data_5765 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR studies of the fifth transmembrane segment of sarcoplasmic reticulum Ca2+-ATPase reveals a hinge close to the Ca2+ ligating residues ; _BMRB_accession_number 5765 _BMRB_flat_file_name bmr5765.str _Entry_type original _Submission_date 2003-04-10 _Accession_date 2003-04-10 _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 Nielsen Gerd . . 2 Malmendal Anders . . 3 Meissner Axel . . 4 Moller Jesper V. . 5 Nielsen 'Niels Chr.' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2003-08-08 original author . stop_ _Original_release_date 2003-08-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Studies of the Fifth Transmembrane Segment of Sarcoplasmic Reticulum Ca2+-ATPase Reveals a Hinge Close to the Ca2+-Ligating Residues ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22666530 _PubMed_ID 12782289 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nielsen Gerd . . 2 Malmendal Anders . . 3 Meissner Axel . . 4 Moller Jesper V. . 5 Nielsen 'Niels Chr.' . . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 544 _Journal_issue 1-3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 50 _Page_last 56 _Year 2003 _Details . loop_ _Keyword Ca2+-ATPase 'fifth transmembrane segment M5' 'membrane proteins' micelle NMR 'nuclear magnetic resonance' 'sarcoplasmic reticulum' SDS stop_ save_ ################################## # Molecular system description # ################################## save_system_M5 _Saveframe_category molecular_system _Mol_system_name 'fifth transmembrane segment (residue L758 to E785) of sarcoplasmic reticulum Ca2+-ATPase' _Abbreviation_common M5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'M5 segment' $M5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_M5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'fifth transmembrane segment (residue L758 to E785) of sarcoplasmic reticulum Ca2+-ATPase' _Abbreviation_common M5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; KQFIRYLISSNVGEVVSIFL TAALGLPE ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 GLN 3 PHE 4 ILE 5 ARG 6 TYR 7 LEU 8 ILE 9 SER 10 SER 11 ASN 12 VAL 13 GLY 14 GLU 15 VAL 16 VAL 17 SER 18 ILE 19 PHE 20 LEU 21 THR 22 ALA 23 ALA 24 LEU 25 GLY 26 LEU 27 PRO 28 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 EMBL CDJ05092 "calcium transporting atpase [Echinococcus multilocularis]" 100.00 1067 100.00 100.00 4.88e-08 EMBL CDS17335 "calcium transporting atpase [Echinococcus granulosus]" 100.00 1067 100.00 100.00 5.07e-08 EMBL CDS27241 "calcium transporting atpase [Hymenolepis microstoma]" 100.00 1030 100.00 100.00 4.43e-08 EMBL CDS42374 "calcium transporting atpase [Echinococcus multilocularis]" 100.00 1067 100.00 100.00 4.88e-08 GB AAB82290 "sarco/endoplasmic reticulum Ca2+-ATPase [Procambarus clarkii]" 100.00 1020 100.00 100.00 4.59e-08 GB AAB82291 "sarco/endoplasmic reticulum Ca2+-ATPase [Procambarus clarkii]" 100.00 1002 100.00 100.00 4.44e-08 GB ADY39564 "putative sarco/endoplasmic reticulum Ca2+ ATPase [Hottentotta judaicus]" 100.00 254 100.00 100.00 3.37e-08 GB EEB19132 "Sarcoplasmic/endoplasmic reticulum calcium ATPase, putative [Pediculus humanus corporis]" 100.00 1020 100.00 100.00 5.67e-08 GB EUB64292 "Calcium-transporting ATPase sarcoplasmic/endoplasmic reticulum type [Echinococcus granulosus]" 100.00 1008 100.00 100.00 4.32e-08 REF XP_002431870 "Sarcoplasmic/endoplasmic reticulum calcium ATPase, putative [Pediculus humanus corporis]" 100.00 1020 100.00 100.00 5.67e-08 REF XP_005432993 "PREDICTED: vegetative cell wall protein gp1-like [Falco cherrug]" 57.14 131 100.00 100.00 8.12e-01 REF XP_005514464 "PREDICTED: LOW QUALITY PROTEIN: sarcoplasmic/endoplasmic reticulum calcium ATPase 1-like [Columba livia]" 57.14 923 100.00 100.00 1.51e+00 REF XP_007656573 "PREDICTED: LOW QUALITY PROTEIN: sarcoplasmic/endoplasmic reticulum calcium ATPase 1-like, partial [Ornithorhynchus anatinus]" 57.14 648 100.00 100.00 1.40e+00 REF XP_007936452 "PREDICTED: sarcoplasmic/endoplasmic reticulum calcium ATPase 2 [Orycteropus afer afer]" 57.14 985 100.00 100.00 2.15e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $M5 rabbit 9986 Eukaryota Metazoa Oryctolagus cuniculus 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 _Details $M5 'chemical synthesis' . . . . . 'Fmoc chemistry' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M5 2.4 mM . SDS-d25 400 mM . NaCl 100 mM . 'sodium phosphate' 20 mM . NaN3 1 mM . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.12 . M pH 7.0 0.1 n/a temperature 313 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label water H 1 'methyl protons' ppm 4.7 internal direct spherical internal parallel 0.1 $entry_citation $entry_citation 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_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'M5 segment' _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 LYS H H 8.53 0.02 1 2 . 1 LYS HA H 4.10 0.02 1 3 . 1 LYS HB2 H 2.06 0.02 2 4 . 1 LYS HB3 H 2.05 0.02 2 5 . 1 LYS HG2 H 1.65 0.02 1 6 . 1 LYS HG3 H 1.65 0.02 1 7 . 1 LYS HD2 H 1.98 0.02 1 8 . 1 LYS HD3 H 1.98 0.02 1 9 . 1 LYS HE2 H 3.24 0.02 1 10 . 1 LYS HE3 H 3.24 0.02 1 11 . 1 LYS HZ H 7.61 0.02 1 12 . 2 GLN H H 8.86 0.02 1 13 . 2 GLN HA H 4.32 0.02 1 14 . 2 GLN HB2 H 2.25 0.02 2 15 . 2 GLN HB3 H 2.23 0.02 2 16 . 2 GLN HG2 H 2.40 0.02 1 17 . 2 GLN HG3 H 2.40 0.02 1 18 . 2 GLN HE21 H 7.41 0.02 2 19 . 2 GLN HE22 H 6.95 0.02 2 20 . 3 PHE H H 7.99 0.02 1 21 . 3 PHE HA H 4.69 0.02 1 22 . 3 PHE HB2 H 3.46 0.02 2 23 . 3 PHE HB3 H 3.41 0.02 2 24 . 3 PHE HD1 H 7.43 0.02 1 25 . 3 PHE HD2 H 7.43 0.02 1 26 . 3 PHE HE1 H 7.48 0.02 1 27 . 3 PHE HE2 H 7.48 0.02 1 28 . 4 ILE H H 8.19 0.02 1 29 . 4 ILE HA H 3.87 0.02 1 30 . 4 ILE HB H 2.26 0.02 1 31 . 4 ILE HG12 H 1.56 0.02 2 32 . 4 ILE HG13 H 1.10 0.02 2 33 . 4 ILE HG2 H 1.16 0.02 1 34 . 4 ILE HD1 H 1.90 0.02 1 35 . 5 ARG H H 8.20 0.02 1 36 . 5 ARG HA H 4.11 0.02 1 37 . 5 ARG HB2 H 2.10 0.02 2 38 . 5 ARG HB3 H 1.82 0.02 2 39 . 5 ARG HG2 H 1.89 0.02 1 40 . 5 ARG HG3 H 1.89 0.02 1 41 . 5 ARG HD2 H 3.39 0.02 1 42 . 5 ARG HD3 H 3.39 0.02 1 43 . 5 ARG HE H 7.25 0.02 . 44 . 5 ARG HH11 H 7.14 0.02 4 45 . 5 ARG HH21 H 7.14 0.02 4 46 . 6 TYR H H 8.04 0.02 1 47 . 6 TYR HA H 4.44 0.02 1 48 . 6 TYR HB2 H 3.39 0.02 1 49 . 6 TYR HB3 H 3.39 0.02 1 50 . 6 TYR HD1 H 7.25 0.02 1 51 . 6 TYR HD2 H 7.25 0.02 1 52 . 6 TYR HE1 H 7.00 0.02 1 53 . 6 TYR HE2 H 7.00 0.02 1 54 . 7 LEU H H 8.26 0.02 1 55 . 7 LEU HA H 4.05 0.02 1 56 . 7 LEU HB2 H 2.17 0.02 2 57 . 7 LEU HB3 H 2.04 0.02 2 58 . 7 LEU HG H 1.72 0.02 1 59 . 7 LEU HD1 H 1.15 0.02 2 60 . 7 LEU HD2 H 1.05 0.02 2 61 . 8 ILE H H 8.03 0.02 1 62 . 8 ILE HA H 4.27 0.02 1 63 . 8 ILE HB H 2.42 0.02 1 64 . 9 SER H H 8.07 0.02 1 65 . 9 SER HA H 4.60 0.02 1 66 . 9 SER HB2 H 4.20 0.02 2 67 . 9 SER HB3 H 4.14 0.02 2 68 . 10 SER H H 7.87 0.02 1 69 . 10 SER HA H 4.65 0.02 1 70 . 10 SER HB2 H 4.00 0.02 2 71 . 10 SER HB3 H 4.14 0.02 2 72 . 11 ASN H H 8.39 0.02 1 73 . 11 ASN HA H 5.07 0.02 1 74 . 11 ASN HB2 H 3.15 0.02 2 75 . 11 ASN HB3 H 3.00 0.02 2 76 . 11 ASN HD21 H 7.78 0.02 2 77 . 11 ASN HD22 H 7.03 0.02 2 78 . 12 VAL H H 8.08 0.02 1 79 . 12 VAL HA H 4.36 0.02 1 80 . 12 VAL HB H 2.35 0.02 1 81 . 12 VAL HG1 H 2.56 0.02 2 82 . 12 VAL HG2 H 2.51 0.02 2 83 . 13 GLY H H 8.51 0.02 1 84 . 13 GLY HA2 H 4.26 0.02 2 85 . 13 GLY HA3 H 3.90 0.02 2 86 . 14 GLU H H 8.14 0.02 1 87 . 14 GLU HA H 4.05 0.02 1 88 . 14 GLU HB2 H 2.36 0.02 2 89 . 14 GLU HB3 H 2.26 0.02 2 90 . 14 GLU HG2 H 1.25 0.02 2 91 . 14 GLU HG3 H 1.15 0.02 2 92 . 15 VAL H H 7.93 0.02 1 93 . 15 VAL HA H 4.00 0.02 1 94 . 15 VAL HB H 2.47 0.02 1 95 . 15 VAL HG1 H 1.32 0.02 2 96 . 15 VAL HG2 H 1.21 0.02 2 97 . 16 VAL H H 8.39 0.02 1 98 . 16 VAL HA H 3.91 0.02 1 99 . 16 VAL HB H 2.44 0.02 1 100 . 16 VAL HG1 H 1.29 0.02 2 101 . 16 VAL HG2 H 1.21 0.02 2 102 . 17 SER H H 8.31 0.02 1 103 . 17 SER HA H 4.36 0.02 1 104 . 17 SER HB2 H 4.25 0.02 1 105 . 17 SER HB3 H 4.25 0.02 1 106 . 18 ILE H H 8.19 0.02 1 107 . 18 ILE HA H 4.01 0.02 1 108 . 18 ILE HB H 2.20 0.02 1 109 . 18 ILE HG12 H 1.16 0.02 2 110 . 18 ILE HG13 H 1.09 0.02 2 111 . 18 ILE HG2 H 1.40 0.02 1 112 . 18 ILE HD1 H 1.99 0.02 1 113 . 19 PHE H H 8.17 0.02 1 114 . 19 PHE HA H 4.52 0.02 1 115 . 19 PHE HB2 H 3.45 0.02 2 116 . 19 PHE HB3 H 3.43 0.02 2 117 . 19 PHE HD1 H 7.43 0.02 1 118 . 19 PHE HD2 H 7.43 0.02 1 119 . 19 PHE HE1 H 7.49 0.02 1 120 . 19 PHE HE2 H 7.49 0.02 1 121 . 20 LEU H H 8.87 0.02 1 122 . 20 LEU HA H 4.19 0.02 1 123 . 20 LEU HB2 H 2.14 0.02 1 124 . 20 LEU HB3 H 2.14 0.02 1 125 . 20 LEU HG H 1.77 0.02 1 126 . 20 LEU HD1 H 1.14 0.02 1 127 . 20 LEU HD2 H 1.14 0.02 1 128 . 21 THR H H 8.26 0.02 1 129 . 21 THR HA H 4.16 0.02 1 130 . 21 THR HB H 4.47 0.02 1 131 . 21 THR HG2 H 1.47 0.02 1 132 . 22 ALA H H 7.94 0.02 1 133 . 22 ALA HA H 4.40 0.02 1 134 . 22 ALA HB H 1.67 0.02 1 135 . 23 ALA H H 7.92 0.02 1 136 . 23 ALA HA H 4.68 0.02 1 137 . 23 ALA HB H 1.88 0.02 1 138 . 24 LEU H H 8.39 0.02 1 139 . 24 LEU HA H 4.31 0.02 1 140 . 24 LEU HB2 H 1.44 0.02 2 141 . 24 LEU HB3 H 1.51 0.02 2 142 . 24 LEU HG H 1.79 0.02 1 143 . 24 LEU HD1 H 1.01 0.02 1 144 . 24 LEU HD2 H 1.01 0.02 1 145 . 25 GLY H H 7.80 0.02 1 146 . 25 GLY HA2 H 4.09 0.02 2 147 . 25 GLY HA3 H 4.21 0.02 2 148 . 26 LEU H H 7.94 0.02 1 149 . 26 LEU HA H 4.53 0.02 1 150 . 26 LEU HB2 H 2.02 0.02 2 151 . 26 LEU HB3 H 1.82 0.02 2 152 . 26 LEU HG H 1.95 0.02 1 153 . 26 LEU HD1 H 1.10 0.02 1 154 . 26 LEU HD2 H 1.10 0.02 1 155 . 27 PRO HA H 4.61 0.02 1 156 . 27 PRO HB2 H 2.52 0.02 2 157 . 27 PRO HB3 H 2.13 0.02 2 158 . 27 PRO HG2 H 2.21 0.02 2 159 . 27 PRO HG3 H 2.20 0.02 2 160 . 27 PRO HD2 H 3.84 0.02 2 161 . 27 PRO HD3 H 3.65 0.02 2 162 . 28 GLU H H 8.35 0.02 1 163 . 28 GLU HA H 4.40 0.02 2 164 . 28 GLU HB2 H 2.41 0.02 2 165 . 28 GLU HB3 H 1.85 0.02 2 stop_ save_