data_25922 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of K1 lobe of double-knot toxin ; _BMRB_accession_number 25922 _BMRB_flat_file_name bmr25922.str _Entry_type original _Submission_date 2015-12-16 _Accession_date 2015-12-16 _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 Bae Chanhyung . . 2 Anselmi Claudio . . 3 Kalia Jeet . . 4 Jara-Oseguera Andres . . 5 Schwieters Charles D. . 6 Krepkiy Dmitriy . . 7 Lee 'Chul Won' . . 8 Kim Eun-Hee . . 9 Kim 'Jae Il' . . 10 Faraldo-Gomez Jose D. . 11 Swartz Kenton J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 238 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-29 original BMRB . stop_ _Original_release_date 2016-02-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insights into the mechanism of activation of the TRPV1 channel by a membrane-bound tarantula toxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26880553 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bae Chanhyung . . 2 Anselmi Claudio . . 3 Kalia Jeet . . 4 Jara-Oseguera Andres . . 5 Schwieters Charles D. . 6 Krepkiy Dmitriy . . 7 Lee 'Chul Won' . . 8 Kim Eun-Hee . . 9 Kim 'Jae Il' . . 10 Faraldo-Gomez Jose D. . 11 Swartz Kenton J. . stop_ _Journal_abbreviation eLife _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e11273 _Page_last e11273 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name K1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label K1 $K1 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_K1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K1 _Molecular_mass 4884.734 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; DCAKEGEVCSWGKKCCDLDN FYCPMEFIPHCKKYKPYVPV TT ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 ALA 4 LYS 5 GLU 6 GLY 7 GLU 8 VAL 9 CYS 10 SER 11 TRP 12 GLY 13 LYS 14 LYS 15 CYS 16 CYS 17 ASP 18 LEU 19 ASP 20 ASN 21 PHE 22 TYR 23 CYS 24 PRO 25 MET 26 GLU 27 PHE 28 ILE 29 PRO 30 HIS 31 CYS 32 LYS 33 LYS 34 TYR 35 LYS 36 PRO 37 TYR 38 VAL 39 PRO 40 VAL 41 THR 42 THR 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 $K1 'Chinese earth tiger' 29017 Eukaryota Metazoa Haplopelma schmidti 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 $K1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_K1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $K1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_K1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_K1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_K1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 . pH pressure 1 . atm temperature 298 . 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 TSP 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 DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_K1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name K1 _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 ASP HA H 4.350 0.020 1 2 1 1 ASP HB2 H 2.812 0.020 2 3 1 1 ASP HB3 H 2.812 0.020 2 4 2 2 CYS H H 8.589 0.020 1 5 2 2 CYS HA H 5.020 0.020 1 6 2 2 CYS HB2 H 3.038 0.020 1 7 2 2 CYS HB3 H 3.216 0.020 1 8 3 3 ALA H H 9.173 0.020 1 9 3 3 ALA HA H 4.503 0.020 1 10 3 3 ALA HB H 1.184 0.020 1 11 4 4 LYS H H 8.698 0.020 1 12 4 4 LYS HA H 3.898 0.020 1 13 4 4 LYS HB2 H 1.400 0.020 1 14 4 4 LYS HB3 H 1.304 0.020 1 15 4 4 LYS HG2 H 1.850 0.020 2 16 4 4 LYS HG3 H 1.850 0.020 2 17 4 4 LYS HD2 H 1.479 0.020 2 18 4 4 LYS HD3 H 1.479 0.020 2 19 4 4 LYS HE2 H 2.987 0.020 2 20 4 4 LYS HE3 H 2.987 0.020 2 21 5 5 GLU H H 7.707 0.020 1 22 5 5 GLU HA H 3.260 0.020 1 23 5 5 GLU HB2 H 1.622 0.020 1 24 5 5 GLU HB3 H 1.760 0.020 1 25 5 5 GLU HG2 H 2.230 0.020 2 26 5 5 GLU HG3 H 2.306 0.020 2 27 6 6 GLY H H 8.831 0.020 1 28 6 6 GLY HA2 H 3.625 0.020 1 29 6 6 GLY HA3 H 4.298 0.020 1 30 7 7 GLU H H 8.207 0.020 1 31 7 7 GLU HA H 4.570 0.020 1 32 7 7 GLU HB2 H 2.027 0.020 2 33 7 7 GLU HB3 H 2.027 0.020 2 34 7 7 GLU HG2 H 2.226 0.020 2 35 7 7 GLU HG3 H 2.226 0.020 2 36 8 8 VAL H H 8.256 0.020 1 37 8 8 VAL HA H 4.272 0.020 1 38 8 8 VAL HB H 1.781 0.020 1 39 8 8 VAL HG1 H 0.812 0.020 2 40 8 8 VAL HG2 H 0.743 0.020 2 41 9 9 CYS H H 7.738 0.020 1 42 9 9 CYS HA H 5.133 0.020 1 43 9 9 CYS HB2 H 3.198 0.020 1 44 9 9 CYS HB3 H 3.405 0.020 1 45 10 10 SER H H 8.384 0.020 1 46 10 10 SER HA H 4.584 0.020 1 47 10 10 SER HB2 H 3.823 0.020 1 48 10 10 SER HB3 H 3.972 0.020 1 49 11 11 TRP H H 8.700 0.020 1 50 11 11 TRP HA H 4.369 0.020 1 51 11 11 TRP HB2 H 3.286 0.020 1 52 11 11 TRP HB3 H 3.361 0.020 1 53 11 11 TRP HD1 H 7.294 0.020 1 54 11 11 TRP HE1 H 10.146 0.020 1 55 11 11 TRP HE3 H 7.590 0.020 1 56 11 11 TRP HZ2 H 7.499 0.020 1 57 11 11 TRP HZ3 H 7.182 0.020 1 58 11 11 TRP HH2 H 7.266 0.020 1 59 12 12 GLY H H 8.032 0.020 1 60 12 12 GLY HA2 H 3.592 0.020 1 61 12 12 GLY HA3 H 3.887 0.020 1 62 13 13 LYS H H 7.461 0.020 1 63 13 13 LYS HA H 4.382 0.020 1 64 13 13 LYS HB2 H 1.408 0.020 2 65 13 13 LYS HB3 H 1.808 0.020 2 66 13 13 LYS HG2 H 1.200 0.020 2 67 13 13 LYS HG3 H 1.200 0.020 2 68 13 13 LYS HD2 H 1.560 0.020 2 69 13 13 LYS HD3 H 1.560 0.020 2 70 14 14 LYS H H 8.261 0.020 1 71 14 14 LYS HA H 4.362 0.020 1 72 14 14 LYS HB2 H 1.660 0.020 1 73 14 14 LYS HB3 H 1.960 0.020 1 74 14 14 LYS HG2 H 1.490 0.020 2 75 14 14 LYS HG3 H 1.490 0.020 2 76 15 15 CYS H H 8.890 0.020 1 77 15 15 CYS HA H 4.880 0.020 1 78 15 15 CYS HB2 H 2.448 0.020 1 79 15 15 CYS HB3 H 3.134 0.020 1 80 16 16 CYS H H 9.363 0.020 1 81 16 16 CYS HA H 4.398 0.020 1 82 16 16 CYS HB2 H 2.395 0.020 1 83 16 16 CYS HB3 H 3.182 0.020 1 84 17 17 ASP H H 8.622 0.020 1 85 17 17 ASP HA H 4.564 0.020 1 86 17 17 ASP HB2 H 2.688 0.020 1 87 17 17 ASP HB3 H 3.454 0.020 1 88 18 18 LEU H H 8.602 0.020 1 89 18 18 LEU HA H 4.896 0.020 1 90 18 18 LEU HB2 H 1.811 0.020 2 91 18 18 LEU HB3 H 1.811 0.020 2 92 18 18 LEU HG H 1.934 0.020 1 93 18 18 LEU HD1 H 1.035 0.020 2 94 18 18 LEU HD2 H 1.035 0.020 2 95 19 19 ASP H H 8.392 0.020 1 96 19 19 ASP HA H 4.621 0.020 1 97 19 19 ASP HB2 H 2.834 0.020 2 98 19 19 ASP HB3 H 2.834 0.020 2 99 20 20 ASN H H 8.092 0.020 1 100 20 20 ASN HA H 4.882 0.020 1 101 20 20 ASN HB2 H 2.265 0.020 1 102 20 20 ASN HB3 H 2.502 0.020 1 103 20 20 ASN HD21 H 6.995 0.020 1 104 20 20 ASN HD22 H 8.252 0.020 1 105 21 21 PHE H H 8.408 0.020 1 106 21 21 PHE HA H 5.431 0.020 1 107 21 21 PHE HB2 H 2.711 0.020 1 108 21 21 PHE HB3 H 3.091 0.020 1 109 21 21 PHE HD1 H 7.280 0.020 3 110 21 21 PHE HD2 H 7.280 0.020 3 111 21 21 PHE HE1 H 7.332 0.020 3 112 21 21 PHE HE2 H 7.332 0.020 3 113 22 22 TYR H H 9.268 0.020 1 114 22 22 TYR HA H 4.843 0.020 1 115 22 22 TYR HB2 H 2.706 0.020 1 116 22 22 TYR HB3 H 2.809 0.020 1 117 22 22 TYR HD1 H 6.486 0.020 3 118 22 22 TYR HD2 H 6.486 0.020 3 119 22 22 TYR HE1 H 6.515 0.020 3 120 22 22 TYR HE2 H 6.515 0.020 3 121 23 23 CYS H H 8.790 0.020 1 122 23 23 CYS HA H 5.071 0.020 1 123 23 23 CYS HB2 H 3.095 0.020 1 124 23 23 CYS HB3 H 3.199 0.020 1 125 24 24 PRO HA H 4.520 0.020 1 126 24 24 PRO HB2 H 2.200 0.020 2 127 24 24 PRO HB3 H 2.201 0.020 2 128 24 24 PRO HG2 H 1.790 0.020 1 129 24 24 PRO HG3 H 1.890 0.020 1 130 24 24 PRO HD2 H 3.782 0.020 1 131 24 24 PRO HD3 H 3.403 0.020 1 132 25 25 MET H H 8.540 0.020 1 133 25 25 MET HA H 4.534 0.020 1 134 25 25 MET HB2 H 2.015 0.020 1 135 25 25 MET HB3 H 2.129 0.020 1 136 25 25 MET HG2 H 2.564 0.020 1 137 25 25 MET HG3 H 2.688 0.020 1 138 26 26 GLU H H 7.298 0.020 1 139 26 26 GLU HA H 4.552 0.020 1 140 26 26 GLU HB2 H 1.575 0.020 2 141 26 26 GLU HB3 H 1.575 0.020 2 142 26 26 GLU HG2 H 2.160 0.020 1 143 26 26 GLU HG3 H 2.270 0.020 1 144 27 27 PHE H H 8.495 0.020 1 145 27 27 PHE HA H 4.385 0.020 1 146 27 27 PHE HB2 H 3.071 0.020 1 147 27 27 PHE HB3 H 3.217 0.020 1 148 27 27 PHE HD1 H 7.310 0.020 3 149 27 27 PHE HD2 H 7.310 0.020 3 150 27 27 PHE HE1 H 7.390 0.020 3 151 27 27 PHE HE2 H 7.390 0.020 3 152 27 27 PHE HZ H 6.940 0.020 1 153 28 28 ILE H H 8.183 0.020 1 154 28 28 ILE HA H 4.192 0.020 1 155 28 28 ILE HB H 1.893 0.020 1 156 28 28 ILE HG12 H 1.230 0.020 2 157 28 28 ILE HG13 H 1.230 0.020 2 158 28 28 ILE HG2 H 0.808 0.020 1 159 28 28 ILE HD1 H 0.677 0.020 1 160 29 29 PRO HA H 4.455 0.020 1 161 29 29 PRO HB2 H 2.200 0.020 2 162 29 29 PRO HB3 H 2.200 0.020 2 163 29 29 PRO HG2 H 1.770 0.020 1 164 29 29 PRO HG3 H 2.300 0.020 1 165 29 29 PRO HD2 H 3.654 0.020 2 166 29 29 PRO HD3 H 3.654 0.020 2 167 30 30 HIS H H 7.246 0.020 1 168 30 30 HIS HA H 5.146 0.020 1 169 30 30 HIS HB2 H 2.500 0.020 1 170 30 30 HIS HB3 H 2.835 0.020 1 171 30 30 HIS HD2 H 7.167 0.020 1 172 30 30 HIS HE1 H 8.509 0.020 1 173 31 31 CYS H H 8.200 0.020 1 174 31 31 CYS HA H 4.510 0.020 1 175 31 31 CYS HB2 H 2.680 0.020 1 176 31 31 CYS HB3 H 3.080 0.020 1 177 32 32 LYS H H 9.034 0.020 1 178 32 32 LYS HA H 4.869 0.020 1 179 32 32 LYS HB2 H 1.380 0.020 1 180 32 32 LYS HB3 H 1.570 0.020 1 181 32 32 LYS HG2 H 1.504 0.020 1 182 32 32 LYS HG3 H 1.674 0.020 1 183 33 33 LYS H H 8.777 0.020 1 184 33 33 LYS HA H 4.316 0.020 1 185 33 33 LYS HB2 H 1.708 0.020 2 186 33 33 LYS HB3 H 1.708 0.020 2 187 33 33 LYS HG2 H 1.083 0.020 2 188 33 33 LYS HG3 H 1.083 0.020 2 189 33 33 LYS HE2 H 2.940 0.020 2 190 33 33 LYS HE3 H 2.940 0.020 2 191 34 34 TYR H H 8.077 0.020 1 192 34 34 TYR HA H 4.529 0.020 1 193 34 34 TYR HB2 H 2.733 0.020 1 194 34 34 TYR HB3 H 2.896 0.020 1 195 34 34 TYR HD1 H 6.785 0.020 3 196 34 34 TYR HD2 H 6.785 0.020 3 197 34 34 TYR HE1 H 6.550 0.020 3 198 34 34 TYR HE2 H 6.550 0.020 3 199 35 35 LYS H H 8.156 0.020 1 200 35 35 LYS HA H 4.603 0.020 1 201 35 35 LYS HB2 H 1.620 0.020 1 202 35 35 LYS HB3 H 1.730 0.020 1 203 35 35 LYS HG2 H 1.340 0.020 2 204 35 35 LYS HG3 H 1.380 0.020 2 205 35 35 LYS HE2 H 2.989 0.020 2 206 35 35 LYS HE3 H 2.989 0.020 2 207 36 36 PRO HA H 4.314 0.020 1 208 36 36 PRO HB2 H 2.220 0.020 2 209 36 36 PRO HB3 H 2.220 0.020 2 210 36 36 PRO HG2 H 1.930 0.020 2 211 36 36 PRO HG3 H 1.930 0.020 2 212 36 36 PRO HD2 H 3.589 0.020 2 213 36 36 PRO HD3 H 3.589 0.020 2 214 37 37 TYR H H 8.287 0.020 1 215 37 37 TYR HA H 4.501 0.020 1 216 37 37 TYR HB2 H 2.886 0.020 1 217 37 37 TYR HB3 H 3.050 0.020 1 218 37 37 TYR HD1 H 7.081 0.020 3 219 37 37 TYR HD2 H 7.081 0.020 3 220 37 37 TYR HE1 H 6.800 0.020 3 221 37 37 TYR HE2 H 6.800 0.020 3 222 38 38 VAL H H 7.789 0.020 1 223 38 38 VAL HA H 4.298 0.020 1 224 38 38 VAL HB H 1.915 0.020 1 225 38 38 VAL HG1 H 0.839 0.020 2 226 38 38 VAL HG2 H 0.839 0.020 2 227 39 39 PRO HA H 4.310 0.020 1 228 40 40 VAL H H 8.174 0.020 1 229 40 40 VAL HA H 4.151 0.020 1 230 40 40 VAL HB H 2.085 0.020 1 231 40 40 VAL HG1 H 0.970 0.020 2 232 40 40 VAL HG2 H 0.970 0.020 2 233 41 41 THR H H 8.286 0.020 1 234 41 41 THR HA H 4.469 0.020 1 235 41 41 THR HB H 4.250 0.020 1 236 41 41 THR HG2 H 1.201 0.020 1 237 42 42 THR H H 8.026 0.020 1 238 42 42 THR HA H 4.312 0.020 1 stop_ save_