data_25939 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of K2 lobe of double-knot toxin ; _BMRB_accession_number 25939 _BMRB_flat_file_name bmr25939.str _Entry_type original _Submission_date 2016-01-04 _Accession_date 2016-01-04 _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 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" 180 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 'K2 lobe of double-knot toxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $K2 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_K2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common K2 _Molecular_mass 3686.297 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; NCAKEGEVCGWGSKCCHGLD CPLAFIPYCEKYR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASN 2 2 CYS 3 3 ALA 4 4 LYS 5 5 GLU 6 6 GLY 7 7 GLU 8 8 VAL 9 9 CYS 10 10 GLY 11 11 TRP 12 12 GLY 13 13 SER 14 14 LYS 15 15 CYS 16 16 CYS 17 17 HIS 18 18 GLY 19 19 LEU 20 20 ASP 21 21 CYS 22 22 PRO 23 23 LEU 24 24 ALA 25 25 PHE 26 26 ILE 27 27 PRO 28 28 TYR 29 29 CYS 30 30 GLU 31 31 LYS 32 32 TYR 33 33 ARG 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 $K2 '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 $K2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_K2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $K2 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ 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_ 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_CYANA _Saveframe_category software _Name CYANA _Version . 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_ ######################### # 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_K2 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_K2 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_K2 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 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_K2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 ASN HA H 4.459 0.020 1 2 1 1 ASN HB2 H 2.905 0.020 1 3 1 1 ASN HB3 H 3.032 0.020 1 4 1 1 ASN HD21 H 7.758 0.020 1 5 1 1 ASN HD22 H 7.078 0.020 1 6 2 2 CYS H H 8.573 0.020 1 7 2 2 CYS HA H 4.909 0.020 1 8 2 2 CYS HB2 H 3.040 0.020 1 9 2 2 CYS HB3 H 3.164 0.020 1 10 3 3 ALA H H 8.993 0.020 1 11 3 3 ALA HA H 4.449 0.020 1 12 3 3 ALA HB H 1.267 0.020 1 13 4 4 LYS H H 8.210 0.020 1 14 4 4 LYS HA H 4.082 0.020 1 15 4 4 LYS HB2 H 1.496 0.020 1 16 4 4 LYS HB3 H 1.414 0.020 1 17 4 4 LYS HG2 H 1.9544 0.020 2 18 4 4 LYS HG3 H 1.954 0.020 2 19 4 4 LYS HD2 H 1.576 0.020 2 20 4 4 LYS HD3 H 1.576 0.020 2 21 4 4 LYS HE2 H 3.051 0.020 2 22 4 4 LYS HE3 H 3.051 0.020 2 23 5 5 GLU H H 8.369 0.020 1 24 5 5 GLU HA H 3.512 0.020 1 25 5 5 GLU HB2 H 1.910 0.020 2 26 5 5 GLU HB3 H 1.910 0.020 2 27 5 5 GLU HG2 H 2.197 0.020 1 28 5 5 GLU HG3 H 2.315 0.020 1 29 6 6 GLY H H 9.070 0.020 1 30 6 6 GLY HA2 H 3.574 0.020 1 31 6 6 GLY HA3 H 4.226 0.020 1 32 7 7 GLU H H 8.145 0.020 1 33 7 7 GLU HA H 4.651 0.020 1 34 7 7 GLU HB2 H 2.065 0.020 2 35 7 7 GLU HB3 H 2.065 0.020 2 36 7 7 GLU HG2 H 2.172 0.020 1 37 7 7 GLU HG3 H 2.311 0.020 1 38 8 8 VAL H H 8.298 0.020 1 39 8 8 VAL HA H 4.289 0.020 1 40 8 8 VAL HB H 1.915 0.020 1 41 8 8 VAL HG1 H 0.914 0.020 2 42 8 8 VAL HG2 H 0.875 0.020 2 43 9 9 CYS H H 7.986 0.020 1 44 9 9 CYS HA H 5.126 0.020 1 45 9 9 CYS HB2 H 3.302 0.020 1 46 9 9 CYS HB3 H 3.364 0.020 1 47 10 10 GLY H H 7.985 0.020 1 48 10 10 GLY HA2 H 3.790 0.020 1 49 10 10 GLY HA3 H 4.077 0.020 1 50 11 11 TRP H H 8.606 0.020 1 51 11 11 TRP HA H 4.359 0.020 1 52 11 11 TRP HB2 H 3.230 0.020 1 53 11 11 TRP HB3 H 3.310 0.020 1 54 11 11 TRP HD1 H 7.260 0.020 1 55 11 11 TRP HE1 H 10.130 0.020 1 56 11 11 TRP HE3 H 7.554 0.020 1 57 11 11 TRP HZ2 H 7.421 0.020 1 58 11 11 TRP HZ3 H 7.146 0.020 1 59 11 11 TRP HH2 H 7.243 0.020 1 60 12 12 GLY H H 8.415 0.020 1 61 12 12 GLY HA2 H 3.713 0.020 1 62 12 12 GLY HA3 H 3.940 0.020 1 63 13 13 SER H H 7.700 0.020 1 64 13 13 SER HA H 4.659 0.020 1 65 13 13 SER HB2 H 3.657 0.020 1 66 13 13 SER HB3 H 3.779 0.020 1 67 14 14 LYS H H 8.553 0.020 1 68 14 14 LYS HA H 4.556 0.020 1 69 14 14 LYS HB2 H 1.721 0.020 1 70 14 14 LYS HB3 H 1.860 0.020 1 71 14 14 LYS HG2 H 1.470 0.020 2 72 14 14 LYS HG3 H 1.470 0.020 2 73 15 15 CYS H H 9.151 0.020 1 74 15 15 CYS HA H 5.110 0.020 1 75 15 15 CYS HB2 H 2.510 0.020 1 76 15 15 CYS HB3 H 3.170 0.020 1 77 16 16 CYS H H 9.560 0.020 1 78 16 16 CYS HA H 4.536 0.020 1 79 16 16 CYS HB2 H 2.578 0.020 1 80 16 16 CYS HB3 H 3.421 0.020 1 81 17 17 HIS H H 8.575 0.020 1 82 17 17 HIS HA H 4.361 0.020 1 83 17 17 HIS HB2 H 3.150 0.020 1 84 17 17 HIS HB3 H 3.304 0.020 1 85 17 17 HIS HD2 H 7.690 0.020 1 86 17 17 HIS HE1 H 7.381 0.020 1 87 18 18 GLY H H 8.731 0.020 1 88 18 18 GLY HA2 H 3.514 0.020 1 89 18 18 GLY HA3 H 4.218 0.020 1 90 19 19 LEU H H 7.693 0.020 1 91 19 19 LEU HA H 5.064 0.020 1 92 19 19 LEU HB2 H 1.249 0.020 1 93 19 19 LEU HB3 H 2.124 0.020 1 94 19 19 LEU HG H 1.370 0.020 1 95 19 19 LEU HD1 H 0.848 0.020 2 96 19 19 LEU HD2 H 0.675 0.020 2 97 20 20 ASP H H 9.411 0.020 1 98 20 20 ASP HA H 4.874 0.020 1 99 20 20 ASP HB2 H 2.499 0.020 2 100 20 20 ASP HB3 H 2.499 0.020 2 101 21 21 CYS H H 8.705 0.020 1 102 21 21 CYS HA H 5.292 0.020 1 103 21 21 CYS HB2 H 3.098 0.020 1 104 21 21 CYS HB3 H 3.242 0.020 1 105 22 22 PRO HA H 4.440 0.020 1 106 22 22 PRO HB2 H 2.226 0.020 2 107 22 22 PRO HB3 H 2.226 0.020 2 108 22 22 PRO HG2 H 1.937 0.020 1 109 22 22 PRO HG3 H 2.053 0.020 1 110 22 22 PRO HD2 H 4.012 0.020 1 111 22 22 PRO HD3 H 3.595 0.020 1 112 23 23 LEU H H 8.152 0.020 1 113 23 23 LEU HA H 4.275 0.020 1 114 23 23 LEU HB2 H 1.575 0.020 2 115 23 23 LEU HB3 H 1.575 0.020 2 116 23 23 LEU HG H 1.575 0.020 1 117 23 23 LEU HD1 H 0.846 0.020 2 118 23 23 LEU HD2 H 0.904 0.020 2 119 24 24 ALA H H 7.469 0.020 1 120 24 24 ALA HA H 4.388 0.020 1 121 24 24 ALA HB H 1.199 0.020 1 122 25 25 PHE H H 8.430 0.020 1 123 25 25 PHE HA H 4.390 0.020 1 124 25 25 PHE HB2 H 3.100 0.020 1 125 25 25 PHE HB3 H 3.221 0.020 1 126 25 25 PHE HD1 H 7.355 0.020 3 127 25 25 PHE HD2 H 7.355 0.020 3 128 25 25 PHE HE1 H 7.413 0.020 3 129 25 25 PHE HE2 H 7.413 0.020 3 130 26 26 ILE H H 7.795 0.020 1 131 26 26 ILE HA H 4.287 0.020 1 132 26 26 ILE HB H 1.760 0.020 1 133 26 26 ILE HG12 H 1.360 0.020 2 134 26 26 ILE HG13 H 1.360 0.020 2 135 26 26 ILE HG2 H 0.848 0.020 1 136 26 26 ILE HD1 H 0.603 0.020 1 137 27 27 PRO HA H 4.339 0.020 1 138 27 27 PRO HB2 H 1.150 0.020 2 139 27 27 PRO HB3 H 1.150 0.020 2 140 27 27 PRO HG2 H 1.910 0.020 1 141 27 27 PRO HG3 H 2.070 0.020 1 142 27 27 PRO HD2 H 3.610 0.020 1 143 27 27 PRO HD3 H 3.543 0.020 1 144 28 28 TYR H H 7.360 0.020 1 145 28 28 TYR HA H 5.060 0.020 1 146 28 28 TYR HB2 H 2.465 0.020 1 147 28 28 TYR HB3 H 2.636 0.020 1 148 28 28 TYR HD1 H 6.904 0.020 3 149 28 28 TYR HD2 H 6.904 0.020 3 150 28 28 TYR HE1 H 6.702 0.020 3 151 28 28 TYR HE2 H 6.702 0.020 3 152 29 29 CYS H H 8.706 0.020 1 153 29 29 CYS HA H 4.761 0.020 1 154 29 29 CYS HB2 H 2.658 0.020 1 155 29 29 CYS HB3 H 3.304 0.020 1 156 30 30 GLU H H 9.310 0.020 1 157 30 30 GLU HA H 5.044 0.020 1 158 30 30 GLU HB2 H 2.039 0.020 1 159 30 30 GLU HB3 H 2.127 0.020 1 160 30 30 GLU HG2 H 2.502 0.020 1 161 30 30 GLU HG3 H 2.556 0.020 1 162 31 31 LYS H H 8.862 0.020 1 163 31 31 LYS HA H 4.288 0.020 1 164 31 31 LYS HB2 H 1.674 0.020 1 165 31 31 LYS HB3 H 1.774 0.020 1 166 31 31 LYS HG2 H 1.340 0.020 1 167 31 31 LYS HG3 H 1.450 0.020 1 168 32 32 TYR H H 8.231 0.020 1 169 32 32 TYR HA H 4.534 0.020 1 170 32 32 TYR HB2 H 2.821 0.020 1 171 32 32 TYR HB3 H 2.886 0.020 1 172 32 32 TYR HD1 H 7.010 0.020 3 173 32 32 TYR HD2 H 7.010 0.020 3 174 32 32 TYR HE1 H 6.690 0.020 3 175 32 32 TYR HE2 H 6.690 0.020 3 176 33 33 ARG H H 8.355 0.020 1 177 33 33 ARG HA H 4.156 0.020 1 178 33 33 ARG HB2 H 1.533 0.020 1 179 33 33 ARG HB3 H 1.608 0.020 1 180 33 33 ARG HG2 H 1.767 0.020 1 stop_ save_