _Entry_type original _Submission_date 2019-04-01 _Accession_date 2019-04-01 _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 Charoenwattanasatien Ratana . . 2 Zinzius Karen . . 3 Scholz Martin . . 4 Wicke Susann . . 5 Tanaka Hideaki . . 6 Brandenburg Johann S. . 7 Ikegami Takahisa . . 8 Matsumoto Takashi . . 9 Oda Takashi . . 10 Sato Mamoru . . 11 Hippler Michael . . 12 Kurisu Genji . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 15 "13C chemical shifts" 15 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-10 update BMRB 'update entry citation' 2019-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27860 'calredoxin, apo form' stop_ _Original_release_date 2019-04-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Calcium sensing via EF-hand 4 enables thioredoxin activity in the sensor-responder protein calredoxin in the green alga ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31776187 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Charoenwattanasatien Ratana . . 2 Zinzius Karen . . 3 Scholz Martin . . 4 Wicke Susann . . 5 Tanaka Hideaki . . 6 Brandenburg Johann S. . 7 Marchetti Giulia M. . 8 Ikegami Takahisa . . 9 Matsumoto Takashi . . 10 Oda Takashi . . 11 Sato Mamoru . . 12 Hippler Michael . . 13 Kurisu Genji . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 295 _Journal_issue 1 _Journal_ISSN 1083-351X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 170 _Page_last 180 _Year 2020 _Details . loop_ _Keyword calcium peroxiredoxin sensor-responder signaling thioredoxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calredoxin monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label calredoxin $calredoxin 'Calcium, 1' $entity_CA 'Calcium, 2' $entity_CA 'Calcium, 3' $entity_CA 'Calcium, 4' $entity_CA stop_ _System_molecular_weight 39950.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Up to four calcium ions bind to the protein.' save_ ######################## # Monomeric polymers # ######################## save_calredoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common calredoxin _Molecular_mass . _Mol_thiol_state unknown loop_ _Biological_function 'signal transduction acting as a sensor-responder' stop_ _Details 'This is the same as the protein registered in PDB as 5e37.' ############################## # Polymer residue sequence # ############################## _Residue_count 356 _Mol_residue_sequence ; MCSARSVRVVPRAATFEGLM DDASKAKMEELERRFKMADV DGNGHIDREELRNLLESMES GEVYMMSQHWLPEDELERCM EQYDVNKDGVISFEEFKQII YDGLLLEGTLAEYESAFKAV DKSGNGTIGATELSKLFASL GNPVSLEKLVDLMQMYDKDD SGQIEFPEFLLMFRNSLLDL KDMTTYMTLDEAGAGSSGSL VDAVEGDMTLIFSEEELDAL ISANPDKLVVVFGALTWCRP CKGMQRPVQKLAEHYKDHIV FVKLFGNANKQTKRIFKERF QIRSTPCFITLRKGEPVYTQ TGSNKEKLEAGLRSLIANPP VGMIYPSAEALAALQDPNSS SVDKLAAALEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 CYS 3 SER 4 ALA 5 ARG 6 SER 7 VAL 8 ARG 9 VAL 10 VAL 11 PRO 12 ARG 13 ALA 14 ALA 15 THR 16 PHE 17 GLU 18 GLY 19 LEU 20 MET 21 ASP 22 ASP 23 ALA 24 SER 25 LYS 26 ALA 27 LYS 28 MET 29 GLU 30 GLU 31 LEU 32 GLU 33 ARG 34 ARG 35 PHE 36 LYS 37 MET 38 ALA 39 ASP 40 VAL 41 ASP 42 GLY 43 ASN 44 GLY 45 HIS 46 ILE 47 ASP 48 ARG 49 GLU 50 GLU 51 LEU 52 ARG 53 ASN 54 LEU 55 LEU 56 GLU 57 SER 58 MET 59 GLU 60 SER 61 GLY 62 GLU 63 VAL 64 TYR 65 MET 66 MET 67 SER 68 GLN 69 HIS 70 TRP 71 LEU 72 PRO 73 GLU 74 ASP 75 GLU 76 LEU 77 GLU 78 ARG 79 CYS 80 MET 81 GLU 82 GLN 83 TYR 84 ASP 85 VAL 86 ASN 87 LYS 88 ASP 89 GLY 90 VAL 91 ILE 92 SER 93 PHE 94 GLU 95 GLU 96 PHE 97 LYS 98 GLN 99 ILE 100 ILE 101 TYR 102 ASP 103 GLY 104 LEU 105 LEU 106 LEU 107 GLU 108 GLY 109 THR 110 LEU 111 ALA 112 GLU 113 TYR 114 GLU 115 SER 116 ALA 117 PHE 118 LYS 119 ALA 120 VAL 121 ASP 122 LYS 123 SER 124 GLY 125 ASN 126 GLY 127 THR 128 ILE 129 GLY 130 ALA 131 THR 132 GLU 133 LEU 134 SER 135 LYS 136 LEU 137 PHE 138 ALA 139 SER 140 LEU 141 GLY 142 ASN 143 PRO 144 VAL 145 SER 146 LEU 147 GLU 148 LYS 149 LEU 150 VAL 151 ASP 152 LEU 153 MET 154 GLN 155 MET 156 TYR 157 ASP 158 LYS 159 ASP 160 ASP 161 SER 162 GLY 163 GLN 164 ILE 165 GLU 166 PHE 167 PRO 168 GLU 169 PHE 170 LEU 171 LEU 172 MET 173 PHE 174 ARG 175 ASN 176 SER 177 LEU 178 LEU 179 ASP 180 LEU 181 LYS 182 ASP 183 MET 184 THR 185 THR 186 TYR 187 MET 188 THR 189 LEU 190 ASP 191 GLU 192 ALA 193 GLY 194 ALA 195 GLY 196 SER 197 SER 198 GLY 199 SER 200 LEU 201 VAL 202 ASP 203 ALA 204 VAL 205 GLU 206 GLY 207 ASP 208 MET 209 THR 210 LEU 211 ILE 212 PHE 213 SER 214 GLU 215 GLU 216 GLU 217 LEU 218 ASP 219 ALA 220 LEU 221 ILE 222 SER 223 ALA 224 ASN 225 PRO 226 ASP 227 LYS 228 LEU 229 VAL 230 VAL 231 VAL 232 PHE 233 GLY 234 ALA 235 LEU 236 THR 237 TRP 238 CYS 239 ARG 240 PRO 241 CYS 242 LYS 243 GLY 244 MET 245 GLN 246 ARG 247 PRO 248 VAL 249 GLN 250 LYS 251 LEU 252 ALA 253 GLU 254 HIS 255 TYR 256 LYS 257 ASP 258 HIS 259 ILE 260 VAL 261 PHE 262 VAL 263 LYS 264 LEU 265 PHE 266 GLY 267 ASN 268 ALA 269 ASN 270 LYS 271 GLN 272 THR 273 LYS 274 ARG 275 ILE 276 PHE 277 LYS 278 GLU 279 ARG 280 PHE 281 GLN 282 ILE 283 ARG 284 SER 285 THR 286 PRO 287 CYS 288 PHE 289 ILE 290 THR 291 LEU 292 ARG 293 LYS 294 GLY 295 GLU 296 PRO 297 VAL 298 TYR 299 THR 300 GLN 301 THR 302 GLY 303 SER 304 ASN 305 LYS 306 GLU 307 LYS 308 LEU 309 GLU 310 ALA 311 GLY 312 LEU 313 ARG 314 SER 315 LEU 316 ILE 317 ALA 318 ASN 319 PRO 320 PRO 321 VAL 322 GLY 323 MET 324 ILE 325 TYR 326 PRO 327 SER 328 ALA 329 GLU 330 ALA 331 LEU 332 ALA 333 ALA 334 LEU 335 GLN 336 ASP 337 PRO 338 ASN 339 SER 340 SER 341 SER 342 VAL 343 ASP 344 LYS 345 LEU 346 ALA 347 ALA 348 ALA 349 LEU 350 GLU 351 HIS 352 HIS 353 HIS 354 HIS 355 HIS 356 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CA (CALCIUM ION)" _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? 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 $calredoxin 'green algae' 3055 Eukaryota Viridiplantae Chlamydomonas reinhardtii stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $calredoxin 'recombinant technology' . Escherichia coli . 'BL21 (DE3)' pET-22b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'The sample contains 2.5mM of CaCl2 and no EGTA.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $calredoxin 0.3 mM [13C]-Met HEPES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 0.5 mM 'natural abundance' 'calcium chloride' 2.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'equipped with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'The sample contains 2.5mM of CaCl2, as the Ca-bound form.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 5 mM pH 7.5 0.1 pH pressure 1 . atm temperature 273 . 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 0.00 na indirect cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1.000000000 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-13C HSQC aliphatic' 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 calredoxin _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 20 20 MET HE H 2.0658 0.02 1 2 20 20 MET CE C 16.974 0.2 1 3 28 28 MET HE H 2.152 0.02 1 4 28 28 MET CE C 17.1408 0.2 1 5 37 37 MET HE H 2.1128 0.02 1 6 37 37 MET CE C 16.4736 0.2 1 7 58 58 MET HE H 1.8308 0.02 1 8 58 58 MET CE C 19.4761 0.2 1 9 65 65 MET HE H 2.199 0.02 1 10 65 65 MET CE C 17.808 0.2 1 11 66 66 MET HE H 2.1285 0.02 1 12 66 66 MET CE C 16.8072 0.2 1 13 80 80 MET HE H 1.87 0.02 1 14 80 80 MET CE C 16.4736 0.2 1 15 153 153 MET HE H 1.3922 0.02 1 16 153 153 MET CE C 15.4728 0.2 1 17 155 155 MET HE H 1.9561 0.02 1 18 155 155 MET CE C 16.974 0.2 1 19 172 172 MET HE H 1.6742 0.02 1 20 172 172 MET CE C 18.3084 0.2 1 21 183 183 MET HE H 2.058 0.02 1 22 183 183 MET CE C 17.9748 0.2 1 23 187 187 MET HE H 2.0423 0.02 1 24 187 187 MET CE C 16.6404 0.2 1 25 208 208 MET HE H 2.0893 0.02 1 26 208 208 MET CE C 17.9748 0.2 1 27 244 244 MET HE H 1.5645 0.02 1 28 244 244 MET CE C 15.8064 0.2 1 29 323 323 MET HE H 1.9848 0.02 1 30 323 323 MET CE C 16.9775 0.2 1 stop_ save_