data_5922 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the HERG K+ channel S5-P extracellular linker ; _BMRB_accession_number 5922 _BMRB_flat_file_name bmr5922.str _Entry_type original _Submission_date 2003-08-27 _Accession_date 2003-08-28 _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 Torres A. M. . 2 Bansal P. S. . 3 Sunde M. . . 4 Clarke C. E. . 5 Bursill J. A. . 6 Smith D. J. . 7 Bauskin A. . . 8 Breit S. N. . 9 Campbell T. J. . 10 Alewood P. . . 11 Kuchel P. W. . 12 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" 216 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-11 update BMRB 'Updating non-standard residue' 2008-07-11 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2003-12-19 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the HERG K+ channel S5P extracellular linker: Role of an amphipathic alpha-helix in c-type inactivation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12902341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Torres A. M. . 2 Bansal P. S. . 3 Sunde M. . . 4 Clarke C. E. . 5 Bursill J. A. . 6 Smith D. J. . 7 Bauskin A. . . 8 Breit S. N. . 9 Campbell T. J. . 10 Alewood P. F. . 11 Kuchel P. W. . 12 Vandenberg J. I. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 42136 _Page_last 42148 _Year 2003 _Details . loop_ _Keyword 'two helices' 'amphiphatic helix' stop_ save_ ################################## # Molecular system description # ################################## save_system_HERG_S5-P _Saveframe_category molecular_system _Mol_system_name 'Potassium voltage-gated channel subfamily H member 2' _Abbreviation_common 'HERG S5-P' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Potassium voltage-gated channel subfamily H member 2' $HERG_S5-P stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function ion-channel stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_HERG_S5-P _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'HERG S5-P linker' _Abbreviation_common 'HERG S5-P' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; AIGNXEQPHXDSRIGWLHNL GDQIGKPYNSSGLGGPSIKD KY ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ILE 3 GLY 4 ASN 5 NLE 6 GLU 7 GLN 8 PRO 9 HIS 10 NLE 11 ASP 12 SER 13 ARG 14 ILE 15 GLY 16 TRP 17 LEU 18 HIS 19 ASN 20 LEU 21 GLY 22 ASP 23 GLN 24 ILE 25 GLY 26 LYS 27 PRO 28 TYR 29 ASN 30 SER 31 SER 32 GLY 33 LEU 34 GLY 35 GLY 36 PRO 37 SER 38 ILE 39 LYS 40 ASP 41 LYS 42 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2005-12-09 save_ ###################### # Polymer residues # ###################### save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HN2 HN2 H . 0 . ? HXT HXT H . 0 . ? N N N . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HERG_S5-P 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 _Details $HERG_S5-P 'chemical synthesis' . . . . . 'Met-5 and Met-10 replaced by norleucines' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelles _Details 'SDS micelles' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HERG_S5-P 1.4 mM . SDS 100 mM . D2O 10 % . H2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task processing stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.13 loop_ _Task 'data analysis' stop_ _Details 'Bartels, C., Xia, T., Billeter, M., Guntert, P., Wuthrich, K.' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Guntert, P., Mumenthaler, C., Wuthrich, K.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details ; Brunger, A. T., Adams, P.D., Clore, G.M., DeLano, W.L., Gros, P., Grosse-Kunstleve, R.W., Jiang, J.S., Kuszewski, J., Nilges, M., Pannu, N.S., Read, R.J., Rice, L.M., Simonson, T., Warren, G.L. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.3 0.2 n/a temperature 303 1 K 'ionic strength' 0 . M pressure 1 . atm 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Potassium voltage-gated channel subfamily H member 2' _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 ALA HA H 4.245 0.010 1 2 . 1 ALA HB H 1.574 0.010 1 3 . 2 ILE H H 8.390 0.010 1 4 . 2 ILE HA H 4.131 0.010 1 5 . 2 ILE HB H 1.910 0.010 1 6 . 2 ILE HG12 H 1.250 0.010 1 7 . 2 ILE HG13 H 1.572 0.010 1 8 . 2 ILE HG2 H 0.966 0.010 1 9 . 2 ILE HD1 H 0.920 0.010 1 10 . 3 GLY H H 8.277 0.010 1 11 . 3 GLY HA2 H 3.926 0.010 1 12 . 4 ASN H H 8.157 0.010 1 13 . 4 ASN HA H 4.760 0.010 1 14 . 4 ASN HB2 H 2.755 0.010 1 15 . 4 ASN HB3 H 2.903 0.010 1 16 . 4 ASN HD21 H 6.818 0.010 1 17 . 4 ASN HD22 H 7.531 0.010 1 18 . 5 NLE H H 7.974 0.010 1 19 . 5 NLE HA H 4.212 0.010 1 20 . 5 NLE HB2 H 1.410 0.010 1 21 . 5 NLE HB3 H 1.815 0.010 1 22 . 5 NLE HG2 H 1.342 0.010 1 23 . 5 NLE HD2 H 0.902 0.010 1 24 . 6 GLU H H 7.963 0.010 1 25 . 6 GLU HA H 4.392 0.010 1 26 . 6 GLU HB2 H 1.980 0.010 1 27 . 6 GLU HB3 H 2.125 0.010 1 28 . 6 GLU HG2 H 2.463 0.010 1 29 . 7 GLN H H 8.064 0.010 1 30 . 7 GLN HA H 4.451 0.010 1 31 . 7 GLN HB2 H 1.969 0.010 1 32 . 7 GLN HB3 H 2.034 0.010 1 33 . 7 GLN HG2 H 2.324 0.010 1 34 . 7 GLN HE21 H 6.716 0.010 1 35 . 7 GLN HE22 H 7.456 0.010 1 36 . 8 PRO HA H 4.464 0.010 1 37 . 8 PRO HB2 H 2.022 0.010 1 38 . 8 PRO HB3 H 2.284 0.010 1 39 . 8 PRO HG2 H 1.873 0.010 1 40 . 8 PRO HG3 H 1.965 0.010 1 41 . 8 PRO HD2 H 3.663 0.010 1 42 . 8 PRO HD3 H 3.780 0.010 1 43 . 9 HIS H H 8.376 0.010 1 44 . 9 HIS HA H 4.773 0.010 1 45 . 9 HIS HB2 H 3.244 0.010 1 46 . 9 HIS HB3 H 3.297 0.010 1 47 . 9 HIS HD2 H 7.369 0.010 1 48 . 9 HIS HE1 H 8.623 0.010 1 49 . 10 NLE H H 8.114 0.010 1 50 . 10 NLE HA H 4.168 0.010 1 51 . 10 NLE HB2 H 1.812 0.010 1 52 . 10 NLE HG2 H 1.339 0.010 1 53 . 10 NLE HD2 H 0.890 0.010 1 54 . 11 ASP H H 8.439 0.010 1 55 . 11 ASP HA H 4.591 0.010 1 56 . 11 ASP HB2 H 2.931 0.010 1 57 . 12 SER H H 8.076 0.010 1 58 . 12 SER HA H 4.446 0.010 1 59 . 12 SER HB2 H 3.945 0.010 1 60 . 13 ARG H H 8.105 0.010 1 61 . 13 ARG HA H 4.408 0.010 1 62 . 13 ARG HB2 H 1.926 0.010 1 63 . 13 ARG HG2 H 1.702 0.010 1 64 . 13 ARG HD2 H 3.074 0.010 1 65 . 13 ARG HD3 H 3.122 0.010 1 66 . 13 ARG HE H 7.125 0.010 1 67 . 14 ILE H H 7.763 0.010 1 68 . 14 ILE HA H 4.050 0.010 1 69 . 14 ILE HB H 1.894 0.010 1 70 . 14 ILE HG12 H 1.223 0.010 1 71 . 14 ILE HG13 H 1.493 0.010 1 72 . 14 ILE HG2 H 0.857 0.010 1 73 . 14 ILE HD1 H 0.811 0.010 1 74 . 15 GLY H H 8.341 0.010 1 75 . 15 GLY HA2 H 3.902 0.010 1 76 . 15 GLY HA3 H 4.040 0.010 1 77 . 16 TRP H H 7.770 0.010 1 78 . 16 TRP HA H 4.414 0.010 1 79 . 16 TRP HB2 H 3.381 0.010 1 80 . 16 TRP HB3 H 3.431 0.010 1 81 . 16 TRP HD1 H 7.376 0.010 1 82 . 16 TRP HE3 H 7.418 0.010 1 83 . 16 TRP HE1 H 9.963 0.010 1 84 . 16 TRP HZ3 H 6.958 0.010 1 85 . 16 TRP HZ2 H 7.410 0.010 1 86 . 16 TRP HH2 H 7.065 0.010 1 87 . 17 LEU H H 7.758 0.010 1 88 . 17 LEU HA H 3.904 0.010 1 89 . 17 LEU HB2 H 1.487 0.010 1 90 . 17 LEU HD1 H 0.812 0.010 1 91 . 17 LEU HD2 H 0.890 0.010 1 92 . 17 LEU HG H 1.584 0.010 1 93 . 18 HIS H H 8.038 0.010 1 94 . 18 HIS HA H 4.404 0.010 1 95 . 18 HIS HB2 H 3.289 0.010 1 96 . 18 HIS HB3 H 3.339 0.010 1 97 . 18 HIS HD2 H 7.353 0.010 1 98 . 18 HIS HE1 H 8.645 0.010 1 99 . 19 ASN H H 8.065 0.010 1 100 . 19 ASN HA H 4.570 0.010 1 101 . 19 ASN HB2 H 2.766 0.010 1 102 . 19 ASN HB3 H 2.882 0.010 1 103 . 19 ASN HD21 H 6.855 0.010 1 104 . 19 ASN HD22 H 7.458 0.010 1 105 . 20 LEU H H 7.812 0.010 1 106 . 20 LEU HA H 4.118 0.010 1 107 . 20 LEU HB2 H 1.653 0.010 1 108 . 20 LEU HG H 1.602 0.010 1 109 . 20 LEU HD1 H 0.840 0.010 1 110 . 21 GLY H H 8.349 0.010 1 111 . 21 GLY HA2 H 3.860 0.010 1 112 . 22 ASP H H 7.934 0.010 1 113 . 22 ASP HA H 4.609 0.010 1 114 . 22 ASP HB2 H 2.958 0.010 1 115 . 23 GLN H H 8.046 0.010 1 116 . 23 GLN HA H 4.329 0.010 1 117 . 23 GLN HB2 H 2.115 0.010 1 118 . 23 GLN HG2 H 2.409 0.010 1 119 . 23 GLN HE21 H 6.717 0.010 1 120 . 23 GLN HE22 H 7.310 0.010 1 121 . 24 ILE H H 7.679 0.010 1 122 . 24 ILE HA H 4.159 0.010 1 123 . 24 ILE HB H 1.968 0.010 1 124 . 24 ILE HG12 H 1.283 0.010 1 125 . 24 ILE HG13 H 1.592 0.010 1 126 . 24 ILE HG2 H 0.976 0.010 1 127 . 24 ILE HD1 H 0.887 0.010 1 128 . 25 GLY H H 8.015 0.010 1 129 . 25 GLY HA2 H 3.905 0.010 1 130 . 25 GLY HA3 H 3.943 0.010 1 131 . 26 LYS H H 7.832 0.010 1 132 . 26 LYS HA H 4.541 0.010 1 133 . 26 LYS HB2 H 1.717 0.010 1 134 . 26 LYS HB3 H 1.739 0.010 1 135 . 26 LYS HG2 H 1.442 0.010 1 136 . 26 LYS HG3 H 1.461 0.010 1 137 . 26 LYS HZ H 7.434 0.010 1 138 . 27 PRO HA H 4.438 0.010 1 139 . 27 PRO HB2 H 1.858 0.010 1 140 . 27 PRO HG3 H 1.963 0.010 1 141 . 27 PRO HD2 H 3.632 0.010 1 142 . 27 PRO HD3 H 3.782 0.010 1 143 . 28 TYR H H 7.832 0.010 1 144 . 28 TYR HA H 4.531 0.010 1 145 . 28 TYR HB2 H 3.019 0.010 1 146 . 28 TYR HD1 H 7.078 0.010 1 147 . 28 TYR HE1 H 6.813 0.010 1 148 . 29 ASN H H 8.121 0.010 1 149 . 29 ASN HA H 4.697 0.010 1 150 . 29 ASN HB2 H 2.717 0.010 1 151 . 29 ASN HB3 H 2.841 0.010 1 152 . 29 ASN HD21 H 6.851 0.010 1 153 . 29 ASN HD22 H 7.540 0.010 1 154 . 30 SER H H 8.123 0.010 1 155 . 30 SER HA H 4.407 0.010 1 156 . 30 SER HB2 H 3.874 0.010 1 157 . 30 SER HB3 H 3.999 0.010 1 158 . 31 SER H H 8.268 0.010 1 159 . 31 SER HA H 4.444 0.010 1 160 . 31 SER HB2 H 3.950 0.010 1 161 . 32 GLY H H 8.202 0.010 1 162 . 32 GLY HA2 H 3.951 0.010 1 163 . 32 GLY HA3 H 4.027 0.010 1 164 . 33 LEU H H 8.003 0.010 1 165 . 33 LEU HA H 4.358 0.010 1 166 . 33 LEU HB2 H 1.637 0.010 1 167 . 33 LEU HD1 H 0.892 0.010 1 168 . 33 LEU HD2 H 0.941 0.010 1 169 . 33 LEU HG H 1.599 0.010 1 170 . 34 GLY H H 8.195 0.010 1 171 . 34 GLY HA2 H 3.978 0.010 1 172 . 35 GLY H H 8.062 0.010 1 173 . 35 GLY HA2 H 4.092 0.010 1 174 . 36 PRO HA H 4.461 0.010 1 175 . 36 PRO HB2 H 2.316 0.010 1 176 . 36 PRO HG2 H 1.962 0.010 1 177 . 36 PRO HG3 H 2.039 0.010 1 178 . 36 PRO HD2 H 3.645 0.010 1 179 . 36 PRO HD3 H 3.688 0.010 1 180 . 37 SER H H 8.167 0.010 1 181 . 37 SER HA H 4.476 0.010 1 182 . 37 SER HB2 H 3.915 0.010 1 183 . 37 SER HB3 H 3.973 0.010 1 184 . 38 ILE H H 8.078 0.010 1 185 . 38 ILE HA H 4.040 0.010 1 186 . 38 ILE HB H 2.028 0.010 1 187 . 38 ILE HG12 H 1.311 0.010 1 188 . 38 ILE HG13 H 1.629 0.010 1 189 . 38 ILE HG2 H 1.005 0.010 1 190 . 38 ILE HD1 H 0.948 0.010 1 191 . 39 LYS H H 8.014 0.010 1 192 . 39 LYS HA H 4.090 0.010 1 193 . 39 LYS HB2 H 1.799 0.010 1 194 . 39 LYS HB3 H 1.853 0.010 1 195 . 39 LYS HD2 H 1.719 0.010 1 196 . 39 LYS HG2 H 1.452 0.010 1 197 . 39 LYS HE2 H 3.010 0.010 1 198 . 39 LYS HZ H 7.433 0.010 1 199 . 40 ASP H H 7.884 0.010 1 200 . 40 ASP HA H 4.618 0.010 1 201 . 40 ASP HB2 H 2.932 0.010 1 202 . 41 LYS H H 7.758 0.010 1 203 . 41 LYS HA H 4.165 0.010 1 204 . 41 LYS HB2 H 1.606 0.010 1 205 . 41 LYS HB3 H 1.700 0.010 1 206 . 41 LYS HG2 H 1.117 0.010 1 207 . 41 LYS HG3 H 1.263 0.010 1 208 . 41 LYS HD2 H 1.621 0.010 1 209 . 41 LYS HE2 H 2.954 0.010 1 210 . 41 LYS HZ H 7.413 0.010 1 211 . 42 TYR H H 7.669 0.010 1 212 . 42 TYR HA H 4.681 0.010 1 213 . 42 TYR HB2 H 2.844 0.010 1 214 . 42 TYR HB3 H 3.159 0.010 1 215 . 42 TYR HD1 H 7.120 0.010 1 216 . 42 TYR HE1 H 6.787 0.010 1 stop_ save_