data_18513 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; RECOMBINANT TAMAPIN NMR solution structure. ; _BMRB_accession_number 18513 _BMRB_flat_file_name bmr18513.str _Entry_type original _Submission_date 2012-06-08 _Accession_date 2012-06-08 _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 . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 181 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 18512 'GS-TAMAPIN DELETION 4N,5L' stop_ _Original_release_date 2013-12-09 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural change due to deletion of two residues in GS-tamapin' _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 Ramirez-Cordero B. . . 2 Flores-Solis D. . . 3 Saucedo A. L. . 4 Hernandez-Lupez R. . . 5 Cano-Sanchez P. . . 6 Chavez-Uribe I. . . 7 'del Rio-Portilla' F. . . stop_ _Journal_abbreviation 'to be published' _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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'recombinant tamapin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label recombinant-tamapin $recombinant-tamapin 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_recombinant-tamapin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common recombinant-tamapin _Molecular_mass 3470.188 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; AFCNLRRCELSCRSLGLLGK CIGEECKCVPY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 PHE 3 3 CYS 4 4 ASN 5 5 LEU 6 6 ARG 7 7 ARG 8 8 CYS 9 9 GLU 10 10 LEU 11 11 SER 12 12 CYS 13 13 ARG 14 14 SER 15 15 LEU 16 16 GLY 17 17 LEU 18 18 LEU 19 19 GLY 20 20 LYS 21 21 CYS 22 22 ILE 23 23 GLY 24 24 GLU 25 25 GLU 26 26 CYS 27 27 LYS 28 28 CYS 29 29 VAL 30 30 PRO 31 31 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-14 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 17227 GS-alfa-Ktx5.4_SCORPION_TOXIN 100.00 33 100.00 100.00 1.34e-11 PDB 2KY3 "Solution Structure Of Gs-alfa-ktx5.4 Synthetic Scorpion Like" 96.77 33 100.00 100.00 1.42e-10 PDB 2LU9 "Nmr Solution Structure Of Recombinant Tamapin" 96.77 31 100.00 100.00 1.62e-10 SP P59869 "RecName: Full=Potassium channel toxin alpha-KTx 5.4; AltName: Full=Tamapin" 100.00 31 100.00 100.00 1.35e-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 _Details $recombinant-tamapin 'Indian red scorpion' 34647 Eukaryota Metazoa Mesobuthus tamulus Venom 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 $recombinant-tamapin 'purified from natural source' . Escherichia coli 'Rosetta gami' pET32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details 'buffer NA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $recombinant-tamapin 0.8 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQFCOSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQFCOSY _Sample_label $sample save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 DQFCOSY TOCSY NOESY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name recombinant-tamapin _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 ALA HA H 3.664 0.003 1 2 1 1 ALA HB H 1.186 0.003 1 3 1 1 ALA H H 8.378 0.003 1 4 2 2 PHE H H 8.466 0.003 1 5 2 2 PHE HA H 4.688 0.003 1 6 2 2 PHE HB2 H 3.075 0.003 2 7 2 2 PHE HB3 H 3.004 0.003 2 8 2 2 PHE HD1 H 7.375 0.003 3 9 2 2 PHE HD2 H 7.375 0.003 3 10 2 2 PHE HE1 H 7.243 0.003 3 11 2 2 PHE HE2 H 7.243 0.003 3 12 3 3 CYS H H 8.244 0.003 1 13 3 3 CYS HA H 4.388 0.003 1 14 3 3 CYS HB2 H 2.781 0.003 2 15 3 3 CYS HB3 H 2.673 0.003 2 16 4 4 ASN H H 8.692 0.003 1 17 4 4 ASN HA H 4.812 0.003 1 18 4 4 ASN HB2 H 2.874 0.003 2 19 4 4 ASN HB3 H 2.783 0.003 2 20 4 4 ASN HD21 H 7.057 0.003 2 21 4 4 ASN HD22 H 7.875 0.003 2 22 5 5 LEU H H 8.793 0.003 1 23 5 5 LEU HA H 3.979 0.003 1 24 5 5 LEU HB2 H 1.777 0.003 2 25 5 5 LEU HB3 H 1.568 0.003 2 26 5 5 LEU HG H 1.492 0.003 1 27 5 5 LEU HD1 H 0.945 0.003 1 28 6 6 ARG H H 8.302 0.003 1 29 6 6 ARG HA H 4.077 0.003 1 30 6 6 ARG HB2 H 1.936 0.003 2 31 6 6 ARG HB3 H 1.772 0.003 2 32 6 6 ARG HG2 H 1.675 0.003 2 33 6 6 ARG HG3 H 1.675 0.003 2 34 6 6 ARG HD2 H 3.292 0.003 2 35 6 6 ARG HD3 H 3.292 0.003 2 36 6 6 ARG HE H 7.292 0.003 1 37 7 7 ARG H H 7.997 0.003 1 38 7 7 ARG HA H 4.022 0.003 1 39 7 7 ARG HB2 H 1.932 0.003 2 40 7 7 ARG HB3 H 1.846 0.003 2 41 7 7 ARG HG2 H 1.667 0.003 2 42 7 7 ARG HG3 H 1.667 0.003 2 43 7 7 ARG HD2 H 3.271 0.003 2 44 7 7 ARG HD3 H 3.271 0.003 2 45 7 7 ARG HE H 7.286 0.003 1 46 8 8 CYS H H 8.695 0.003 1 47 8 8 CYS HA H 4.628 0.003 1 48 8 8 CYS HB2 H 3.189 0.003 2 49 8 8 CYS HB3 H 2.779 0.003 2 50 9 9 GLU H H 9.049 0.003 1 51 9 9 GLU HA H 3.802 0.003 1 52 9 9 GLU HB2 H 2.402 0.003 2 53 9 9 GLU HB3 H 2.080 0.003 2 54 9 9 GLU HG2 H 2.652 0.003 2 55 9 9 GLU HG3 H 2.575 0.003 2 56 10 10 LEU H H 8.094 0.003 1 57 10 10 LEU HA H 4.093 0.003 1 58 10 10 LEU HB2 H 1.904 0.003 2 59 10 10 LEU HB3 H 1.835 0.003 2 60 10 10 LEU HG H 1.688 0.003 1 61 10 10 LEU HD1 H 0.919 0.003 1 62 11 11 SER H H 8.451 0.003 1 63 11 11 SER HA H 4.297 0.003 1 64 11 11 SER HB2 H 4.028 0.003 2 65 11 11 SER HB3 H 4.028 0.003 2 66 12 12 CYS H H 8.280 0.003 1 67 12 12 CYS HA H 4.487 0.003 1 68 12 12 CYS HB2 H 2.389 0.003 2 69 12 12 CYS HB3 H 2.389 0.003 2 70 13 13 ARG H H 8.321 0.003 1 71 13 13 ARG HA H 4.482 0.003 1 72 13 13 ARG HB2 H 2.235 0.003 2 73 13 13 ARG HB3 H 2.091 0.003 2 74 13 13 ARG HG2 H 1.843 0.003 2 75 13 13 ARG HG3 H 1.843 0.003 2 76 13 13 ARG HD2 H 3.281 0.003 2 77 13 13 ARG HD3 H 3.281 0.003 2 78 13 13 ARG HE H 7.260 0.003 1 79 14 14 SER H H 7.714 0.003 1 80 14 14 SER HA H 4.384 0.003 1 81 14 14 SER HB2 H 4.072 0.003 2 82 14 14 SER HB3 H 4.072 0.003 2 83 15 15 LEU H H 7.395 0.003 1 84 15 15 LEU HA H 4.552 0.003 1 85 15 15 LEU HB2 H 1.843 0.003 2 86 15 15 LEU HB3 H 1.843 0.003 2 87 15 15 LEU HG H 1.752 0.003 1 88 15 15 LEU HD1 H 1.001 0.003 1 89 15 15 LEU HD2 H 0.875 0.003 1 90 16 16 GLY H H 8.161 0.003 1 91 16 16 GLY HA2 H 4.149 0.003 2 92 16 16 GLY HA3 H 3.979 0.003 2 93 17 17 LEU H H 7.435 0.003 1 94 17 17 LEU HA H 4.655 0.003 1 95 17 17 LEU HB2 H 1.270 0.003 2 96 17 17 LEU HB3 H 1.270 0.003 2 97 17 17 LEU HG H 1.427 0.003 1 98 17 17 LEU HD2 H 0.732 0.003 1 99 18 18 LEU H H 8.630 0.003 1 100 18 18 LEU HA H 4.323 0.003 1 101 18 18 LEU HB2 H 1.440 0.003 2 102 18 18 LEU HB3 H 1.440 0.003 2 103 18 18 LEU HG H 1.258 0.003 1 104 18 18 LEU HD1 H 0.857 0.003 1 105 18 18 LEU HD2 H 0.732 0.003 1 106 19 19 GLY H H 8.039 0.003 1 107 19 19 GLY HA2 H 5.199 0.003 2 108 19 19 GLY HA3 H 2.970 0.003 2 109 20 20 LYS H H 8.847 0.003 1 110 20 20 LYS HA H 4.385 0.003 1 111 20 20 LYS HB2 H 1.650 0.003 2 112 20 20 LYS HB3 H 1.650 0.003 2 113 20 20 LYS HG2 H 1.267 0.003 2 114 20 20 LYS HG3 H 1.267 0.003 2 115 20 20 LYS HD2 H 1.526 0.003 2 116 20 20 LYS HD3 H 1.526 0.003 2 117 20 20 LYS HE2 H 2.849 0.003 2 118 20 20 LYS HE3 H 2.849 0.003 2 119 21 21 CYS H H 8.242 0.003 1 120 21 21 CYS HA H 5.288 0.003 1 121 21 21 CYS HB2 H 2.923 0.003 2 122 21 21 CYS HB3 H 2.832 0.003 2 123 22 22 ILE H H 9.030 0.003 1 124 22 22 ILE HA H 4.266 0.003 1 125 22 22 ILE HB H 1.802 0.003 1 126 22 22 ILE HG12 H 1.391 0.003 2 127 22 22 ILE HG13 H 1.094 0.003 2 128 22 22 ILE HG2 H 0.875 0.003 1 129 22 22 ILE HD1 H 0.787 0.003 1 130 23 23 GLY H H 9.026 0.003 1 131 23 23 GLY HA2 H 3.726 0.003 2 132 23 23 GLY HA3 H 3.936 0.003 2 133 24 24 GLU H H 8.856 0.003 1 134 24 24 GLU HA H 4.147 0.003 1 135 24 24 GLU HB2 H 1.968 0.003 2 136 24 24 GLU HB3 H 1.968 0.003 2 137 24 24 GLU HG2 H 2.251 0.003 2 138 24 24 GLU HG3 H 2.413 0.003 2 139 25 25 GLU H H 7.716 0.003 1 140 25 25 GLU HA H 4.527 0.003 1 141 25 25 GLU HB2 H 2.080 0.003 2 142 25 25 GLU HB3 H 1.990 0.003 2 143 25 25 GLU HG2 H 2.419 0.003 2 144 25 25 GLU HG3 H 2.388 0.003 2 145 26 26 CYS H H 8.670 0.003 1 146 26 26 CYS HA H 5.030 0.003 1 147 26 26 CYS HB2 H 3.050 0.003 2 148 26 26 CYS HB3 H 2.686 0.003 2 149 27 27 LYS H H 9.497 0.003 1 150 27 27 LYS HA H 4.664 0.003 1 151 27 27 LYS HB2 H 1.640 0.003 2 152 27 27 LYS HB3 H 1.719 0.003 2 153 27 27 LYS HG2 H 1.340 0.003 2 154 27 27 LYS HG3 H 1.340 0.003 2 155 27 27 LYS HD2 H 1.420 0.003 2 156 27 27 LYS HD3 H 1.420 0.003 2 157 27 27 LYS HE2 H 2.927 0.003 2 158 27 27 LYS HE3 H 2.927 0.003 2 159 28 28 CYS H H 8.533 0.003 1 160 28 28 CYS HA H 5.697 0.003 1 161 28 28 CYS HB2 H 2.936 0.003 2 162 28 28 CYS HB3 H 2.654 0.003 2 163 29 29 VAL H H 9.508 0.003 1 164 29 29 VAL HA H 4.935 0.003 1 165 29 29 VAL HB H 2.277 0.003 1 166 29 29 VAL HG1 H 0.838 0.003 1 167 29 29 VAL HG2 H 0.728 0.003 1 168 30 30 PRO HB2 H 2.317 0.003 2 169 30 30 PRO HB3 H 2.020 0.003 2 170 30 30 PRO HG2 H 1.907 0.003 2 171 30 30 PRO HG3 H 1.907 0.003 2 172 30 30 PRO HD2 H 3.798 0.003 2 173 30 30 PRO HD3 H 3.646 0.003 2 174 31 31 TYR H H 8.155 0.003 1 175 31 31 TYR HA H 4.212 0.003 1 176 31 31 TYR HB2 H 3.096 0.003 2 177 31 31 TYR HB3 H 2.899 0.003 2 178 31 31 TYR HD1 H 7.209 0.003 3 179 31 31 TYR HD2 H 7.209 0.003 3 180 31 31 TYR HE1 H 6.728 0.003 3 181 31 31 TYR HE2 H 6.728 0.003 3 stop_ save_