data_15221 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Tc32 toxin from the scorpion Tityus cambridgei ; _BMRB_accession_number 15221 _BMRB_flat_file_name bmr15221.str _Entry_type original _Submission_date 2007-04-20 _Accession_date 2007-04-20 _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 Stehling Eliana G. . 2 Sforca Mauricio L. . 3 Zanchin Nilson I. . 4 Pertinhez Thelma A. . 5 Spisni Alberto . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-03 original author . stop_ _Original_release_date 2012-08-03 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of Tc32 toxin from the scorpion Tityus cambridgei' _Citation_status 'in preparation' _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 Stehling Eliana G. . 2 Sforca Mauricio L. . 3 Zanchin Nilson I. . 4 Belluzzi Ottorino . . 5 Pertinhez Thelma A. . 6 Spisni Alberto . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword 'potassium channel' 'scorpion toxin' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'tc32 polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label tc32 $Tc32 stop_ _System_molecular_weight 3521.5 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tc32 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tc32 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GSTGPQTTCQAAMCEAGCKG LGKSMESCQGDTCKCKA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 THR 4 GLY 5 PRO 6 GLN 7 THR 8 THR 9 CYS 10 GLN 11 ALA 12 ALA 13 MET 14 CYS 15 GLU 16 ALA 17 GLY 18 CYS 19 LYS 20 GLY 21 LEU 22 GLY 23 LYS 24 SER 25 MET 26 GLU 27 SER 28 CYS 29 GLN 30 GLY 31 ASP 32 THR 33 CYS 34 LYS 35 CYS 36 LYS 37 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 2JP6 "Structural And Functional Characterization Of The Recombinant Form Of The Kv1.3 Channel Blocker Tc32" 100.00 37 100.00 100.00 3.34e-15 SP P60211 "RecName: Full=Potassium channel toxin alpha-KTx 18.1; AltName: Full=Toxin Tc32; AltName: Full=Toxin To32" 94.59 35 100.00 100.00 6.14e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tc32 'Tityus cambridgei' 184226 Eukaryota Metazoa Tityus cambridgei stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Tc32 'recombinant technology' . Escherichia coli BL21(DE3) BL21(DE3)pLysS 'pET21d modified' 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 $Tc32 0.6 mM '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 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'minimization energy' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 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 . pH pressure 1 . atm temperature 288 . 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 water H 1 protons ppm 4.8 . 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name tc32 _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 GLY HA2 H 3.857 0.02 2 2 1 1 GLY HA3 H 4.196 0.02 2 3 2 2 SER H H 8.842 0.02 1 4 2 2 SER HA H 4.655 0.02 1 5 2 2 SER HB2 H 3.945 0.02 2 6 3 3 THR H H 8.441 0.02 1 7 3 3 THR HA H 4.490 0.02 1 8 3 3 THR HB H 4.158 0.02 1 9 3 3 THR HG2 H 1.178 0.02 1 10 4 4 GLY H H 8.560 0.02 1 11 4 4 GLY HA2 H 3.992 0.02 2 12 5 5 PRO HA H 4.476 0.02 1 13 5 5 PRO HB2 H 2.057 0.02 2 14 5 5 PRO HB3 H 2.326 0.02 2 15 5 5 PRO HG2 H 1.974 0.02 2 16 5 5 PRO HD2 H 3.678 0.02 2 17 6 6 GLN H H 8.724 0.02 1 18 6 6 GLN HA H 4.465 0.02 1 19 6 6 GLN HB2 H 2.040 0.02 2 20 6 6 GLN HB3 H 2.193 0.02 2 21 6 6 GLN HG2 H 2.443 0.02 2 22 6 6 GLN HG3 H 2.588 0.02 2 23 6 6 GLN HE21 H 6.933 0.02 2 24 6 6 GLN HE22 H 7.583 0.02 2 25 7 7 THR H H 8.379 0.02 1 26 7 7 THR HA H 4.462 0.02 1 27 7 7 THR HB H 4.278 0.02 1 28 7 7 THR HG2 H 1.229 0.02 1 29 8 8 THR H H 8.080 0.02 1 30 8 8 THR HA H 4.294 0.02 1 31 8 8 THR HB H 4.099 0.02 1 32 8 8 THR HG2 H 1.248 0.02 1 33 9 9 CYS H H 8.958 0.02 1 34 9 9 CYS HA H 4.307 0.02 1 35 9 9 CYS HB2 H 2.664 0.02 2 36 9 9 CYS HB3 H 2.819 0.02 2 37 10 10 GLN H H 8.785 0.02 1 38 10 10 GLN HA H 4.641 0.02 1 39 10 10 GLN HB2 H 2.011 0.02 2 40 10 10 GLN HB3 H 2.274 0.02 2 41 10 10 GLN HG2 H 2.432 0.02 2 42 10 10 GLN HG3 H 2.508 0.02 2 43 10 10 GLN HE21 H 6.955 0.02 2 44 10 10 GLN HE22 H 7.529 0.02 2 45 11 11 ALA H H 8.944 0.02 1 46 11 11 ALA HA H 4.199 0.02 1 47 11 11 ALA HB H 1.492 0.02 1 48 12 12 ALA H H 8.409 0.02 1 49 12 12 ALA HA H 4.176 0.02 1 50 12 12 ALA HB H 1.467 0.02 1 51 13 13 MET H H 7.394 0.02 1 52 13 13 MET HA H 4.404 0.02 1 53 13 13 MET HB2 H 2.276 0.02 2 54 13 13 MET HG2 H 2.635 0.02 2 55 13 13 MET HG3 H 2.773 0.02 2 56 14 14 CYS H H 8.659 0.02 1 57 14 14 CYS HA H 4.763 0.02 1 58 14 14 CYS HB2 H 3.121 0.02 2 59 14 14 CYS HB3 H 3.446 0.02 2 60 15 15 GLU H H 9.019 0.02 1 61 15 15 GLU HA H 3.890 0.02 1 62 15 15 GLU HB2 H 2.090 0.02 2 63 15 15 GLU HG2 H 2.284 0.02 2 64 15 15 GLU HG3 H 2.533 0.02 2 65 16 16 ALA H H 7.747 0.02 1 66 16 16 ALA HA H 4.195 0.02 1 67 16 16 ALA HB H 1.570 0.02 1 68 17 17 GLY H H 8.519 0.02 1 69 17 17 GLY HA2 H 3.890 0.02 2 70 17 17 GLY HA3 H 4.148 0.02 2 71 18 18 CYS H H 8.762 0.02 1 72 18 18 CYS HA H 4.513 0.02 1 73 19 19 LYS H H 8.762 0.02 1 74 19 19 LYS HA H 4.385 0.02 1 75 19 19 LYS HB2 H 1.753 0.02 2 76 19 19 LYS HB3 H 1.975 0.02 2 77 19 19 LYS HG2 H 1.282 0.02 2 78 19 19 LYS HD2 H 1.521 0.02 2 79 19 19 LYS HD3 H 1.638 0.02 2 80 19 19 LYS HE2 H 3.270 0.02 2 81 19 19 LYS HZ H 7.606 0.02 1 82 20 20 GLY H H 8.153 0.02 1 83 20 20 GLY HA2 H 4.071 0.02 2 84 21 21 LEU H H 7.393 0.02 1 85 21 21 LEU HA H 4.593 0.02 1 86 21 21 LEU HB2 H 1.886 0.02 2 87 21 21 LEU HB3 H 1.959 0.02 2 88 21 21 LEU HG H 1.776 0.02 1 89 21 21 LEU HD1 H 0.924 0.02 2 90 21 21 LEU HD2 H 0.971 0.02 2 91 22 22 GLY H H 8.278 0.02 1 92 22 22 GLY HA2 H 3.945 0.02 2 93 22 22 GLY HA3 H 4.205 0.02 2 94 23 23 LYS H H 8.072 0.02 1 95 23 23 LYS HA H 4.833 0.02 1 96 23 23 LYS HB2 H 2.246 0.02 2 97 23 23 LYS HG2 H 1.360 0.02 2 98 23 23 LYS HD2 H 1.545 0.02 2 99 23 23 LYS HD3 H 1.576 0.02 2 100 23 23 LYS HE2 H 2.947 0.02 2 101 23 23 LYS HE3 H 2.995 0.02 2 102 23 23 LYS HZ H 7.717 0.02 1 103 24 24 SER H H 8.352 0.02 1 104 24 24 SER HA H 4.741 0.02 1 105 24 24 SER HB2 H 3.781 0.02 2 106 24 24 SER HB3 H 3.914 0.02 2 107 25 25 MET H H 9.179 0.02 1 108 25 25 MET HA H 4.652 0.02 1 109 25 25 MET HB2 H 1.622 0.02 2 110 25 25 MET HB3 H 1.962 0.02 2 111 25 25 MET HG2 H 2.246 0.02 2 112 25 25 MET HG3 H 2.610 0.02 2 113 26 26 GLU H H 9.752 0.02 1 114 26 26 GLU HA H 4.440 0.02 1 115 26 26 GLU HB2 H 1.738 0.02 2 116 26 26 GLU HG2 H 2.200 0.02 2 117 27 27 SER H H 8.106 0.02 1 118 27 27 SER HA H 4.542 0.02 1 119 27 27 SER HB2 H 3.837 0.02 2 120 27 27 SER HB3 H 3.937 0.02 2 121 28 28 CYS H H 8.974 0.02 1 122 28 28 CYS HA H 5.586 0.02 1 123 28 28 CYS HB2 H 2.899 0.02 2 124 28 28 CYS HB3 H 3.424 0.02 2 125 29 29 GLN H H 8.393 0.02 1 126 29 29 GLN HA H 4.713 0.02 1 127 29 29 GLN HB2 H 2.060 0.02 2 128 29 29 GLN HB3 H 2.167 0.02 2 129 29 29 GLN HG2 H 2.413 0.02 2 130 29 29 GLN HE21 H 6.979 0.02 2 131 29 29 GLN HE22 H 7.591 0.02 2 132 30 30 GLY H H 9.213 0.02 1 133 30 30 GLY HA2 H 3.814 0.02 2 134 30 30 GLY HA3 H 4.020 0.02 2 135 31 31 ASP H H 8.856 0.02 1 136 31 31 ASP HA H 4.654 0.02 1 137 31 31 ASP HB2 H 2.866 0.02 2 138 31 31 ASP HB3 H 2.864 0.02 2 139 32 32 THR H H 8.419 0.02 1 140 32 32 THR HA H 4.501 0.02 1 141 32 32 THR HB H 4.339 0.02 1 142 32 32 THR HG2 H 1.258 0.02 1 143 33 33 CYS H H 9.088 0.02 1 144 33 33 CYS HA H 5.270 0.02 1 145 33 33 CYS HB2 H 2.772 0.02 2 146 33 33 CYS HB3 H 3.287 0.02 2 147 34 34 LYS H H 9.237 0.02 1 148 34 34 LYS HA H 4.863 0.02 1 149 34 34 LYS HB2 H 1.724 0.02 2 150 34 34 LYS HB3 H 1.986 0.02 2 151 34 34 LYS HG2 H 1.413 0.02 2 152 34 34 LYS HD2 H 1.669 0.02 2 153 34 34 LYS HE2 H 2.998 0.02 2 154 34 34 LYS HZ H 7.606 0.02 1 155 35 35 CYS H H 9.324 0.02 1 156 35 35 CYS HA H 5.321 0.02 1 157 35 35 CYS HB2 H 2.661 0.02 2 158 35 35 CYS HB3 H 3.185 0.02 2 159 36 36 LYS H H 9.084 0.02 1 160 36 36 LYS HA H 4.434 0.02 1 161 36 36 LYS HB2 H 1.735 0.02 2 162 36 36 LYS HB3 H 1.894 0.02 2 163 36 36 LYS HG2 H 1.337 0.02 2 164 36 36 LYS HD2 H 1.660 0.02 2 165 36 36 LYS HE2 H 3.270 0.02 2 166 36 36 LYS HZ H 7.604 0.02 1 167 37 37 ALA H H 8.344 0.02 1 168 37 37 ALA HA H 4.095 0.02 1 169 37 37 ALA HB H 1.401 0.02 1 stop_ save_