data_7273 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Jingzhaotoxin-III, a novel toxin inhibiting both Nav and Kv channels ; _BMRB_accession_number 7273 _BMRB_flat_file_name bmr7273.str _Entry_type original _Submission_date 2006-08-24 _Accession_date 2006-09-07 _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 Liao Z. . . 2 Peng K. . . 3 Liang S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 210 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-09-24 original BMRB . stop_ _Original_release_date 2006-09-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Jingzhaotoxin-III, a peptide toxin inhibiting both Nav1.5 and Kv2.1 channels ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17481690 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Liao Z. . . 2 Peng K. . . 3 Liang S. . . stop_ _Journal_abbreviation Toxicon _Journal_volume 50 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 135 _Page_last 143 _Year 2007 _Details . loop_ _Keyword Jingzhaotoxin-III 'Kv2.1 channel' 'Nav channel' 'cardiac myocytes' 'solution structure' stop_ save_ ################################## # Molecular system description # ################################## save_system_Jingzhaotoxin-3 _Saveframe_category molecular_system _Mol_system_name Jingzhaotoxin-3 _Abbreviation_common Jingzhaotoxin-3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Jingzhaotoxin-3 $Jingzhaotoxin-3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Jingzhaotoxin-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Jingzhaotoxin-3 _Abbreviation_common Jingzhaotoxin-3 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; DGECGGFWWKCGRGKPPCCK GYACSKTWGWCAVEAP ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLY 3 GLU 4 CYS 5 GLY 6 GLY 7 PHE 8 TRP 9 TRP 10 LYS 11 CYS 12 GLY 13 ARG 14 GLY 15 LYS 16 PRO 17 PRO 18 CYS 19 CYS 20 LYS 21 GLY 22 TYR 23 ALA 24 CYS 25 SER 26 LYS 27 THR 28 TRP 29 GLY 30 TRP 31 CYS 32 ALA 33 VAL 34 GLU 35 ALA 36 PRO 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 $Jingzhaotoxin-3 'Chinese spider' 278060 Eukaryota Metazoa Chilobrachys 'Chilobrachys jingzhao' 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 $Jingzhaotoxin-3 'purified from the natural source' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Jingzhaotoxin-3 6 mM . 'deuterium sodium acetate buffer' 20 mM . NaN3 0.002 % . EDTA 0.01 mM . 'Sodium 3-(trimethylsilyl) propionate-2,2,3,3-d4' 0.2 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 'NIH 2.9.6' loop_ _Task refinement stop_ _Details 'Brunger A. T. etall' save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98.0 loop_ _Task 'data analysis' stop_ _Details 'Biosym Technologies' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 4.0 . n/a pressure 1 . atm temperature 303 . K 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 DSS H 1 'methyl protons' ppm 0.00 internal direct spherical internal parallel 1.0 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_ _Experiment_label DQF-COSY '2D TOCSY' '2D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Jingzhaotoxin-3 _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 ASP HA H 4.023 0.01 . 2 . 2 GLY H H 8.413 0.01 . 3 . 2 GLY HA2 H 3.976 0.01 . 4 . 2 GLY HA3 H 3.532 0.01 . 5 . 3 GLU H H 8.372 0.01 . 6 . 3 GLU HA H 4.367 0.01 . 7 . 3 GLU HB2 H 2.112 0.01 . 8 . 3 GLU HB3 H 2.019 0.01 . 9 . 3 GLU HG2 H 2.475 0.01 . 10 . 3 GLU HG3 H 2.475 0.01 . 11 . 4 CYS H H 7.976 0.01 . 12 . 4 CYS HA H 4.923 0.01 . 13 . 4 CYS HB2 H 2.995 0.01 . 14 . 4 CYS HB3 H 2.904 0.01 . 15 . 5 GLY H H 9.175 0.01 . 16 . 5 GLY HA2 H 3.910 0.01 . 17 . 5 GLY HA3 H 3.502 0.01 . 18 . 6 GLY H H 5.407 0.01 . 19 . 6 GLY HA2 H 3.480 0.01 . 20 . 6 GLY HA3 H 2.901 0.01 . 21 . 7 PHE H H 7.701 0.01 . 22 . 7 PHE HA H 3.618 0.01 . 23 . 7 PHE HB2 H 2.702 0.01 . 24 . 7 PHE HB3 H 2.810 0.01 . 25 . 7 PHE HD1 H 6.957 0.01 . 26 . 7 PHE HD2 H 6.957 0.01 . 27 . 7 PHE HE1 H 7.297 0.01 . 28 . 7 PHE HE2 H 7.297 0.01 . 29 . 7 PHE HZ H 6.570 0.01 . 30 . 8 TRP H H 8.853 0.01 . 31 . 8 TRP HA H 5.707 0.01 . 32 . 8 TRP HB2 H 3.616 0.01 . 33 . 8 TRP HB3 H 2.957 0.01 . 34 . 8 TRP HD1 H 7.544 0.01 . 35 . 8 TRP HE1 H 10.261 0.01 . 36 . 8 TRP HE3 H 7.479 0.01 . 37 . 8 TRP HZ2 H 7.559 0.01 . 38 . 8 TRP HZ3 H 7.200 0.01 . 39 . 8 TRP HH2 H 7.312 0.01 . 40 . 9 TRP H H 8.602 0.01 . 41 . 9 TRP HA H 4.523 0.01 . 42 . 9 TRP HB2 H 3.277 0.01 . 43 . 9 TRP HB3 H 3.139 0.01 . 44 . 9 TRP HD1 H 7.567 0.01 . 45 . 9 TRP HE1 H 10.168 0.01 . 46 . 9 TRP HE3 H 7.890 0.01 . 47 . 9 TRP HZ2 H 7.303 0.01 . 48 . 9 TRP HZ3 H 7.235 0.01 . 49 . 9 TRP HH2 H 7.113 0.01 . 50 . 10 LYS H H 8.380 0.01 . 51 . 10 LYS HA H 4.722 0.01 . 52 . 10 LYS HB2 H 1.795 0.01 . 53 . 10 LYS HB3 H 1.763 0.01 . 54 . 10 LYS HG2 H 1.887 0.01 . 55 . 10 LYS HG3 H 1.629 0.01 . 56 . 10 LYS HD2 H 1.795 0.01 . 57 . 10 LYS HD3 H 1.795 0.01 . 58 . 10 LYS HE2 H 3.095 0.01 . 59 . 10 LYS HE3 H 3.095 0.01 . 60 . 10 LYS HZ H 7.595 0.01 . 61 . 11 CYS H H 8.415 0.01 . 62 . 11 CYS HA H 4.869 0.01 . 63 . 11 CYS HB2 H 3.423 0.01 . 64 . 11 CYS HB3 H 3.255 0.01 . 65 . 12 GLY H H 8.887 0.01 . 66 . 12 GLY HA2 H 4.524 0.01 . 67 . 12 GLY HA3 H 3.714 0.01 . 68 . 13 ARG H H 8.522 0.01 . 69 . 13 ARG HA H 4.106 0.01 . 70 . 13 ARG HB2 H 1.712 0.01 . 71 . 13 ARG HB3 H 1.712 0.01 . 72 . 13 ARG HG2 H 1.808 0.01 . 73 . 13 ARG HG3 H 1.613 0.01 . 74 . 13 ARG HD2 H 3.230 0.01 . 75 . 13 ARG HD3 H 3.230 0.01 . 76 . 13 ARG HE H 7.200 0.01 . 77 . 14 GLY H H 9.101 0.01 . 78 . 14 GLY HA2 H 4.177 0.01 . 79 . 14 GLY HA3 H 3.782 0.01 . 80 . 15 LYS H H 7.883 0.01 . 81 . 15 LYS HA H 4.893 0.01 . 82 . 15 LYS HB2 H 1.926 0.01 . 83 . 15 LYS HB3 H 1.750 0.01 . 84 . 15 LYS HG2 H 1.247 0.01 . 85 . 15 LYS HG3 H 1.135 0.01 . 86 . 15 LYS HD2 H 1.521 0.01 . 87 . 15 LYS HD3 H 1.351 0.01 . 88 . 15 LYS HE2 H 2.893 0.01 . 89 . 15 LYS HE3 H 2.893 0.01 . 90 . 15 LYS HZ H 7.618 0.01 . 91 . 16 PRO HA H 4.670 0.01 . 92 . 16 PRO HB2 H 2.361 0.01 . 93 . 16 PRO HB3 H 2.185 0.01 . 94 . 16 PRO HG2 H 1.923 0.01 . 95 . 16 PRO HG3 H 1.733 0.01 . 96 . 16 PRO HD2 H 3.922 0.01 . 97 . 16 PRO HD3 H 3.715 0.01 . 98 . 17 PRO HA H 4.596 0.01 . 99 . 17 PRO HB2 H 2.381 0.01 . 100 . 17 PRO HB3 H 2.082 0.01 . 101 . 17 PRO HG2 H 1.968 0.01 . 102 . 17 PRO HG3 H 1.733 0.01 . 103 . 17 PRO HD2 H 3.775 0.01 . 104 . 17 PRO HD3 H 3.711 0.01 . 105 . 18 CYS H H 8.860 0.01 . 106 . 18 CYS HA H 4.878 0.01 . 107 . 18 CYS HB2 H 3.093 0.01 . 108 . 18 CYS HB3 H 2.581 0.01 . 109 . 19 CYS H H 9.960 0.01 . 110 . 19 CYS HA H 4.485 0.01 . 111 . 19 CYS HB2 H 3.409 0.01 . 112 . 19 CYS HB3 H 2.410 0.01 . 113 . 20 LYS H H 8.328 0.01 . 114 . 20 LYS HA H 4.145 0.01 . 115 . 20 LYS HB2 H 1.849 0.01 . 116 . 20 LYS HB3 H 1.714 0.01 . 117 . 20 LYS HG2 H 1.512 0.01 . 118 . 20 LYS HG3 H 1.431 0.01 . 119 . 20 LYS HD2 H 1.714 0.01 . 120 . 20 LYS HD3 H 1.714 0.01 . 121 . 20 LYS HE2 H 3.004 0.01 . 122 . 20 LYS HE3 H 3.004 0.01 . 123 . 20 LYS HZ H 7.517 0.01 . 124 . 21 GLY H H 8.722 0.01 . 125 . 21 GLY HA2 H 4.099 0.01 . 126 . 21 GLY HA3 H 3.432 0.01 . 127 . 22 TYR H H 8.386 0.01 . 128 . 22 TYR HA H 5.183 0.01 . 129 . 22 TYR HB2 H 3.095 0.01 . 130 . 22 TYR HD1 H 6.681 0.01 . 131 . 22 TYR HD2 H 6.681 0.01 . 132 . 22 TYR HE1 H 6.555 0.01 . 133 . 22 TYR HE2 H 6.555 0.01 . 134 . 23 ALA H H 9.382 0.01 . 135 . 23 ALA HA H 4.738 0.01 . 136 . 23 ALA HB H 1.397 0.01 . 137 . 24 CYS H H 9.249 0.01 . 138 . 24 CYS HA H 4.734 0.01 . 139 . 24 CYS HB2 H 3.164 0.01 . 140 . 24 CYS HB3 H 2.902 0.01 . 141 . 25 SER H H 8.602 0.01 . 142 . 25 SER HA H 4.514 0.01 . 143 . 25 SER HB2 H 4.252 0.01 . 144 . 25 SER HB3 H 3.963 0.01 . 145 . 26 LYS H H 9.100 0.01 . 146 . 26 LYS HA H 4.060 0.01 . 147 . 26 LYS HB2 H 1.835 0.01 . 148 . 26 LYS HB3 H 1.835 0.01 . 149 . 26 LYS HG2 H 1.514 0.01 . 150 . 26 LYS HG3 H 1.442 0.01 . 151 . 26 LYS HD2 H 1.689 0.01 . 152 . 26 LYS HD3 H 1.689 0.01 . 153 . 26 LYS HE2 H 3.002 0.01 . 154 . 26 LYS HE3 H 3.004 0.01 . 155 . 26 LYS HZ H 7.517 0.01 . 156 . 27 THR H H 7.620 0.01 . 157 . 27 THR HA H 3.703 0.01 . 158 . 27 THR HB H 3.175 0.01 . 159 . 27 THR HG2 H 0.265 0.01 . 160 . 28 TRP H H 7.236 0.01 . 161 . 28 TRP HA H 4.371 0.01 . 162 . 28 TRP HB2 H 1.488 0.01 . 163 . 28 TRP HB3 H 1.488 0.01 . 164 . 28 TRP HD1 H 7.005 0.01 . 165 . 28 TRP HE1 H 10.062 0.01 . 166 . 28 TRP HE3 H 7.303 0.01 . 167 . 28 TRP HZ2 H 7.488 0.01 . 168 . 28 TRP HZ3 H 6.948 0.01 . 169 . 28 TRP HH2 H 7.116 0.01 . 170 . 29 GLY H H 8.039 0.01 . 171 . 29 GLY HA2 H 3.952 0.01 . 172 . 29 GLY HA3 H 3.770 0.01 . 173 . 30 TRP H H 6.893 0.01 . 174 . 30 TRP HA H 5.697 0.01 . 175 . 30 TRP HB2 H 3.038 0.01 . 176 . 30 TRP HB3 H 2.720 0.01 . 177 . 30 TRP HD1 H 6.022 0.01 . 178 . 30 TRP HE1 H 9.904 0.01 . 179 . 30 TRP HE3 H 6.931 0.01 . 180 . 30 TRP HZ2 H 6.587 0.01 . 181 . 30 TRP HZ3 H 6.608 0.01 . 182 . 30 TRP HH2 H 6.722 0.01 . 183 . 31 CYS H H 9.174 0.01 . 184 . 31 CYS HA H 4.991 0.01 . 185 . 31 CYS HB2 H 3.501 0.01 . 186 . 31 CYS HB3 H 2.544 0.01 . 187 . 32 ALA H H 9.282 0.01 . 188 . 32 ALA HA H 4.981 0.01 . 189 . 32 ALA HB H 1.777 0.01 . 190 . 33 VAL H H 8.245 0.01 . 191 . 33 VAL HA H 3.850 0.01 . 192 . 33 VAL HB H 1.977 0.01 . 193 . 33 VAL HG1 H 0.889 0.01 . 194 . 33 VAL HG2 H 0.889 0.01 . 195 . 34 GLU H H 8.255 0.01 . 196 . 34 GLU HA H 4.380 0.01 . 197 . 34 GLU HB2 H 1.901 0.01 . 198 . 34 GLU HB3 H 1.811 0.01 . 199 . 34 GLU HG2 H 2.340 0.01 . 200 . 34 GLU HG3 H 2.340 0.01 . 201 . 35 ALA H H 8.117 0.01 . 202 . 35 ALA HA H 4.520 0.01 . 203 . 35 ALA HB H 1.284 0.01 . 204 . 36 PRO HA H 4.370 0.01 . 205 . 36 PRO HB2 H 2.266 0.01 . 206 . 36 PRO HB3 H 1.999 0.01 . 207 . 36 PRO HG2 H 2.022 0.01 . 208 . 36 PRO HG3 H 2.022 0.01 . 209 . 36 PRO HD2 H 3.731 0.01 . 210 . 36 PRO HD3 H 3.641 0.01 . stop_ save_