data_27746 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The conduction pathway of potassium channels is water-free under physiological conditions ; _BMRB_accession_number 27746 _BMRB_flat_file_name bmr27746.str _Entry_type original _Submission_date 2019-01-04 _Accession_date 2019-01-04 _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 Oester Carl . . 2 Hendriks Kitty . . 3 Kopec Wojciech . . 4 Chevelkov Veniamin . . 5 Shi Chaowei . . 6 Michl Dagmar . . 7 Lange Sascha . . 8 Sun Han . . 9 'de Groot' Bert L . 10 Lange Adam . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 31 "13C chemical shifts" 70 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-02 original BMRB . stop_ _Original_release_date 2019-01-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The conduction pathway of potassium channels is water free under physiological conditions ; _Citation_status published _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 Oester Carl . . 2 Hendriks Kitty . . 3 Kopec Wojciech . . 4 Chevelkov Veniamin . . 5 Shi Chaowei . . 6 Michl Dagmar . . 7 Lange Sascha . . 8 Sun Han . . 9 'de Groot' Bert L . 10 Lange Adam . . stop_ _Journal_abbreviation 'Sci. Adv.' _Journal_volume 5 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'NaK2K tetramer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'NaK2K, chain 1' $NaK2K 'NaK2K, chain 2' $NaK2K 'NaK2K, chain 3' $NaK2K 'NaK2K, chain 4' $NaK2K 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_NaK2K _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NaK2K _Molecular_mass . _Mol_thiol_state 'not reported' loop_ _Biological_function 'Potassium transport' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 107 _Mol_residue_sequence ; MAKDKEFQVLFVLTILTLIS GTIFYSTVEGLRPIDALYFS VVTLTTVGYGDFSPQTDFGK IFTILYIFIGIGLVFGFIHK LAVNVQLPSILSNLVPRGSR SHHHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 18 MET 2 19 ALA 3 20 LYS 4 21 ASP 5 22 LYS 6 23 GLU 7 24 PHE 8 25 GLN 9 26 VAL 10 27 LEU 11 28 PHE 12 29 VAL 13 30 LEU 14 31 THR 15 32 ILE 16 33 LEU 17 34 THR 18 35 LEU 19 36 ILE 20 37 SER 21 38 GLY 22 39 THR 23 40 ILE 24 41 PHE 25 42 TYR 26 43 SER 27 44 THR 28 45 VAL 29 46 GLU 30 47 GLY 31 48 LEU 32 49 ARG 33 50 PRO 34 51 ILE 35 52 ASP 36 53 ALA 37 54 LEU 38 55 TYR 39 56 PHE 40 57 SER 41 58 VAL 42 59 VAL 43 60 THR 44 61 LEU 45 62 THR 46 63 THR 47 64 VAL 48 65 GLY 49 66 TYR 50 67 GLY 51 68 ASP 52 69 PHE 53 70 SER 54 71 PRO 55 72 GLN 56 73 THR 57 74 ASP 58 75 PHE 59 76 GLY 60 77 LYS 61 78 ILE 62 79 PHE 63 80 THR 64 81 ILE 65 82 LEU 66 83 TYR 67 84 ILE 68 85 PHE 69 86 ILE 70 87 GLY 71 88 ILE 72 89 GLY 73 90 LEU 74 91 VAL 75 92 PHE 76 93 GLY 77 94 PHE 78 95 ILE 79 96 HIS 80 97 LYS 81 98 LEU 82 99 ALA 83 100 VAL 84 101 ASN 85 102 VAL 86 103 GLN 87 104 LEU 88 105 PRO 89 106 SER 90 107 ILE 91 108 LEU 92 109 SER 93 110 ASN 94 111 LEU 95 112 VAL 96 113 PRO 97 114 ARG 98 115 GLY 99 116 SER 100 117 ARG 101 118 SER 102 119 HIS 103 120 HIS 104 121 HIS 105 122 HIS 106 123 HIS 107 124 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 $NaK2K 'Bacillus cereus' 1396 Bacteria . Bacillus cereus 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 $NaK2K 'recombinant technology' . Escherichia coli 'C43 (DE3)' pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'Packed in a 1.9 mm rotor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NaK2K 4.5 mg/mL 3 6 '[U-13C; U-15N; U-2H]' 'potassium chloride' 50 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'E. Coli total lipid extract' 2 mg/mL 1 3 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details 'Packed in a 1.3 mm rotor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $NaK2K 2 mg/mL 1 3 '[U-13C; U-15N; U-2H]' 'potassium chloride' 50 mM . . 'natural abundance' TRIS 20 mM . . 'natural abundance' 'E. Coli total lipid extract' 1.0 mg/mL 0.5 1.5 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 4 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ save_CCPN _Saveframe_category software _Name CCPN _Version . loop_ _Vendor _Address _Electronic_address CCPN . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_(H)CANH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_1 save_ save_3D_(H)CONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CONH' _Sample_label $sample_1 save_ save_3D_(H)CACO(N)H_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CACO(N)H' _Sample_label $sample_1 save_ save_3D_(H)COCA(N)H_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)COCA(N)H' _Sample_label $sample_1 save_ save_2D_(H)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)NH' _Sample_label $sample_1 save_ save_3D_(H)CANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_2 save_ save_3D_(H)CONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CONH' _Sample_label $sample_2 save_ save_2D_(H)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D (H)NH' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 8 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . other . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 '3D (H)CANH' '3D (H)CONH' '3D (H)CACO(N)H' '3D (H)COCA(N)H' '2D (H)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'NaK2K, chain 1' _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 28 11 PHE C C 177.874 0.00 1 2 29 12 VAL H H 8.322 0.01 5 3 29 12 VAL C C 178.066 0.07 5 4 29 12 VAL CA C 66.852 0.10 5 5 29 12 VAL N N 118.352 0.11 5 6 30 13 LEU H H 9.078 0.04 5 7 30 13 LEU C C 180.492 0.04 5 8 30 13 LEU CA C 57.686 0.00 5 9 30 13 LEU N N 117.752 0.02 5 10 31 14 THR H H 8.341 0.01 5 11 31 14 THR C C 176.171 0.00 5 12 31 14 THR CA C 68.945 0.00 5 13 31 14 THR N N 121.284 0.01 5 14 32 15 ILE H H 8.333 0.00 5 15 32 15 ILE C C 178.107 0.01 5 16 32 15 ILE CA C 66.808 0.04 5 17 32 15 ILE N N 117.823 0.00 5 18 33 16 LEU H H 8.827 0.05 5 19 33 16 LEU C C 180.422 0.05 5 20 33 16 LEU CA C 57.713 0.02 5 21 33 16 LEU N N 116.936 0.12 5 22 34 17 THR H H 8.366 0.01 5 23 34 17 THR CA C 68.190 0.00 5 24 34 17 THR N N 120.350 0.03 5 25 42 25 TYR C C 177.877 0.00 1 26 43 26 SER H H 8.444 0.01 1 27 43 26 SER C C 175.468 0.05 1 28 43 26 SER CA C 60.179 0.15 1 29 43 26 SER N N 118.509 0.04 1 30 44 27 THR H H 7.415 0.02 1 31 44 27 THR C C 176.140 0.03 1 32 44 27 THR CA C 63.592 0.04 1 33 44 27 THR N N 111.677 0.12 1 34 45 28 VAL H H 8.394 0.01 1 35 45 28 VAL C C 177.046 0.01 1 36 45 28 VAL CA C 64.865 0.05 1 37 45 28 VAL N N 121.293 0.01 1 38 46 29 GLU H H 6.235 0.01 1 39 46 29 GLU C C 176.662 0.01 1 40 46 29 GLU CA C 55.240 0.05 1 41 46 29 GLU N N 111.519 0.11 1 42 47 30 GLY H H 6.693 0.01 1 43 47 30 GLY C C 174.202 0.03 1 44 47 30 GLY CA C 46.383 0.00 1 45 47 30 GLY N N 105.506 0.01 1 46 48 31 LEU H H 7.490 0.01 1 47 48 31 LEU C C 177.787 0.02 1 48 48 31 LEU CA C 54.189 0.02 1 49 48 31 LEU N N 119.474 0.03 1 50 49 32 ARG H H 9.329 0.02 1 51 49 32 ARG C C 176.609 0.00 1 52 49 32 ARG CA C 55.032 0.01 1 53 49 32 ARG N N 121.555 0.02 1 54 50 33 PRO C C 177.555 0.01 1 55 50 33 PRO CA C 66.531 0.00 1 56 51 34 ILE H H 8.824 0.01 1 57 51 34 ILE C C 176.029 0.01 1 58 51 34 ILE CA C 63.722 0.01 1 59 51 34 ILE N N 114.095 0.01 1 60 52 35 ASP H H 6.506 0.01 1 61 52 35 ASP C C 177.301 0.00 1 62 52 35 ASP CA C 56.813 0.02 1 63 52 35 ASP N N 121.994 0.01 1 64 62 45 THR C C 176.660 0.03 1 65 63 46 THR H H 7.600 0.00 1 66 63 46 THR C C 172.680 0.03 1 67 63 46 THR CA C 63.070 0.00 1 68 63 46 THR N N 110.320 0.00 1 69 64 47 VAL H H 7.240 0.00 1 70 64 47 VAL C C 179.808 0.03 1 71 64 47 VAL CA C 65.742 0.00 1 72 64 47 VAL N N 122.320 0.00 1 73 65 48 GLY H H 7.711 0.01 1 74 65 48 GLY C C 175.211 0.04 1 75 65 48 GLY CA C 47.868 0.05 1 76 65 48 GLY N N 103.168 0.07 1 77 66 49 TYR H H 6.053 0.01 1 78 66 49 TYR C C 178.469 0.02 1 79 66 49 TYR CA C 60.238 0.04 1 80 66 49 TYR N N 115.911 0.02 1 81 67 50 GLY H H 9.891 0.03 1 82 67 50 GLY C C 174.489 0.07 1 83 67 50 GLY CA C 44.519 0.05 1 84 67 50 GLY N N 101.965 0.02 1 85 68 51 ASP H H 9.338 0.01 1 86 68 51 ASP C C 176.003 0.11 1 87 68 51 ASP CA C 55.382 0.03 1 88 68 51 ASP N N 120.534 0.03 1 89 69 52 PHE H H 7.311 0.03 1 90 69 52 PHE C C 173.697 0.02 1 91 69 52 PHE CA C 56.346 0.04 1 92 69 52 PHE N N 115.605 0.04 1 93 70 53 SER H H 7.825 0.01 1 94 70 53 SER C C 173.658 0.00 1 95 70 53 SER CA C 56.591 0.04 1 96 70 53 SER N N 112.475 0.03 1 97 71 54 PRO C C 175.791 0.02 1 98 71 54 PRO CA C 62.635 0.00 1 99 72 55 GLN H H 10.473 0.02 1 100 72 55 GLN C C 177.806 0.01 1 101 72 55 GLN CA C 54.617 0.02 1 102 72 55 GLN N N 121.204 0.01 1 103 73 56 THR H H 9.518 0.02 1 104 73 56 THR C C 175.168 0.02 1 105 73 56 THR CA C 60.153 0.01 1 106 73 56 THR N N 115.142 0.07 1 107 74 57 ASP H H 9.289 0.01 1 108 74 57 ASP C C 178.911 0.04 1 109 74 57 ASP CA C 57.786 0.03 1 110 74 57 ASP N N 125.236 0.05 1 111 75 58 PHE H H 9.210 0.02 1 112 75 58 PHE C C 178.147 0.02 1 113 75 58 PHE CA C 58.489 0.03 1 114 75 58 PHE N N 119.557 0.04 1 115 76 59 GLY H H 8.879 0.02 1 116 76 59 GLY C C 178.568 0.02 1 117 76 59 GLY CA C 46.466 0.03 1 118 76 59 GLY N N 107.390 0.01 1 119 77 60 LYS H H 8.916 0.01 1 120 77 60 LYS C C 177.504 0.00 1 121 77 60 LYS CA C 61.066 0.03 1 122 77 60 LYS N N 128.127 0.01 1 123 88 71 ILE C C 179.896 0.01 1 124 88 71 ILE CA C 66.106 0.00 1 125 89 72 GLY H H 7.597 0.03 1 126 89 72 GLY C C 175.297 0.04 1 127 89 72 GLY CA C 47.968 0.12 1 128 89 72 GLY N N 102.499 0.08 1 129 90 73 LEU H H 8.787 0.03 1 130 90 73 LEU C C 178.958 0.00 1 131 90 73 LEU CA C 58.114 0.04 1 132 90 73 LEU N N 121.915 0.03 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 2 3 4 5 '6,18' '7,19' '8,20' '9,21' '10,22' 11 '12,23' '13,24' 14 15 16 17 stop_ save_