data_4924 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Interactions of a toxin from the scorpion Tityus serrulatus with a cloned K+ channel from squid (SqKv1A). ; _BMRB_accession_number 4924 _BMRB_flat_file_name bmr4924.str _Entry_type original _Submission_date 2000-12-13 _Accession_date 2000-12-13 _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 Ellis K. C. . 2 Tenenholz T. C. . 3 Gilly W. . . 4 Blaustein M. P. . 5 Weber D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 212 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-03 original BMRB . stop_ _Original_release_date 2000-12-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interactions of a toxin from the scorpion Tityus serrulatus with a cloned K+ channel from squid (SqKv1A). ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ellis K. C. . 2 Tenenholz T. C. . 3 Gilly W. . . 4 Blaustein M. P. . 5 Weber D. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5942 _Page_last 5953 _Year 2001 _Details . loop_ _Keyword 'ALPHA-K TOXIN FAMILY' NEUROTOXIN 'NMR SOLUTION STRUCTURE' 'POTASSIUM CHANNELS BLOCKERS' 'SCORPION TOXIN' stop_ save_ ################################## # Molecular system description # ################################## save_system_TsTX-Ka _Saveframe_category molecular_system _Mol_system_name 'Tityustoxin K-alpha' _Abbreviation_common TsTX-Ka _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Tityustoxin K-alpha' $TsTX-Ka 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_TsTX-Ka _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tityustoxin K-alpha' _Abbreviation_common TsTX-Ka _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; VFINAKCRGSPECLPKCKEA IGKAAGKCMNGKCKCYP ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 PHE 3 ILE 4 ASN 5 ALA 6 LYS 7 CYS 8 ARG 9 GLY 10 SER 11 PRO 12 GLU 13 CYS 14 LEU 15 PRO 16 LYS 17 CYS 18 LYS 19 GLU 20 ALA 21 ILE 22 GLY 23 LYS 24 ALA 25 ALA 26 GLY 27 LYS 28 CYS 29 MET 30 ASN 31 GLY 32 LYS 33 CYS 34 LYS 35 CYS 36 TYR 37 PRO stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1HP2 'Solution Structure Of A Toxin From The Scorpion Tityus Serrulatus (Tstx-K Alpha) Determined By Nmr' 100.00 37 100.00 100.00 3.75e-12 SWISS-PROT P46114 'Potassium channel toxin alpha-KTx 4.1 (Tityustoxin K-alpha) (TsTX-K-alpha) (TSK4) (Toxin II-9)' 100.00 37 100.00 100.00 3.75e-12 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TsTX-Ka 'Brazilian scorpion' 6887 Eukaryota Metazoa Tityus Serrulatus 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 $TsTX-Ka 'recombinant technology' 'E. coli' Escherichia coli 'BL21 (DE3)' PSR9 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 $TsTX-Ka 4.53 mM . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Task REFINEMENT 'STRUCTURE SOLUTION' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_ROESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label . save_ save_P.E.COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name P.E.COSY _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' 1.44 . mM pH 3.50 0.05 n/a pressure 1 . atm temperature 310.00 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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 NOESY TOCSY DQF-COSY ROESY P.E.COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'Tityustoxin K-alpha' _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 VAL HA H 3.90 0.02 1 2 . 1 VAL HB H 2.21 0.02 1 3 . 1 VAL HG1 H 0.92 0.02 2 4 . 1 VAL HG2 H 0.99 0.02 2 5 . 2 PHE H H 9.05 0.02 1 6 . 2 PHE HA H 5.06 0.02 1 7 . 2 PHE HB2 H 2.98 0.02 1 8 . 2 PHE HB3 H 3.09 0.02 1 9 . 2 PHE HD1 H 7.30 0.02 1 10 . 2 PHE HD2 H 7.30 0.02 1 11 . 2 PHE HE1 H 7.42 0.02 1 12 . 2 PHE HE2 H 7.42 0.02 1 13 . 3 ILE H H 8.17 0.02 1 14 . 3 ILE HA H 4.54 0.02 1 15 . 3 ILE HB H 1.93 0.02 1 16 . 3 ILE HG12 H 1.15 0.02 2 17 . 3 ILE HG13 H 1.24 0.02 2 18 . 3 ILE HG2 H 0.82 0.02 1 19 . 3 ILE HD1 H 0.69 0.02 1 20 . 4 ASN H H 8.53 0.02 1 21 . 4 ASN HA H 4.71 0.02 1 22 . 4 ASN HB2 H 2.69 0.02 1 23 . 4 ASN HB3 H 2.91 0.02 1 24 . 4 ASN HD21 H 6.87 0.02 2 25 . 4 ASN HD22 H 7.57 0.02 2 26 . 5 ALA H H 7.78 0.02 1 27 . 5 ALA HA H 4.43 0.02 1 28 . 5 ALA HB H 1.20 0.02 1 29 . 6 LYS H H 8.20 0.02 1 30 . 6 LYS HA H 4.84 0.02 1 31 . 6 LYS HB2 H 1.71 0.02 2 32 . 6 LYS HB3 H 1.87 0.02 2 33 . 6 LYS HG2 H 1.44 0.02 1 34 . 6 LYS HG3 H 1.44 0.02 1 35 . 6 LYS HD2 H 1.55 0.02 1 36 . 6 LYS HD3 H 1.55 0.02 1 37 . 7 CYS H H 7.93 0.02 1 38 . 7 CYS HA H 4.86 0.02 1 39 . 7 CYS HB2 H 3.19 0.02 1 40 . 7 CYS HB3 H 2.87 0.02 1 41 . 8 ARG H H 9.06 0.02 1 42 . 8 ARG HA H 4.46 0.02 1 43 . 8 ARG HB2 H 1.81 0.02 1 44 . 8 ARG HB3 H 1.94 0.02 1 45 . 8 ARG HG2 H 1.68 0.02 1 46 . 8 ARG HG3 H 1.68 0.02 1 47 . 8 ARG HD2 H 3.23 0.02 1 48 . 8 ARG HD3 H 3.23 0.02 1 49 . 9 GLY H H 7.96 0.02 1 50 . 9 GLY HA2 H 4.44 0.02 2 51 . 9 GLY HA3 H 4.04 0.02 2 52 . 10 SER H H 9.08 0.02 1 53 . 10 SER HA H 4.30 0.02 1 54 . 10 SER HB2 H 4.04 0.02 2 55 . 10 SER HB3 H 4.20 0.02 2 56 . 11 PRO HA H 4.20 0.02 1 57 . 11 PRO HB2 H 2.17 0.02 2 58 . 11 PRO HB3 H 2.38 0.02 2 59 . 11 PRO HG2 H 2.00 0.02 2 60 . 11 PRO HG3 H 1.85 0.02 2 61 . 11 PRO HD2 H 3.74 0.02 2 62 . 11 PRO HD3 H 3.78 0.02 2 63 . 12 GLU H H 7.89 0.02 1 64 . 12 GLU HA H 4.20 0.02 1 65 . 12 GLU HB2 H 2.13 0.02 2 66 . 12 GLU HB3 H 2.19 0.02 2 67 . 12 GLU HG2 H 2.58 0.02 2 68 . 12 GLU HG3 H 2.30 0.02 2 69 . 13 CYS H H 7.82 0.02 1 70 . 13 CYS HA H 4.64 0.02 1 71 . 13 CYS HB2 H 2.72 0.02 2 72 . 13 CYS HB3 H 2.86 0.02 2 73 . 14 LEU H H 7.60 0.02 1 74 . 14 LEU HA H 3.93 0.02 1 75 . 14 LEU HB2 H 2.04 0.02 2 76 . 14 LEU HB3 H 1.71 0.02 2 77 . 14 LEU HG H 1.44 0.02 1 78 . 14 LEU HD1 H 0.97 0.02 2 79 . 14 LEU HD2 H 0.77 0.02 2 80 . 15 PRO HA H 4.33 0.02 1 81 . 15 PRO HB2 H 2.05 0.02 2 82 . 15 PRO HB3 H 2.31 0.02 2 83 . 15 PRO HG2 H 1.87 0.02 2 84 . 15 PRO HG3 H 1.72 0.02 2 85 . 15 PRO HD2 H 3.93 0.02 2 86 . 15 PRO HD3 H 3.66 0.02 2 87 . 16 LYS H H 6.41 0.02 1 88 . 16 LYS HA H 4.13 0.02 1 89 . 16 LYS HB2 H 1.74 0.02 1 90 . 16 LYS HB3 H 1.85 0.02 1 91 . 16 LYS HG2 H 1.52 0.02 1 92 . 16 LYS HG3 H 1.52 0.02 1 93 . 16 LYS HD2 H 1.63 0.02 1 94 . 16 LYS HD3 H 1.63 0.02 1 95 . 17 CYS H H 8.74 0.02 1 96 . 17 CYS HA H 4.53 0.02 1 97 . 17 CYS HB2 H 3.19 0.02 2 98 . 17 CYS HB3 H 2.94 0.02 2 99 . 18 LYS H H 8.19 0.02 1 100 . 18 LYS HA H 3.53 0.02 1 101 . 18 LYS HB2 H 1.55 0.02 1 102 . 18 LYS HB3 H 2.00 0.02 1 103 . 18 LYS HG2 H 1.15 0.02 1 104 . 18 LYS HG3 H 1.15 0.02 1 105 . 18 LYS HD2 H 1.39 0.02 1 106 . 18 LYS HD3 H 1.39 0.02 1 107 . 19 GLU H H 7.58 0.02 1 108 . 19 GLU HA H 4.05 0.02 1 109 . 19 GLU HB2 H 2.14 0.02 2 110 . 19 GLU HB3 H 2.00 0.02 2 111 . 19 GLU HG2 H 2.49 0.02 2 112 . 19 GLU HG3 H 2.53 0.02 2 113 . 20 ALA H H 7.85 0.02 1 114 . 20 ALA HA H 4.33 0.02 1 115 . 20 ALA HB H 1.56 0.02 1 116 . 21 ILE H H 8.59 0.02 1 117 . 21 ILE HA H 4.73 0.02 1 118 . 21 ILE HB H 2.30 0.02 1 119 . 21 ILE HG12 H 1.21 0.02 2 120 . 21 ILE HG13 H 1.32 0.02 2 121 . 21 ILE HG2 H 0.85 0.02 1 122 . 21 ILE HD1 H 0.77 0.02 1 123 . 22 GLY H H 7.61 0.02 1 124 . 22 GLY HA2 H 4.35 0.02 2 125 . 22 GLY HA3 H 3.93 0.02 2 126 . 23 LYS H H 7.03 0.02 1 127 . 23 LYS HA H 4.56 0.02 2 128 . 23 LYS HB2 H 1.66 0.02 1 129 . 23 LYS HB3 H 1.66 0.02 1 130 . 23 LYS HG2 H 1.38 0.02 1 131 . 23 LYS HG3 H 1.38 0.02 1 132 . 23 LYS HD2 H 1.29 0.02 1 133 . 23 LYS HD3 H 1.29 0.02 1 134 . 24 ALA H H 8.61 0.02 1 135 . 24 ALA HA H 4.53 0.02 1 136 . 24 ALA HB H 1.19 0.02 1 137 . 25 ALA H H 7.55 0.02 1 138 . 25 ALA HA H 4.57 0.02 1 139 . 25 ALA HB H 1.36 0.02 1 140 . 26 GLY H H 7.69 0.02 1 141 . 26 GLY HA2 H 4.13 0.02 2 142 . 26 GLY HA3 H 4.30 0.02 2 143 . 27 LYS H H 8.82 0.02 1 144 . 27 LYS HA H 4.56 0.02 1 145 . 27 LYS HB2 H 1.70 0.02 1 146 . 27 LYS HB3 H 1.77 0.02 1 147 . 27 LYS HG2 H 0.77 0.02 1 148 . 27 LYS HG3 H 0.77 0.02 1 149 . 27 LYS HD2 H 1.33 0.02 1 150 . 27 LYS HD3 H 1.33 0.02 1 151 . 27 LYS HE2 H 2.92 0.02 1 152 . 27 LYS HE3 H 2.92 0.02 1 153 . 27 LYS HZ H 6.95 0.02 2 154 . 28 CYS H H 8.67 0.02 1 155 . 28 CYS HA H 4.85 0.02 1 156 . 28 CYS HB2 H 2.64 0.02 1 157 . 28 CYS HB3 H 2.79 0.02 1 158 . 29 MET H H 9.20 0.02 1 159 . 29 MET HA H 4.83 0.02 1 160 . 29 MET HB2 H 1.91 0.02 2 161 . 29 MET HB3 H 2.23 0.02 2 162 . 29 MET HG2 H 2.52 0.02 1 163 . 29 MET HG3 H 2.52 0.02 1 164 . 30 ASN H H 9.31 0.02 1 165 . 30 ASN HA H 4.35 0.02 1 166 . 30 ASN HB2 H 2.78 0.02 2 167 . 30 ASN HB3 H 3.06 0.02 2 168 . 31 GLY H H 7.98 0.02 1 169 . 31 GLY HA2 H 4.05 0.02 2 170 . 31 GLY HA3 H 4.15 0.02 2 171 . 32 LYS H H 7.68 0.02 1 172 . 32 LYS HA H 5.23 0.02 1 173 . 32 LYS HB2 H 1.75 0.02 1 174 . 32 LYS HB3 H 1.97 0.02 1 175 . 32 LYS HG2 H 1.66 0.02 1 176 . 32 LYS HG3 H 1.66 0.02 1 177 . 32 LYS HD2 H 1.47 0.02 1 178 . 32 LYS HD3 H 1.47 0.02 1 179 . 33 CYS H H 8.20 0.02 1 180 . 33 CYS HA H 4.94 0.02 1 181 . 33 CYS HB2 H 2.53 0.02 1 182 . 33 CYS HB3 H 2.61 0.02 1 183 . 34 LYS H H 9.17 0.02 1 184 . 34 LYS HA H 4.42 0.02 1 185 . 34 LYS HB2 H 1.57 0.02 1 186 . 34 LYS HB3 H 1.27 0.02 1 187 . 34 LYS HG2 H 0.64 0.02 2 188 . 34 LYS HG3 H 0.82 0.02 2 189 . 34 LYS HD2 H 1.47 0.02 1 190 . 34 LYS HD3 H 1.47 0.02 1 191 . 34 LYS HE2 H 2.70 0.02 1 192 . 34 LYS HE3 H 2.70 0.02 1 193 . 34 LYS HZ H 6.59 0.02 2 194 . 35 CYS H H 8.52 0.02 1 195 . 35 CYS HA H 5.37 0.02 1 196 . 35 CYS HB2 H 2.30 0.02 1 197 . 35 CYS HB3 H 3.17 0.02 1 198 . 36 TYR H H 7.83 0.02 1 199 . 36 TYR HA H 5.03 0.02 1 200 . 36 TYR HB2 H 2.65 0.02 1 201 . 36 TYR HB3 H 3.06 0.02 1 202 . 36 TYR HD1 H 6.95 0.02 1 203 . 36 TYR HD2 H 6.95 0.02 1 204 . 36 TYR HE1 H 6.58 0.02 1 205 . 36 TYR HE2 H 6.58 0.02 1 206 . 37 PRO HA H 4.17 0.02 1 207 . 37 PRO HB2 H 1.96 0.02 2 208 . 37 PRO HB3 H 2.18 0.02 2 209 . 37 PRO HG2 H 1.87 0.02 1 210 . 37 PRO HG3 H 1.87 0.02 1 211 . 37 PRO HD2 H 3.62 0.02 2 212 . 37 PRO HD3 H 3.78 0.02 2 stop_ save_