data_19184 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of the calmodulin-binding domain of plant calcium-ATPase ACA2 ; _BMRB_accession_number 19184 _BMRB_flat_file_name bmr19184.str _Entry_type original _Submission_date 2013-04-21 _Accession_date 2013-04-21 _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 Jamshidiha Mostafa . . 2 Ishida Hiroaki . . 3 Gifford Jessica L. . 4 Vogel Hans J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 174 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-22 original author . stop_ _Original_release_date 2014-04-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of the interactions between calmodulin and three distinct plant calcium-ATPase pumps' _Citation_status 'in preparation' _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 Jamshidiha Mostafa . . 2 Ishida Hiroaki . . 3 Gifford Jessica L. . 4 Vogel Hans J. . stop_ _Journal_abbreviation 'Not known' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'calmodulin-binding domain of plant calcium-ATPase ACA2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACA2 $ACA2 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_ACA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ACA2 _Molecular_mass 3139.773 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; VLEKWRNLCGVVKNPKRRFR FTANLS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 VAL 2 2 LEU 3 3 GLU 4 4 LYS 5 5 TRP 6 6 ARG 7 7 ASN 8 8 LEU 9 9 CYS 10 10 GLY 11 11 VAL 12 12 VAL 13 13 LYS 14 14 ASN 15 15 PRO 16 16 LYS 17 17 ARG 18 18 ARG 19 19 PHE 20 20 ARG 21 21 PHE 22 22 THR 23 23 ALA 24 24 ASN 25 25 LEU 26 26 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 PDB 2M7E "Solution Structure Of The Calmodulin-binding Domain Of Plant Calcium- Atpase Aca2" 100.00 26 100.00 100.00 1.20e-08 EMBL CAB38303 "plasma membrane-type calcium ATPase (ACA2) [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 EMBL CAB80429 "plasma membrane-type calcium ATPase (ACA2) [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 EMBL CDX72644 "BnaC07g46660D [Brassica napus]" 96.15 1014 100.00 100.00 9.37e-09 EMBL CDX76883 "BnaC08g34690D [Brassica napus]" 100.00 1014 100.00 100.00 2.63e-09 EMBL CDY22420 "BnaC03g61330D [Brassica napus]" 96.15 1016 100.00 100.00 9.37e-09 GB AAC26997 "plasma membrane-type calcium ATPase [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 GB AAL32562 "plasma membrane-type calcium ATPase (ACA2) [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 GB AAQ89614 "At4g37640 [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 GB ADR82620 "plasma membrane Ca2+-ATPase [Eichhornia crassipes]" 53.85 987 100.00 100.00 4.78e+00 GB AEE86819 "calcium-transporting ATPase 2 [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 REF NP_195479 "calcium-transporting ATPase 2 [Arabidopsis thaliana]" 100.00 1014 100.00 100.00 2.63e-09 REF XP_006283060 "hypothetical protein CARUB_v10004056mg [Capsella rubella]" 96.15 1014 100.00 100.00 9.37e-09 REF XP_006283061 "hypothetical protein CARUB_v10004056mg [Capsella rubella]" 96.15 1014 100.00 100.00 9.37e-09 REF XP_006426128 "hypothetical protein CICLE_v10024795mg [Citrus clementina]" 96.15 1015 100.00 100.00 9.37e-09 REF XP_006466431 "PREDICTED: calcium-transporting ATPase 2, plasma membrane-type-like [Citrus sinensis]" 96.15 1015 100.00 100.00 9.37e-09 SP O81108 "RecName: Full=Calcium-transporting ATPase 2, plasma membrane-type; AltName: Full=Ca(2+)-ATPase isoform 2" 100.00 1014 100.00 100.00 2.63e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ACA2 'Thale cress' 3702 Eukaryota Viridiplantae Arabidopsis thaliana 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 $ACA2 'chemical synthesis' . . . . . 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 D2O 10 % '[U-100% 2H]' DSS 5 mM '[U-100% 2H]' DTT 10 mM '[U-100% 2H]' H2O 60 % 'natural abundance' TFE 30 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 0 . M pH 4.2 . pH pressure 1 . atm temperature 303 . 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 H 1 'methyl protons' ppm 0 internal direct . . . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 ACA2 _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 1 1 VAL H H 8.014 0.000 . 2 1 1 VAL HA H 3.819 0.000 . 3 1 1 VAL HB H 2.027 0.000 . 4 1 1 VAL HG1 H 0.985 0.000 . 5 1 1 VAL HG2 H 0.934 0.000 . 6 2 2 LEU H H 7.973 0.000 . 7 2 2 LEU HA H 4.264 0.000 . 8 2 2 LEU HB2 H 1.662 0.000 . 9 2 2 LEU HB3 H 1.662 0.000 . 10 2 2 LEU HD1 H 0.942 0.000 . 11 2 2 LEU HD2 H 0.854 0.000 . 12 3 3 GLU H H 7.821 0.000 . 13 3 3 GLU HA H 4.077 0.000 . 14 3 3 GLU HB2 H 2.069 0.000 . 15 3 3 GLU HB3 H 2.069 0.000 . 16 3 3 GLU HG2 H 2.468 0.000 . 17 3 3 GLU HG3 H 2.468 0.000 . 18 4 4 LYS H H 7.868 0.000 . 19 4 4 LYS HA H 4.080 0.000 . 20 4 4 LYS HB2 H 1.880 0.000 . 21 4 4 LYS HB3 H 1.880 0.000 . 22 4 4 LYS HG2 H 1.346 0.000 . 23 4 4 LYS HG3 H 1.480 0.000 . 24 4 4 LYS HD2 H 1.648 0.000 . 25 4 4 LYS HD3 H 1.648 0.000 . 26 4 4 LYS HE2 H 2.909 0.000 . 27 4 4 LYS HE3 H 2.909 0.000 . 28 5 5 TRP H H 8.234 0.000 . 29 5 5 TRP HA H 4.481 0.000 . 30 5 5 TRP HB2 H 3.319 0.000 . 31 5 5 TRP HB3 H 3.402 0.000 . 32 5 5 TRP HD1 H 7.093 0.000 . 33 5 5 TRP HE1 H 9.691 0.000 . 34 5 5 TRP HE3 H 7.536 0.000 . 35 5 5 TRP HZ2 H 7.370 0.000 . 36 5 5 TRP HZ3 H 7.024 0.000 . 37 5 5 TRP HH2 H 7.125 0.000 . 38 6 6 ARG H H 8.294 0.000 . 39 6 6 ARG HA H 3.802 0.000 . 40 6 6 ARG HB2 H 1.870 0.000 . 41 6 6 ARG HB3 H 1.870 0.000 . 42 6 6 ARG HG2 H 1.743 0.000 . 43 6 6 ARG HG3 H 1.574 0.000 . 44 6 6 ARG HD2 H 3.132 0.000 . 45 6 6 ARG HD3 H 3.132 0.000 . 46 6 6 ARG HE H 7.132 0.000 . 47 7 7 ASN H H 7.974 0.000 . 48 7 7 ASN HA H 4.490 0.000 . 49 7 7 ASN HB2 H 2.763 0.000 . 50 7 7 ASN HB3 H 2.881 0.000 . 51 7 7 ASN HD21 H 6.745 0.000 . 52 7 7 ASN HD22 H 7.370 0.000 . 53 8 8 LEU H H 8.121 0.000 . 54 8 8 LEU HA H 4.139 0.000 . 55 8 8 LEU HB2 H 1.678 0.000 . 56 8 8 LEU HB3 H 1.678 0.000 . 57 8 8 LEU HD1 H 0.846 0.000 . 58 8 8 LEU HD2 H 0.846 0.000 . 59 9 9 CYS H H 8.121 0.000 . 60 9 9 CYS HA H 3.937 0.000 . 61 9 9 CYS HB2 H 2.536 0.000 . 62 9 9 CYS HB3 H 2.692 0.000 . 63 10 10 GLY H H 7.844 0.000 . 64 10 10 GLY HA2 H 3.844 0.000 . 65 10 10 GLY HA3 H 3.844 0.000 . 66 11 11 VAL H H 7.614 0.000 . 67 11 11 VAL HA H 3.942 0.000 . 68 11 11 VAL HB H 2.170 0.000 . 69 11 11 VAL HG1 H 0.879 0.000 . 70 11 11 VAL HG2 H 0.968 0.000 . 71 12 12 VAL H H 7.842 0.000 . 72 12 12 VAL HA H 3.845 0.000 . 73 12 12 VAL HB H 2.057 0.000 . 74 12 12 VAL HG1 H 0.917 0.000 . 75 12 12 VAL HG2 H 0.917 0.000 . 76 13 13 LYS H H 7.893 0.000 . 77 13 13 LYS HA H 4.245 0.000 . 78 13 13 LYS HB2 H 1.856 0.000 . 79 13 13 LYS HB3 H 1.856 0.000 . 80 13 13 LYS HG2 H 1.499 0.000 . 81 13 13 LYS HG3 H 1.499 0.000 . 82 13 13 LYS HE2 H 2.960 0.000 . 83 13 13 LYS HE3 H 2.960 0.000 . 84 13 13 LYS HZ H 7.570 0.000 . 85 14 14 ASN H H 7.641 0.000 . 86 14 14 ASN HA H 4.933 0.000 . 87 14 14 ASN HB2 H 2.806 0.000 . 88 14 14 ASN HB3 H 2.913 0.000 . 89 14 14 ASN HD21 H 6.764 0.000 . 90 14 14 ASN HD22 H 7.628 0.000 . 91 15 15 PRO HA H 4.334 0.000 . 92 15 15 PRO HB2 H 2.328 0.000 . 93 15 15 PRO HB3 H 2.328 0.000 . 94 15 15 PRO HG2 H 2.004 0.000 . 95 15 15 PRO HG3 H 2.044 0.000 . 96 15 15 PRO HD2 H 3.809 0.000 . 97 15 15 PRO HD3 H 3.881 0.000 . 98 16 16 LYS H H 8.064 0.000 . 99 16 16 LYS HA H 4.177 0.000 . 100 16 16 LYS HB2 H 1.781 0.000 . 101 16 16 LYS HB3 H 1.870 0.000 . 102 16 16 LYS HG2 H 1.397 0.000 . 103 16 16 LYS HG3 H 1.507 0.000 . 104 16 16 LYS HD2 H 1.691 0.000 . 105 16 16 LYS HD3 H 1.691 0.000 . 106 16 16 LYS HE2 H 2.960 0.000 . 107 16 16 LYS HE3 H 2.960 0.000 . 108 16 16 LYS HZ H 7.575 0.000 . 109 17 17 ARG H H 7.925 0.000 . 110 17 17 ARG HA H 4.174 0.000 . 111 17 17 ARG HB2 H 1.724 0.000 . 112 17 17 ARG HB3 H 1.724 0.000 . 113 17 17 ARG HG2 H 1.485 0.000 . 114 17 17 ARG HG3 H 1.485 0.000 . 115 17 17 ARG HD2 H 3.112 0.000 . 116 17 17 ARG HD3 H 3.112 0.000 . 117 17 17 ARG HE H 7.120 0.000 . 118 18 18 ARG H H 7.743 0.000 . 119 18 18 ARG HA H 4.191 0.000 . 120 18 18 ARG HB2 H 1.818 0.000 . 121 18 18 ARG HB3 H 1.854 0.000 . 122 18 18 ARG HG2 H 1.607 0.000 . 123 18 18 ARG HG3 H 1.607 0.000 . 124 18 18 ARG HD2 H 3.192 0.000 . 125 18 18 ARG HD3 H 3.192 0.000 . 126 18 18 ARG HE H 7.193 0.000 . 127 19 19 PHE H H 7.929 0.000 . 128 19 19 PHE HA H 4.535 0.000 . 129 19 19 PHE HB2 H 3.001 0.000 . 130 19 19 PHE HB3 H 3.080 0.000 . 131 19 19 PHE HD1 H 7.199 0.000 . 132 19 19 PHE HD2 H 7.199 0.000 . 133 19 19 PHE HE1 H 7.269 0.000 . 134 19 19 PHE HE2 H 7.269 0.000 . 135 20 20 ARG H H 7.894 0.000 . 136 20 20 ARG HA H 4.176 0.000 . 137 20 20 ARG HB2 H 1.725 0.000 . 138 20 20 ARG HB3 H 1.725 0.000 . 139 20 20 ARG HG2 H 1.478 0.000 . 140 20 20 ARG HG3 H 1.478 0.000 . 141 20 20 ARG HD2 H 3.100 0.000 . 142 20 20 ARG HD3 H 3.100 0.000 . 143 20 20 ARG HE H 7.120 0.000 . 144 21 21 PHE H H 7.983 0.000 . 145 21 21 PHE HA H 4.568 0.000 . 146 21 21 PHE HB2 H 3.049 0.000 . 147 21 21 PHE HB3 H 3.155 0.000 . 148 21 21 PHE HD1 H 7.233 0.000 . 149 21 21 PHE HD2 H 7.233 0.000 . 150 21 21 PHE HE1 H 7.279 0.000 . 151 21 21 PHE HE2 H 7.279 0.000 . 152 22 22 THR H H 7.984 0.000 . 153 22 22 THR HA H 4.246 0.000 . 154 22 22 THR HB H 4.197 0.000 . 155 22 22 THR HG2 H 1.338 0.000 . 156 23 23 ALA H H 7.776 0.000 . 157 23 23 ALA HA H 4.253 0.000 . 158 23 23 ALA HB H 1.167 0.000 . 159 24 24 ASN H H 8.120 0.000 . 160 24 24 ASN HA H 4.658 0.000 . 161 24 24 ASN HB2 H 2.722 0.000 . 162 24 24 ASN HB3 H 2.812 0.000 . 163 24 24 ASN HD21 H 6.756 0.000 . 164 24 24 ASN HD22 H 7.464 0.000 . 165 25 25 LEU H H 7.968 0.000 . 166 25 25 LEU HA H 4.325 0.000 . 167 25 25 LEU HB2 H 1.662 0.000 . 168 25 25 LEU HB3 H 1.662 0.000 . 169 25 25 LEU HD1 H 0.949 0.000 . 170 25 25 LEU HD2 H 0.868 0.000 . 171 26 26 SER H H 7.952 0.000 . 172 26 26 SER HA H 4.379 0.000 . 173 26 26 SER HB2 H 3.877 0.000 . 174 26 26 SER HB3 H 3.877 0.000 . stop_ save_