data_17699 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL ; _BMRB_accession_number 17699 _BMRB_flat_file_name bmr17699.str _Entry_type original _Submission_date 2011-06-13 _Accession_date 2011-06-13 _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 Ng C. A. . 2 Kuchel P. W. . 3 Vandenberg J. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-02 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'The s4-s5 linker acts as a signal integrator for HERG k channel activation and deactivation gating.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22359612 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ng 'Chai Ann' . . 2 Perry Matthew D. . 3 Tan Peter S. . 4 Hill Adam P. . 5 Kuchel Philip W. . 6 Vandenberg Jamie I. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 7 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e31640 _Page_last . _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL' $S4S5_Linker 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_S4S5_Linker _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common S4S5_Linker _Molecular_mass 2330.752 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence LVRVARKLDRYSEYGAAVLF loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 532 LEU 2 533 VAL 3 534 ARG 4 535 VAL 5 536 ALA 6 537 ARG 7 538 LYS 8 539 LEU 9 540 ASP 10 541 ARG 11 542 TYR 12 543 SER 13 544 GLU 14 545 TYR 15 546 GLY 16 547 ALA 17 548 ALA 18 549 VAL 19 550 LEU 20 551 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-26 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 2LE7 "Solution Nmr Structure Of The S4s5 Linker Of Herg Potassium Channel" 100.00 20 100.00 100.00 1.75e-03 DBJ BAA37096 "HERG [Homo sapiens]" 100.00 1159 100.00 100.00 1.60e-03 DBJ BAC03764 "unnamed protein product [Homo sapiens]" 100.00 905 100.00 100.00 1.52e-03 DBJ BAG59132 "unnamed protein product [Homo sapiens]" 100.00 958 100.00 100.00 1.54e-03 DBJ BAG60605 "unnamed protein product [Homo sapiens]" 100.00 835 100.00 100.00 1.50e-03 EMBL CAA09232 "ether-a-go-go-related protein [Homo sapiens]" 100.00 1133 100.00 100.00 1.60e-03 EMBL CAB09536 "r-ERG [Rattus norvegicus]" 100.00 1163 100.00 100.00 1.60e-03 EMBL CAB64868 "potassium channel [Canis lupus familiaris]" 100.00 1158 100.00 100.00 1.60e-03 EMBL CAB66135 "HERG protein, partial [Gallus gallus]" 100.00 526 100.00 100.00 1.56e-03 EMBL CAC14797 "erg3 protein [Mus musculus]" 95.00 1195 100.00 100.00 1.19e-02 GB AAA62473 "putative potassium channel subunit [Homo sapiens]" 100.00 1159 100.00 100.00 1.60e-03 GB AAB87571 "ERG B K+ channel isoform [Mus musculus]" 100.00 820 100.00 100.00 1.49e-03 GB AAB94741 "potassium channel [Rattus norvegicus]" 95.00 1195 100.00 100.00 1.19e-02 GB AAB94742 "potassium channel [Rattus norvegicus]" 100.00 950 100.00 100.00 1.54e-03 GB AAC48722 "potassium channel protein ERG, partial [Canis lupus familiaris]" 100.00 160 100.00 100.00 2.07e-03 REF NP_000229 "potassium voltage-gated channel subfamily H member 2 isoform a [Homo sapiens]" 100.00 1159 100.00 100.00 1.60e-03 REF NP_001003145 "potassium voltage-gated channel subfamily H member 2 [Canis lupus familiaris]" 100.00 1158 100.00 100.00 1.60e-03 REF NP_001032801 "potassium voltage-gated channel subfamily H member 6 [Mus musculus]" 100.00 950 100.00 100.00 1.54e-03 REF NP_001036187 "microtubule-associated protein 4 [Danio rerio]" 100.00 1253 100.00 100.00 1.62e-03 REF NP_001092571 "potassium voltage-gated channel subfamily H member 2 [Bos taurus]" 100.00 849 100.00 100.00 1.59e-03 SP O08703 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 100.00 162 100.00 100.00 2.04e-03 SP O08962 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 100.00 1163 100.00 100.00 1.60e-03 SP O35219 "RecName: Full=Potassium voltage-gated channel subfamily H member 2; AltName: Full=Ether-a-go-go-related gene potassium channel " 100.00 1162 100.00 100.00 1.60e-03 SP O54852 "RecName: Full=Potassium voltage-gated channel subfamily H member 7; AltName: Full=Ether-a-go-go-related gene potassium channel " 95.00 1195 100.00 100.00 1.19e-02 SP O54853 "RecName: Full=Potassium voltage-gated channel subfamily H member 6; AltName: Full=Ether-a-go-go-related gene potassium channel " 100.00 950 100.00 100.00 1.54e-03 TPG DAA18406 "TPA: potassium voltage-gated channel, subfamily H (eag-related), member 6 isoform 1 [Bos taurus]" 100.00 958 100.00 100.00 1.54e-03 TPG DAA18407 "TPA: potassium voltage-gated channel, subfamily H (eag-related), member 6 isoform 2 [Bos taurus]" 100.00 905 100.00 100.00 1.52e-03 TPG DAA30311 "TPA: voltage-gated potassium channel, subfamily H, member 2 [Bos taurus]" 100.00 783 100.00 100.00 1.66e-03 TPG DAA32713 "TPA: potassium voltage-gated channel, subfamily H (eag-related), member 7 [Bos taurus]" 95.00 1197 100.00 100.00 1.19e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $S4S5_Linker Human 9606 Eukaryota Metazoa Homo sapiens 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 $S4S5_Linker 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '90/10 H2O/D20(V/V), 100mM DPC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 100 mM {U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 11 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'data analysis' 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 . pH pressure 1 . atm temperature 300 . 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 water H 1 protons ppm 4.7731 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 NOESY' '2D TOCSY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'SOLUTION NMR STRUCTURE OF THE S4S5 LINKER OF HERG POTASSIUM CHANNEL' _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 1 532 1 LEU HA H 4.038 0.020 1 2 532 1 LEU HG H 1.506 0.020 1 3 532 1 LEU HD1 H 0.904 0.020 2 4 532 1 LEU HD2 H 0.949 0.020 2 5 532 1 LEU H H 7.990 0.020 1 6 533 2 VAL H H 8.690 0.020 1 7 533 2 VAL HA H 4.157 0.020 1 8 533 2 VAL HB H 2.111 0.020 1 9 533 2 VAL HG1 H 0.965 0.020 2 10 533 2 VAL HG2 H 0.996 0.020 2 11 534 3 ARG H H 8.630 0.020 1 12 534 3 ARG HA H 4.346 0.020 1 13 534 3 ARG HB3 H 1.940 0.020 1 14 534 3 ARG HD3 H 3.216 0.020 1 15 534 3 ARG HE H 7.426 0.020 1 16 535 4 VAL H H 8.244 0.020 1 17 535 4 VAL HA H 4.070 0.020 1 18 535 4 VAL HB H 2.116 0.020 1 19 535 4 VAL HG2 H 0.970 0.020 1 20 536 5 ALA H H 8.435 0.020 1 21 536 5 ALA HA H 4.264 0.020 1 22 536 5 ALA HB H 1.426 0.020 1 23 537 6 ARG H H 8.264 0.020 1 24 537 6 ARG HA H 4.347 0.020 1 25 537 6 ARG HB2 H 1.843 0.020 2 26 537 6 ARG HB3 H 1.944 0.020 2 27 537 6 ARG HG2 H 1.700 0.020 1 28 537 6 ARG HD3 H 3.227 0.020 1 29 537 6 ARG HE H 7.598 0.020 1 30 538 7 LYS H H 8.377 0.020 1 31 538 7 LYS HA H 4.349 0.020 1 32 538 7 LYS HB2 H 1.716 0.020 2 33 538 7 LYS HB3 H 1.792 0.020 2 34 538 7 LYS HG2 H 1.437 0.020 2 35 538 7 LYS HG3 H 1.532 0.020 2 36 539 8 LEU H H 8.136 0.020 1 37 539 8 LEU HA H 4.188 0.020 1 38 539 8 LEU HB3 H 1.505 0.020 1 39 539 8 LEU HG H 1.317 0.020 1 40 539 8 LEU HD1 H 0.790 0.020 2 41 539 8 LEU HD2 H 0.869 0.020 2 42 540 9 ASP H H 8.037 0.020 1 43 540 9 ASP HA H 4.433 0.020 1 44 540 9 ASP HB2 H 2.750 0.020 2 45 540 9 ASP HB3 H 2.779 0.020 2 46 541 10 ARG H H 8.127 0.020 1 47 541 10 ARG HA H 4.166 0.020 1 48 541 10 ARG HB2 H 1.638 0.020 2 49 541 10 ARG HB3 H 1.737 0.020 2 50 541 10 ARG HG2 H 1.362 0.020 2 51 541 10 ARG HG3 H 1.412 0.020 2 52 541 10 ARG HD2 H 3.100 0.020 2 53 541 10 ARG HD3 H 3.143 0.020 2 54 541 10 ARG HE H 7.309 0.020 1 55 542 11 TYR H H 8.032 0.020 1 56 542 11 TYR HA H 4.532 0.020 1 57 542 11 TYR HB2 H 3.043 0.020 2 58 542 11 TYR HB3 H 3.224 0.020 2 59 542 11 TYR HD1 H 7.069 0.020 1 60 542 11 TYR HE1 H 6.818 0.020 1 61 543 12 SER H H 8.329 0.020 1 62 543 12 SER HA H 4.163 0.020 1 63 543 12 SER HB2 H 3.926 0.020 2 64 543 12 SER HB3 H 4.005 0.020 2 65 544 13 GLU H H 8.265 0.020 1 66 544 13 GLU HA H 4.132 0.020 1 67 544 13 GLU HB2 H 2.033 0.020 2 68 544 13 GLU HB3 H 2.088 0.020 2 69 544 13 GLU HG2 H 2.200 0.020 2 70 544 13 GLU HG3 H 2.325 0.020 2 71 545 14 TYR H H 7.910 0.020 1 72 545 14 TYR HA H 4.414 0.020 1 73 545 14 TYR HB2 H 3.129 0.020 2 74 545 14 TYR HB3 H 3.200 0.020 2 75 545 14 TYR HD2 H 7.109 0.020 1 76 545 14 TYR HE2 H 6.800 0.020 1 77 546 15 GLY H H 8.464 0.020 1 78 546 15 GLY HA2 H 3.745 0.020 1 79 546 15 GLY HA3 H 3.745 0.020 1 80 547 16 ALA H H 8.457 0.020 1 81 547 16 ALA HA H 4.076 0.020 1 82 547 16 ALA HB H 1.597 0.020 1 83 548 17 ALA H H 7.873 0.020 1 84 548 17 ALA HA H 4.152 0.020 1 85 548 17 ALA HB H 1.535 0.020 1 86 549 18 VAL H H 7.678 0.020 1 87 549 18 VAL HA H 3.831 0.020 1 88 549 18 VAL HB H 2.091 0.020 1 89 549 18 VAL HG1 H 0.902 0.020 2 90 549 18 VAL HG2 H 0.946 0.020 2 91 550 19 LEU H H 7.737 0.020 1 92 550 19 LEU HA H 4.016 0.020 1 93 550 19 LEU HB3 H 1.439 0.020 1 94 550 19 LEU HG H 1.357 0.020 1 95 550 19 LEU HD1 H 0.715 0.020 2 96 550 19 LEU HD2 H 0.769 0.020 2 97 551 20 PHE H H 7.812 0.020 1 98 551 20 PHE HA H 4.728 0.020 1 99 551 20 PHE HB2 H 3.019 0.020 2 100 551 20 PHE HB3 H 3.380 0.020 2 stop_ save_