data_17987 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; New tricks of an old fold: structural versatility of scorpion toxins with common cysteine spacing ; _BMRB_accession_number 17987 _BMRB_flat_file_name bmr17987.str _Entry_type original _Submission_date 2011-10-09 _Accession_date 2011-10-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Structure of the recombinant Ts16' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'del Rio-Portilla' F. . . 2 Saucedo A. L. . 3 Flores-Solis D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 178 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-29 update BMRB 'update entry citation' 2012-01-18 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'New tricks of an old pattern: structural versatility of scorpion toxins with common cysteine spacing.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22238341 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Saucedo 'Alma Leticia' . . 2 Flores-Solis David . . 3 'Rodriguez de la Vega' Ricardo C. . 4 Ramirez-Cordero Belen . . 5 Hernandez-Lopez Rogelio . . 6 Cano-Sanchez Patricia . . 7 'Noriega Navarro' Roxana . . 8 Garcia-Valdes Jesus . . 9 Coronas-Valderrama Fredy . . 10 'de Roodt' Adolfo . . 11 Brieba Luis G. . 12 'Domingos Possani' Lourival . . 13 'del Rio-Portilla' Federico . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12321 _Page_last 12330 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Ts16 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Ts16 $Ts16 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_Ts16 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ts16 _Molecular_mass 3460.127 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; GSGCMKEYCAGQCRGKVSQD YCLKHCKCIPR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 GLY 4 4 CYS 5 5 MET 6 6 LYS 7 7 GLU 8 8 TYR 9 9 CYS 10 10 ALA 11 11 GLY 12 12 GLN 13 13 CYS 14 14 ARG 15 15 GLY 16 16 LYS 17 17 VAL 18 18 SER 19 19 GLN 20 20 ASP 21 21 TYR 22 22 CYS 23 23 LEU 24 24 LYS 25 25 HIS 26 26 CYS 27 27 LYS 28 28 CYS 29 29 ILE 30 30 PRO 31 31 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-16 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 2LO7 "Ts16 Nmr Solution Structure" 100.00 31 100.00 100.00 1.36e-12 SP P86271 "RecName: Full=Toxin Ts16; AltName: Full=Tityustoxin-16 [Tityus serrulatus]" 93.55 29 100.00 100.00 3.32e-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 _Strain _Details $Ts16 'Brazilian scorpion' 6887 Eukaryota Metazoa Tityus serrulatus Ts16 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 $Ts16 'recombinant technology' . Escherichia coli . 'Modified 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 $Ts16 1.4 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 Kollm' . . 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_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _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_ save_NOESY_4 _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 3.5 . 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 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 Ts16 _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 8.253 0.000 1 2 2 2 SER HA H 4.033 0.000 1 3 2 2 SER HB2 H 3.977 0.000 2 4 2 2 SER HB3 H 4.031 0.001 2 5 3 3 GLY H H 8.377 0.001 1 6 3 3 GLY HA2 H 3.862 0.001 2 7 3 3 GLY HA3 H 4.162 0.001 2 8 4 4 CYS H H 8.369 0.001 1 9 4 4 CYS HA H 4.908 0.000 1 10 4 4 CYS HB2 H 3.065 0.001 2 11 4 4 CYS HB3 H 3.160 0.000 2 12 5 5 MET H H 8.524 0.001 1 13 5 5 MET HA H 4.571 0.002 1 14 5 5 MET HB2 H 2.126 0.002 2 15 5 5 MET HB3 H 2.374 0.002 2 16 5 5 MET HG2 H 2.647 0.002 2 17 5 5 MET HG3 H 2.775 0.001 2 18 6 6 LYS H H 8.857 0.001 1 19 6 6 LYS HA H 3.832 0.003 1 20 6 6 LYS HB2 H 1.844 0.001 2 21 6 6 LYS HB3 H 1.908 0.001 2 22 6 6 LYS HG2 H 1.494 0.003 2 23 6 6 LYS HG3 H 1.494 0.003 2 24 6 6 LYS HD2 H 1.716 0.003 2 25 6 6 LYS HD3 H 1.716 0.003 2 26 6 6 LYS HE2 H 2.857 0.000 2 27 6 6 LYS HE3 H 2.857 0.000 2 28 7 7 GLU H H 8.881 0.001 1 29 7 7 GLU HA H 4.115 0.003 1 30 7 7 GLU HB2 H 2.156 0.003 2 31 7 7 GLU HB3 H 2.546 0.006 2 32 7 7 GLU HG2 H 2.080 0.006 2 33 7 7 GLU HG3 H 2.080 0.006 2 34 8 8 TYR H H 7.182 0.002 1 35 8 8 TYR HA H 4.293 0.001 1 36 8 8 TYR HB2 H 3.238 0.001 2 37 8 8 TYR HB3 H 3.093 0.003 2 38 8 8 TYR HD1 H 7.078 0.002 3 39 8 8 TYR HD2 H 7.078 0.002 3 40 8 8 TYR HE1 H 6.736 0.001 3 41 8 8 TYR HE2 H 6.736 0.001 3 42 9 9 CYS H H 8.072 0.002 1 43 9 9 CYS HA H 4.239 0.002 1 44 9 9 CYS HB2 H 2.854 0.002 2 45 9 9 CYS HB3 H 2.924 0.003 2 46 10 10 ALA H H 8.686 0.002 1 47 10 10 ALA HA H 4.151 0.002 1 48 10 10 ALA HB H 1.388 0.001 . 49 11 11 GLY H H 7.340 0.003 1 50 11 11 GLY HA2 H 3.840 0.001 2 51 11 11 GLY HA3 H 4.112 0.001 2 52 12 12 GLN H H 7.511 0.003 1 53 12 12 GLN HA H 4.217 0.005 1 54 12 12 GLN HB2 H 1.604 0.002 2 55 12 12 GLN HG2 H 1.903 0.005 2 56 12 12 GLN HG3 H 2.001 0.004 2 57 12 12 GLN HE21 H 6.781 0.000 2 58 12 12 GLN HE22 H 7.137 0.000 2 59 13 13 CYS H H 7.719 0.002 1 60 13 13 CYS HA H 5.060 0.000 1 61 13 13 CYS HB2 H 2.517 0.001 2 62 13 13 CYS HB3 H 3.313 0.002 2 63 14 14 ARG H H 8.736 0.001 1 64 14 14 ARG HA H 4.521 0.000 1 65 14 14 ARG HB2 H 1.816 0.001 2 66 14 14 ARG HB3 H 1.816 0.001 2 67 14 14 ARG HG2 H 1.593 0.001 2 68 14 14 ARG HG3 H 1.684 0.002 2 69 14 14 ARG HD2 H 3.211 0.000 2 70 14 14 ARG HD3 H 3.211 0.000 2 71 15 15 GLY H H 8.478 0.001 1 72 15 15 GLY HA2 H 3.775 0.001 2 73 15 15 GLY HA3 H 4.381 0.000 2 74 16 16 LYS H H 8.335 0.003 1 75 16 16 LYS HA H 3.903 0.001 1 76 16 16 LYS HB2 H 1.815 0.003 2 77 16 16 LYS HB3 H 1.883 0.001 2 78 16 16 LYS HG2 H 1.432 0.001 2 79 16 16 LYS HG3 H 1.508 0.000 2 80 16 16 LYS HD2 H 1.718 0.000 2 81 16 16 LYS HD3 H 1.718 0.000 2 82 16 16 LYS HE2 H 3.026 0.000 2 83 16 16 LYS HE3 H 3.026 0.000 2 84 17 17 VAL H H 8.131 0.003 1 85 17 17 VAL HA H 3.823 0.004 1 86 17 17 VAL HB H 2.011 0.002 1 87 17 17 VAL HG1 H 0.991 0.001 . 88 17 17 VAL HG2 H 1.096 0.003 . 89 18 18 SER H H 8.515 0.005 1 90 18 18 SER HA H 4.265 0.002 1 91 18 18 SER HB2 H 3.932 0.003 2 92 18 18 SER HB3 H 4.008 0.003 2 93 19 19 GLN H H 8.404 0.003 1 94 19 19 GLN HA H 3.645 0.003 1 95 19 19 GLN HB2 H 2.146 0.002 2 96 19 19 GLN HB3 H 1.950 0.004 2 97 19 19 GLN HG2 H 2.290 0.003 2 98 19 19 GLN HG3 H 2.478 0.004 2 99 19 19 GLN HE21 H 7.418 0.005 2 100 19 19 GLN HE22 H 6.810 0.002 2 101 20 20 ASP H H 8.775 0.003 1 102 20 20 ASP HA H 4.518 0.003 1 103 20 20 ASP HB2 H 2.924 0.003 2 104 20 20 ASP HB3 H 3.123 0.007 2 105 21 21 TYR H H 8.191 0.003 1 106 21 21 TYR HA H 4.358 0.004 1 107 21 21 TYR HB2 H 3.246 0.004 2 108 21 21 TYR HB3 H 3.510 0.003 2 109 21 21 TYR HD1 H 7.347 0.003 3 110 21 21 TYR HD2 H 7.347 0.003 3 111 21 21 TYR HE1 H 6.449 0.001 3 112 21 21 TYR HE2 H 6.449 0.001 3 113 22 22 CYS H H 8.698 0.001 1 114 22 22 CYS HA H 4.588 0.006 1 115 22 22 CYS HB2 H 3.342 0.001 2 116 22 22 CYS HB3 H 3.622 0.001 2 117 23 23 LEU H H 8.254 0.001 1 118 23 23 LEU HA H 4.150 0.001 1 119 23 23 LEU HB2 H 2.127 0.000 2 120 23 23 LEU HB3 H 2.007 0.003 2 121 23 23 LEU HG H 1.586 0.001 1 122 23 23 LEU HD1 H 0.852 0.003 . 123 23 23 LEU HD2 H 1.014 0.005 . 124 24 24 LYS H H 6.923 0.001 1 125 24 24 LYS HA H 4.337 0.006 1 126 24 24 LYS HB2 H 1.437 0.002 2 127 24 24 LYS HB3 H 1.565 0.000 2 128 24 24 LYS HG2 H 1.264 0.002 2 129 24 24 LYS HG3 H 1.319 0.001 2 130 24 24 LYS HD2 H 1.153 0.001 2 131 24 24 LYS HD3 H 1.153 0.001 2 132 24 24 LYS HE2 H 2.957 0.000 2 133 24 24 LYS HE3 H 2.957 0.000 2 134 25 25 HIS H H 8.220 0.000 1 135 25 25 HIS HA H 4.725 0.002 1 136 25 25 HIS HB2 H 2.484 0.001 2 137 25 25 HIS HB3 H 3.261 0.001 2 138 25 25 HIS HD2 H 6.128 0.001 1 139 25 25 HIS HE1 H 7.346 0.001 1 140 26 26 CYS H H 10.134 0.002 1 141 26 26 CYS HA H 4.535 0.001 1 142 26 26 CYS HB2 H 3.333 0.001 2 143 26 26 CYS HB3 H 3.423 0.000 2 144 27 27 LYS H H 7.319 0.001 1 145 27 27 LYS HA H 4.732 0.001 1 146 27 27 LYS HB2 H 1.768 0.003 2 147 27 27 LYS HB3 H 2.141 0.001 2 148 27 27 LYS HG2 H 1.477 0.000 2 149 27 27 LYS HG3 H 1.477 0.000 2 150 27 27 LYS HD2 H 1.568 0.004 2 151 27 27 LYS HD3 H 1.568 0.004 2 152 27 27 LYS HE2 H 3.078 0.000 2 153 27 27 LYS HE3 H 3.078 0.000 2 154 28 28 CYS H H 8.569 0.001 1 155 28 28 CYS HA H 4.840 0.000 1 156 28 28 CYS HB2 H 2.558 0.000 2 157 28 28 CYS HB3 H 3.268 0.008 2 158 29 29 ILE H H 7.468 0.002 1 159 29 29 ILE HA H 3.613 0.005 1 160 29 29 ILE HB H 1.432 0.001 1 161 29 29 ILE HG12 H 0.961 0.003 . 162 29 29 ILE HG13 H 0.961 0.003 . 163 29 29 ILE HG2 H 0.764 0.002 . 164 29 29 ILE HD1 H 0.689 0.001 . 165 30 30 PRO HA H 4.305 0.001 1 166 30 30 PRO HB2 H 2.190 0.004 2 167 30 30 PRO HB3 H 2.190 0.004 2 168 30 30 PRO HG2 H 1.822 0.002 2 169 30 30 PRO HG3 H 1.822 0.002 2 170 30 30 PRO HD2 H 3.380 0.004 2 171 30 30 PRO HD3 H 3.380 0.004 2 172 31 31 ARG H H 8.099 0.003 1 173 31 31 ARG HA H 4.236 0.001 1 174 31 31 ARG HB2 H 1.848 0.003 2 175 31 31 ARG HG2 H 1.644 0.001 2 176 31 31 ARG HG3 H 1.761 0.004 2 177 31 31 ARG HD2 H 3.207 0.004 2 178 31 31 ARG HD3 H 3.207 0.004 2 stop_ save_