data_19170 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; solution structure of the calmodulin-binding domain of plant calcium-ATPase ACA8 ; _BMRB_accession_number 19170 _BMRB_flat_file_name bmr19170.str _Entry_type original _Submission_date 2013-04-16 _Accession_date 2013-04-16 _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 2014-04-14 original author . stop_ _Original_release_date 2014-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterization of the interaction between a plant calmodulin and three distinct 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 ACA8' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACA8 $ACA8 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_ACA8 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ACA8 _Molecular_mass 3110.716 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; RLQQWRKAALVLNASRRFRY TLDLK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 LEU 3 3 GLN 4 4 GLN 5 5 TRP 6 6 ARG 7 7 LYS 8 8 ALA 9 9 ALA 10 10 LEU 11 11 VAL 12 12 LEU 13 13 ASN 14 14 ALA 15 15 SER 16 16 ARG 17 17 ARG 18 18 PHE 19 19 ARG 20 20 TYR 21 21 THR 22 22 LEU 23 23 ASP 24 24 LEU 25 25 LYS 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 2M73 "Solution Structure Of The Calmodulin-binding Domain Of Plant Calcium- Atpase Aca8" 100.00 25 100.00 100.00 5.77e-07 PDB 4AQR "Crystal Structure Of A Calmodulin In Complex With The Regulatory Domain Of A Plasma-Membrane Ca2+-Atpase" 100.00 57 100.00 100.00 2.05e-07 DBJ BAA97361 "Ca2+-transporting ATPase-like protein [Arabidopsis thaliana]" 100.00 1099 100.00 100.00 1.36e-07 DBJ BAE99029 "Ca2+-transporting ATPase like protein [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 DBJ BAH20100 "AT5G57110 [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 DBJ BAJ34212 "unnamed protein product [Thellungiella halophila]" 100.00 1073 100.00 100.00 1.36e-07 EMBL CAB96189 "plasma membrane Ca2+-ATPase [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 EMBL CDY20693 "BnaA02g08330D [Brassica napus]" 100.00 1070 100.00 100.00 1.35e-07 EMBL CDY32902 "BnaC02g11860D [Brassica napus]" 100.00 1122 100.00 100.00 1.37e-07 EMBL CDY38264 "BnaA10g11120D [Brassica napus]" 100.00 1073 100.00 100.00 1.36e-07 EMBL CDY53981 "BnaC09g53480D [Brassica napus]" 100.00 1158 100.00 100.00 1.38e-07 GB AAL47426 "AT5g57110/MUL3_5 [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 GB AAN60274 "unknown [Arabidopsis thaliana]" 100.00 212 100.00 100.00 9.38e-07 GB AED96847 "calcium-transporting ATPase 8 [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 GB AED96848 "calcium-transporting ATPase 8 [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 GB EFH42443 "predicted protein [Arabidopsis lyrata subsp. lyrata]" 100.00 1079 100.00 100.00 1.36e-07 REF NP_200521 "calcium-transporting ATPase 8 [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 REF NP_851200 "calcium-transporting ATPase 8 [Arabidopsis thaliana]" 100.00 1074 100.00 100.00 1.36e-07 REF XP_002866184 "predicted protein [Arabidopsis lyrata subsp. lyrata]" 100.00 1079 100.00 100.00 1.36e-07 REF XP_006281735 "hypothetical protein CARUB_v10027891mg [Capsella rubella]" 100.00 1080 100.00 100.00 1.36e-07 REF XP_006401244 "hypothetical protein EUTSA_v10012523mg [Eutrema salsugineum]" 100.00 1073 100.00 100.00 1.36e-07 SP Q9LF79 "RecName: Full=Calcium-transporting ATPase 8, plasma membrane-type; AltName: Full=Ca(2+)-ATPase isoform 8" 100.00 1074 100.00 100.00 1.36e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ACA8 '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 $ACA8 'chemical synthesis' . Arabidopsis thaliana . . 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]' H2O 60 % 'natural abundance' TFE 30 % '[U-100% 2H]' DTT 10 mM '[U-100% 2H]' trifluoroethanol 40 % 'natural abundance' $ACA8 . mM 'natural abundance' 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_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 1H-1H TOCSY' '2D DQF-COSY' '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 ACA8 _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 ARG H H 8.176 0.000 . 2 1 1 ARG HA H 4.111 0.000 . 3 1 1 ARG HB2 H 1.882 0.000 . 4 1 1 ARG HB3 H 1.882 0.000 . 5 1 1 ARG HG2 H 1.562 0.000 . 6 1 1 ARG HG3 H 1.648 0.000 . 7 1 1 ARG HD2 H 3.158 0.000 . 8 1 1 ARG HD3 H 3.158 0.000 . 9 1 1 ARG HE H 7.138 0.000 . 10 2 2 LEU H H 8.109 0.000 . 11 2 2 LEU HA H 4.249 0.000 . 12 2 2 LEU HB2 H 1.638 0.000 . 13 2 2 LEU HB3 H 1.638 0.000 . 14 2 2 LEU HD1 H 0.942 0.000 . 15 2 2 LEU HD2 H 0.872 0.000 . 16 3 3 GLN H H 8.161 0.000 . 17 3 3 GLN HA H 4.087 0.000 . 18 3 3 GLN HB2 H 2.047 0.000 . 19 3 3 GLN HB3 H 2.047 0.000 . 20 3 3 GLN HG2 H 2.434 0.000 . 21 3 3 GLN HG3 H 2.434 0.000 . 22 3 3 GLN HE21 H 6.756 0.000 . 23 3 3 GLN HE22 H 7.405 0.000 . 24 4 4 GLN H H 8.100 0.000 . 25 4 4 GLN HA H 4.090 0.000 . 26 4 4 GLN HB2 H 2.134 0.000 . 27 4 4 GLN HB3 H 2.134 0.000 . 28 4 4 GLN HG2 H 2.359 0.000 . 29 4 4 GLN HG3 H 2.359 0.000 . 30 4 4 GLN HE21 H 6.680 0.000 . 31 4 4 GLN HE22 H 7.206 0.000 . 32 5 5 TRP H H 8.032 0.000 . 33 5 5 TRP HA H 4.456 0.000 . 34 5 5 TRP HB2 H 3.387 0.000 . 35 5 5 TRP HB3 H 3.387 0.000 . 36 5 5 TRP HD1 H 7.201 0.000 . 37 5 5 TRP HE1 H 9.796 0.000 . 38 5 5 TRP HE3 H 7.526 0.000 . 39 5 5 TRP HZ2 H 7.413 0.000 . 40 5 5 TRP HZ3 H 7.037 0.000 . 41 5 5 TRP HH2 H 7.160 0.000 . 42 6 6 ARG H H 7.949 0.000 . 43 6 6 ARG HA H 3.829 0.000 . 44 6 6 ARG HB2 H 1.779 0.000 . 45 6 6 ARG HB3 H 1.779 0.000 . 46 6 6 ARG HG2 H 1.447 0.000 . 47 6 6 ARG HG3 H 1.577 0.000 . 48 6 6 ARG HD2 H 3.093 0.000 . 49 6 6 ARG HD3 H 3.093 0.000 . 50 6 6 ARG HE H 7.098 0.000 . 51 7 7 LYS H H 7.710 0.000 . 52 7 7 LYS HA H 3.971 0.000 . 53 7 7 LYS HB2 H 1.882 0.000 . 54 7 7 LYS HB3 H 1.882 0.000 . 55 7 7 LYS HG2 H 1.372 0.000 . 56 7 7 LYS HG3 H 1.513 0.000 . 57 7 7 LYS HD2 H 1.672 0.000 . 58 7 7 LYS HD3 H 1.672 0.000 . 59 7 7 LYS HE2 H 2.895 0.000 . 60 7 7 LYS HE3 H 2.895 0.000 . 61 8 8 ALA H H 7.859 0.000 . 62 8 8 ALA HA H 3.980 0.000 . 63 8 8 ALA HB H 1.445 0.000 . 64 9 9 ALA H H 8.045 0.000 . 65 9 9 ALA HA H 3.944 0.000 . 66 9 9 ALA HB H 1.320 0.000 . 67 10 10 LEU H H 7.834 0.000 . 68 10 10 LEU HA H 4.098 0.000 . 69 10 10 LEU HB2 H 1.887 0.000 . 70 10 10 LEU HB3 H 1.887 0.000 . 71 10 10 LEU HG H 1.719 0.000 . 72 10 10 LEU HD1 H 0.880 0.000 . 73 10 10 LEU HD2 H 0.880 0.000 . 74 11 11 VAL H H 8.108 0.000 . 75 11 11 VAL HA H 3.632 0.000 . 76 11 11 VAL HB H 2.151 0.000 . 77 11 11 VAL HG1 H 0.908 0.000 . 78 11 11 VAL HG2 H 1.035 0.000 . 79 12 12 LEU H H 8.674 0.000 . 80 12 12 LEU HA H 4.050 0.000 . 81 12 12 LEU HB2 H 1.817 0.000 . 82 12 12 LEU HB3 H 1.817 0.000 . 83 12 12 LEU HG H 1.576 0.000 . 84 12 12 LEU HD1 H 0.850 0.000 . 85 12 12 LEU HD2 H 0.850 0.000 . 86 13 13 ASN H H 8.143 0.000 . 87 13 13 ASN HA H 4.412 0.000 . 88 13 13 ASN HB2 H 2.722 0.000 . 89 13 13 ASN HB3 H 2.949 0.000 . 90 13 13 ASN HD21 H 6.746 0.000 . 91 13 13 ASN HD22 H 7.636 0.000 . 92 14 14 ALA H H 8.574 0.000 . 93 14 14 ALA HA H 4.090 0.000 . 94 14 14 ALA HB H 1.538 0.000 . 95 15 15 SER H H 8.391 0.000 . 96 15 15 SER HA H 4.247 0.000 . 97 15 15 SER HB2 H 4.015 0.000 . 98 15 15 SER HB3 H 4.093 0.000 . 99 16 16 ARG H H 7.892 0.000 . 100 16 16 ARG HA H 4.076 0.000 . 101 16 16 ARG HB2 H 1.960 0.000 . 102 16 16 ARG HB3 H 1.960 0.000 . 103 16 16 ARG HG2 H 1.845 0.000 . 104 16 16 ARG HG3 H 1.845 0.000 . 105 16 16 ARG HD2 H 3.193 0.000 . 106 16 16 ARG HD3 H 3.193 0.000 . 107 16 16 ARG HE H 7.111 0.000 . 108 17 17 ARG H H 7.941 0.000 . 109 17 17 ARG HA H 4.102 0.000 . 110 17 17 ARG HB2 H 1.882 0.000 . 111 17 17 ARG HB3 H 1.882 0.000 . 112 17 17 ARG HG2 H 1.562 0.000 . 113 17 17 ARG HG3 H 1.671 0.000 . 114 17 17 ARG HD2 H 3.126 0.000 . 115 17 17 ARG HD3 H 3.126 0.000 . 116 17 17 ARG HE H 7.159 0.000 . 117 18 18 PHE H H 8.291 0.000 . 118 18 18 PHE HA H 4.431 0.000 . 119 18 18 PHE HB2 H 3.206 0.000 . 120 18 18 PHE HB3 H 3.206 0.000 . 121 18 18 PHE HD1 H 7.207 0.000 . 122 18 18 PHE HD2 H 7.207 0.000 . 123 18 18 PHE HE1 H 7.268 0.000 . 124 18 18 PHE HE2 H 7.268 0.000 . 125 18 18 PHE HZ H 7.268 0.000 . 126 19 19 ARG H H 8.079 0.000 . 127 19 19 ARG HA H 3.937 0.000 . 128 19 19 ARG HB2 H 1.882 0.000 . 129 19 19 ARG HB3 H 1.882 0.000 . 130 19 19 ARG HG2 H 1.642 0.000 . 131 19 19 ARG HG3 H 1.697 0.000 . 132 19 19 ARG HD2 H 3.152 0.000 . 133 19 19 ARG HD3 H 3.152 0.000 . 134 19 19 ARG HE H 7.132 0.000 . 135 20 20 TYR H H 8.140 0.000 . 136 20 20 TYR HA H 4.397 0.000 . 137 20 20 TYR HB2 H 3.129 0.000 . 138 20 20 TYR HB3 H 3.129 0.000 . 139 20 20 TYR HD1 H 7.114 0.000 . 140 20 20 TYR HD2 H 7.114 0.000 . 141 20 20 TYR HE1 H 6.788 0.000 . 142 20 20 TYR HE2 H 6.788 0.000 . 143 21 21 THR H H 7.881 0.000 . 144 21 21 THR HA H 3.970 0.000 . 145 21 21 THR HB H 4.277 0.000 . 146 21 21 THR HG2 H 1.223 0.000 . 147 22 22 LEU H H 7.837 0.000 . 148 22 22 LEU HA H 4.060 0.000 . 149 22 22 LEU HB2 H 1.612 0.000 . 150 22 22 LEU HB3 H 1.612 0.000 . 151 22 22 LEU HG H 1.489 0.000 . 152 22 22 LEU HD1 H 0.761 0.000 . 153 22 22 LEU HD2 H 0.761 0.000 . 154 23 23 ASP H H 8.025 0.000 . 155 23 23 ASP HA H 4.538 0.000 . 156 23 23 ASP HB2 H 2.891 0.000 . 157 23 23 ASP HB3 H 2.891 0.000 . 158 24 24 LEU H H 7.782 0.000 . 159 24 24 LEU HA H 4.182 0.000 . 160 24 24 LEU HB2 H 1.691 0.000 . 161 24 24 LEU HB3 H 1.691 0.000 . 162 24 24 LEU HG H 1.531 0.000 . 163 24 24 LEU HD1 H 0.794 0.000 . 164 24 24 LEU HD2 H 0.794 0.000 . 165 25 25 LYS H H 7.849 0.000 . 166 25 25 LYS HA H 4.197 0.000 . 167 25 25 LYS HB2 H 1.824 0.000 . 168 25 25 LYS HB3 H 1.824 0.000 . 169 25 25 LYS HG2 H 1.459 0.000 . 170 25 25 LYS HG3 H 1.459 0.000 . 171 25 25 LYS HD2 H 1.662 0.000 . 172 25 25 LYS HD3 H 1.662 0.000 . 173 25 25 LYS HE2 H 2.955 0.000 . 174 25 25 LYS HE3 H 2.955 0.000 . stop_ save_