data_17227 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF GS-alfa-Ktx5.4 SYNTHETIC SCORPION LIKE ; _BMRB_accession_number 17227 _BMRB_flat_file_name bmr17227.str _Entry_type original _Submission_date 2010-09-30 _Accession_date 2010-09-30 _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 'Del Rio-Portilla' FEDERICO . . 2 Ramirez-Cordero BELEN E. . 3 'Brieba-De Castro' LUIS . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 177 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-06-19 original BMRB . stop_ _Original_release_date 2015-06-19 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Cytotoxicity of recombinant tamapin and related toxin-like peptides on model cell lines ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24821061 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ramirez-Cordero B. E. . 2 Toledano Y. . . 3 Cano-Sanchez P. . . 4 Hernandez-Lopez R. . . 5 Flores-Solis D. . . 6 Saucedo-Yanez A. L. . 7 Chavez-Uribe I. . . 8 Brieba L. G. . 9 'Del Rio-Portilla' F. . . stop_ _Journal_abbreviation 'Chem. Res. Toxicol.' _Journal_volume 27 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 960 _Page_last 967 _Year 2014 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citations_2 _Saveframe_category citation _Citation_full . _Citation_title ; Tamapin, a Venom Peptide from the Indian Red Scorpi (Mesobuthus Tamulus) Thet Targets Small Conductance Activated K+ Channels and Afterhyperpolarization Cu Central Neurons ; _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 'Del Rio-Portilla' F. . . 2 Ramirez-Cordero B. E. . 3 'Saucedo Yanez' L. Brieba . 4 Cano-Sanchez P. . . 5 Flores-Solis R. Hernandez-Lo . 6 Pedarzani P. . . 7 Dhoedet D. . . 8 Doorty K. B. . 9 Wadsworth J. D.F. . 10 Jeyaseelan J K. . 11 Kini R. M. . 12 Gadre S. V. . 13 Sapatnekar S. M. . 14 Strong M. St . stop_ _Journal_abbreviation 'Journal of Biological Chemis' _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GS-alfa-Ktx5.4 SCORPION TOXIN' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GS-alfa-Ktx5.4 SCORPION TOXIN' $GS-alfa-Ktx5-4_SCORPION_TOXIN 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_GS-alfa-Ktx5-4_SCORPION_TOXIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GS-alfa-Ktx5.4_SCORPION_TOXIN _Molecular_mass 3614.318 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; GSAFCNLRRCELSCRSLGLL GKCIGEECKCVPY ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ALA 4 PHE 5 CYS 6 ASN 7 LEU 8 ARG 9 ARG 10 CYS 11 GLU 12 LEU 13 SER 14 CYS 15 ARG 16 SER 17 LEU 18 GLY 19 LEU 20 LEU 21 GLY 22 LYS 23 CYS 24 ILE 25 GLY 26 GLU 27 GLU 28 CYS 29 LYS 30 CYS 31 VAL 32 PRO 33 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-09-30 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 BMRB 18513 recombinant-tamapin 93.94 31 100.00 100.00 1.41e-11 BMRB 19519 entity 100.00 33 96.97 96.97 3.81e-12 PDB 2KY3 "Solution Structure Of Gs-alfa-ktx5.4 Synthetic Scorpion Like" 96.97 33 100.00 100.00 7.34e-12 PDB 2LU9 "Nmr Solution Structure Of Recombinant Tamapin" 90.91 31 100.00 100.00 1.51e-10 SP P59869 "RecName: Full=Potassium channel toxin alpha-KTx 5.4; AltName: Full=Tamapin" 93.94 31 100.00 100.00 1.41e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GS-alfa-Ktx5-4_SCORPION_TOXIN 'Indian red scorpion' 34647 Eukaryota Metazoa Mesobuthus tamulus 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 $GS-alfa-Ktx5-4_SCORPION_TOXIN 'recombinant technology' . Escherichia coli 'Rosetta gami' DE3 'Modified pET32a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.3 MM GS-alfaKtx5.4 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GS-alfa-Ktx5-4_SCORPION_TOXIN 1.8 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % '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 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XEASY_MOLMOL _Saveframe_category software _Name XEASY_MOLMOL_2K.2 _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_PROCHECK _Saveframe_category software _Name Procheck _Version 3.5.4 loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . stop_ loop_ _Task 'data analysis' 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_ save_Molmol _Saveframe_category software _Name Molmol _Version 2k.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF_-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF -COSY' _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 6.5 . pH pressure 1 . atm temperature 297 . 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 DSS H 1 'methyl protons' ppm 0 external 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_ _Software_label $XEASY_MOLMOL stop_ loop_ _Experiment_label 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 'GS-alfa-Ktx5.4 SCORPION TOXIN' _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 2 2 SER H H 8.629 0.005 1 2 2 2 SER HA H 4.512 0.001 1 3 2 2 SER HB2 H 3.844 0.005 2 4 2 2 SER HB3 H 3.844 0.005 2 5 3 3 ALA H H 8.370 0.005 1 6 3 3 ALA HA H 4.385 0.005 1 7 3 3 ALA HB H 1.327 0.005 . 8 4 4 PHE H H 8.052 0.005 1 9 4 4 PHE HA H 4.650 0.005 1 10 4 4 PHE HB2 H 3.112 0.005 2 11 4 4 PHE HB3 H 2.988 0.005 2 12 5 5 CYS H H 8.162 0.001 1 13 5 5 CYS HA H 4.406 0.001 1 14 5 5 CYS HB2 H 2.796 0.004 2 15 5 5 CYS HB3 H 2.708 0.005 2 16 6 6 ASN H H 8.705 0.005 1 17 6 6 ASN HA H 4.820 0.005 1 18 6 6 ASN HB2 H 2.900 0.005 2 19 6 6 ASN HB3 H 2.777 0.005 2 20 7 7 LEU H H 8.799 0.005 1 21 7 7 LEU HA H 3.989 0.003 1 22 7 7 LEU HB2 H 1.787 0.005 2 23 7 7 LEU HB3 H 1.577 0.005 2 24 7 7 LEU HD1 H 0.960 0.006 . 25 7 7 LEU HG H 1.502 0.005 1 26 8 8 ARG H H 8.304 0.005 1 27 8 8 ARG HA H 4.069 0.005 1 28 8 8 ARG HB2 H 1.945 0.002 2 29 8 8 ARG HB3 H 1.768 0.005 2 30 8 8 ARG HD2 H 3.296 0.005 2 31 8 8 ARG HD3 H 3.296 0.005 2 32 8 8 ARG HE H 7.296 0.005 1 33 8 8 ARG HG2 H 1.655 0.005 2 34 8 8 ARG HG3 H 1.655 0.005 2 35 9 9 ARG H H 8.004 0.003 1 36 9 9 ARG HA H 4.023 0.005 1 37 9 9 ARG HB2 H 1.943 0.001 2 38 9 9 ARG HB3 H 1.863 0.002 2 39 9 9 ARG HD2 H 3.249 0.002 2 40 9 9 ARG HD3 H 3.249 0.002 2 41 9 9 ARG HE H 7.279 0.005 1 42 9 9 ARG HG2 H 1.676 0.001 2 43 9 9 ARG HG3 H 1.676 0.001 2 44 10 10 CYS H H 8.709 0.006 1 45 10 10 CYS HA H 4.655 0.003 1 46 10 10 CYS HB2 H 3.206 0.003 2 47 10 10 CYS HB3 H 2.784 0.014 2 48 11 11 GLU H H 9.058 0.005 1 49 11 11 GLU HA H 3.811 0.015 1 50 11 11 GLU HB2 H 2.416 0.004 2 51 11 11 GLU HB3 H 2.104 0.002 2 52 11 11 GLU HG2 H 2.673 0.008 2 53 11 11 GLU HG3 H 2.590 0.008 2 54 12 12 LEU H H 8.123 0.005 1 55 12 12 LEU HA H 4.099 0.007 1 56 12 12 LEU HB2 H 1.901 0.004 2 57 12 12 LEU HB3 H 1.833 0.001 2 58 12 12 LEU HD1 H 0.935 0.001 . 59 12 12 LEU HG H 1.704 0.001 1 60 13 13 SER H H 8.459 0.005 1 61 13 13 SER HA H 4.310 0.004 1 62 13 13 SER HB2 H 4.049 0.001 2 63 13 13 SER HB3 H 4.049 0.001 2 64 14 14 CYS H H 8.285 0.005 1 65 14 14 CYS HA H 4.491 0.005 1 66 14 14 CYS HB2 H 2.410 0.005 2 67 14 14 CYS HB3 H 2.410 0.005 2 68 15 15 ARG H H 8.334 0.005 1 69 15 15 ARG HA H 4.471 0.005 1 70 15 15 ARG HB2 H 2.247 0.003 2 71 15 15 ARG HB3 H 2.094 0.003 2 72 15 15 ARG HD2 H 3.289 0.004 2 73 15 15 ARG HD3 H 3.289 0.004 2 74 15 15 ARG HE H 7.260 0.005 1 75 15 15 ARG HG2 H 1.879 0.007 2 76 15 15 ARG HG3 H 1.879 0.007 2 77 16 16 SER H H 7.728 0.004 1 78 16 16 SER HA H 4.406 0.019 1 79 16 16 SER HB2 H 4.093 0.005 2 80 16 16 SER HB3 H 4.093 0.005 2 81 17 17 LEU H H 7.401 0.001 1 82 17 17 LEU HA H 4.556 0.005 1 83 17 17 LEU HB2 H 1.867 0.001 2 84 17 17 LEU HB3 H 1.867 0.001 2 85 17 17 LEU HD1 H 1.005 0.003 . 86 17 17 LEU HD2 H 0.895 0.003 . 87 17 17 LEU HG H 1.761 0.002 1 88 18 18 GLY H H 8.170 0.001 1 89 18 18 GLY HA2 H 3.988 0.005 2 90 18 18 GLY HA3 H 4.176 0.005 2 91 19 19 LEU H H 7.449 0.005 1 92 19 19 LEU HA H 4.665 0.005 1 93 19 19 LEU HB2 H 1.273 0.007 2 94 19 19 LEU HB3 H 1.273 0.007 2 95 19 19 LEU HD1 H 0.730 0.005 . 96 19 19 LEU HG H 1.441 0.005 1 97 20 20 LEU H H 8.641 0.005 1 98 20 20 LEU HA H 4.316 0.002 1 99 20 20 LEU HB2 H 1.454 0.003 2 100 20 20 LEU HB3 H 1.454 0.003 2 101 20 20 LEU HD1 H 0.851 0.001 . 102 20 20 LEU HD2 H 0.736 0.001 . 103 20 20 LEU HG H 1.230 0.002 1 104 21 21 GLY H H 8.042 0.007 1 105 21 21 GLY HA2 H 5.213 0.004 2 106 21 21 GLY HA3 H 3.000 0.002 2 107 22 22 LYS H H 8.864 0.002 1 108 22 22 LYS HA H 4.400 0.001 1 109 22 22 LYS HB2 H 1.691 0.005 2 110 22 22 LYS HB3 H 1.559 0.001 2 111 22 22 LYS HD2 H 2.852 0.005 2 112 22 22 LYS HD3 H 2.852 0.005 2 113 22 22 LYS HG2 H 1.293 0.001 2 114 22 22 LYS HG3 H 1.293 0.001 2 115 23 23 CYS H H 8.254 0.006 1 116 23 23 CYS HA H 5.300 0.008 1 117 23 23 CYS HB2 H 2.964 0.004 2 118 23 23 CYS HB3 H 2.845 0.005 2 119 24 24 ILE H H 9.049 0.005 1 120 24 24 ILE HA H 4.266 0.006 1 121 24 24 ILE HB H 1.811 0.004 1 122 24 24 ILE HD1 H 0.811 0.005 . 123 24 24 ILE HG12 H 1.412 0.005 2 124 24 24 ILE HG13 H 1.116 0.005 2 125 24 24 ILE HG2 H 0.888 0.001 . 126 25 25 GLY H H 9.013 0.002 1 127 25 25 GLY HA2 H 3.956 0.005 2 128 25 25 GLY HA3 H 3.728 0.003 2 129 26 26 GLU H H 8.851 0.005 1 130 26 26 GLU HA H 4.166 0.005 1 131 26 26 GLU HB2 H 1.972 0.006 2 132 26 26 GLU HB3 H 1.972 0.006 2 133 26 26 GLU HG2 H 2.263 0.010 2 134 26 26 GLU HG3 H 2.429 0.005 2 135 27 27 GLU H H 7.734 0.006 1 136 27 27 GLU HA H 4.534 0.005 1 137 27 27 GLU HB2 H 2.074 0.002 2 138 27 27 GLU HB3 H 2.013 0.005 2 139 27 27 GLU HG2 H 2.428 0.014 2 140 27 27 GLU HG3 H 2.353 0.005 2 141 28 28 CYS H H 8.690 0.001 1 142 28 28 CYS HA H 5.044 0.014 1 143 28 28 CYS HB2 H 3.065 0.003 2 144 28 28 CYS HB3 H 2.695 0.001 2 145 29 29 LYS H H 9.499 0.005 1 146 29 29 LYS HA H 4.682 0.003 1 147 29 29 LYS HB2 H 1.742 0.005 2 148 29 29 LYS HB3 H 1.641 0.005 2 149 29 29 LYS HD2 H 1.412 0.005 2 150 29 29 LYS HD3 H 1.412 0.005 2 151 29 29 LYS HE2 H 2.852 0.005 2 152 29 29 LYS HE3 H 2.852 0.005 2 153 29 29 LYS HG2 H 1.319 0.015 2 154 29 29 LYS HG3 H 1.319 0.015 2 155 30 30 CYS H H 8.541 0.005 1 156 30 30 CYS HA H 5.699 0.005 1 157 30 30 CYS HB2 H 2.950 0.005 2 158 30 30 CYS HB3 H 2.665 0.002 2 159 31 31 VAL H H 9.515 0.002 1 160 31 31 VAL HA H 4.955 0.005 1 161 31 31 VAL HB H 2.284 0.007 1 162 31 31 VAL HG1 H 0.857 0.001 . 163 31 31 VAL HG2 H 0.740 0.004 . 164 32 32 PRO HB2 H 2.333 0.005 2 165 32 32 PRO HB3 H 2.058 0.005 2 166 32 32 PRO HD2 H 3.810 0.005 2 167 32 32 PRO HD3 H 3.640 0.007 2 168 32 32 PRO HG2 H 1.940 0.005 2 169 32 32 PRO HG3 H 1.940 0.005 2 170 33 33 TYR H H 8.262 0.005 1 171 33 33 TYR HA H 4.247 0.005 1 172 33 33 TYR HB2 H 3.109 0.005 2 173 33 33 TYR HB3 H 2.905 0.005 2 174 33 33 TYR HD1 H 7.223 0.005 3 175 33 33 TYR HD2 H 7.223 0.005 3 176 33 33 TYR HE1 H 6.732 0.005 3 177 33 33 TYR HE2 H 6.732 0.005 3 stop_ save_