data_25122 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR SOLUTION STRUCTURE OF SCORPION VENOM TOXIN Ts11 (TsPep1) FROM Tityus serrulatus ; _BMRB_accession_number 25122 _BMRB_flat_file_name bmr25122.str _Entry_type original _Submission_date 2014-08-01 _Accession_date 2014-08-01 _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 Maiti M. . . 2 Lescrinier E. . . 3 Herdewijn P. . . 4 Cremonez C. M. . 5 Peigneur S. . . 6 Cassoli J. S. . 7 Dutra A. A.A. . 8 Waelkens E. . . 9 Pimenta A. M.C. . 10 'De Lima' M. H. . 11 Tytgat J. . . 12 Arantes E. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 150 "13C chemical shifts" 72 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-08-24 original BMRB . stop_ _Original_release_date 2015-08-24 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and functional elucidation of peptides Ts11 and Ts12 shows evidence for a novel subfamily of scorpion venom toxins ; _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 Cremonez C. M. . 2 Maiti M. . . 3 Peigneur S. . . 4 Cassoli J. S. . 5 Dutra A. A.A. . 6 Waelkens E. . . 7 Lescrinier E. . . 8 Herdewijn P. . . 9 Pimenta A. M.C. . 10 'De Lima' M. H. . 11 Tytgat J. . . 12 Arantes E. C. . stop_ _Journal_abbreviation 'Not known' _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 'SCORPION VENOM TOXIN Ts11 (TsPep1) FROM Tity' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TOXIN Ts11' $TOXIN_Ts11 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_TOXIN_Ts11 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TOXIN_Ts11 _Molecular_mass 2951.483 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; KPKCGLCRYRCCSGGCSSGK CVNGACDCS ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 PRO 3 LYS 4 CYS 5 GLY 6 LEU 7 CYS 8 ARG 9 TYR 10 ARG 11 CYS 12 CYS 13 SER 14 GLY 15 GLY 16 CYS 17 SER 18 SER 19 GLY 20 LYS 21 CYS 22 VAL 23 ASN 24 GLY 25 ALA 26 CYS 27 ASP 28 CYS 29 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MSF "Nmr Solution Structure Of Scorpion Venom Toxin Ts11 (tspep1) From Tityus Serrulatus" 100.00 29 100.00 100.00 5.18e-09 SP P0C174 "RecName: Full=Peptide TsPep1; AltName: Full=Ts11" 100.00 29 100.00 100.00 5.18e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TOXIN_Ts11 '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 _Details $TOXIN_Ts11 'purified from the natural source' . . . . . 'NATIVE TOXIN, PURIFIED FROM VENOM' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1 MG FOLDED TOXIN Ts11, 200 MICROL' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $TOXIN_Ts11 1.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'SCHWIETERS, KUSZEWSKI, TJ' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample save_ save_2D_1H-13C_HSQC_aromatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'The ionic strength is not defined.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 278 . 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 C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 'TOXIN Ts11' _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 LYS HA H 4.374 0.020 1 2 1 1 LYS HB2 H 1.949 0.020 1 3 1 1 LYS HB3 H 1.949 0.020 1 4 1 1 LYS HG2 H 1.532 0.020 1 5 1 1 LYS HG3 H 1.532 0.020 1 6 1 1 LYS HD2 H 1.735 0.020 1 7 1 1 LYS HD3 H 1.735 0.020 1 8 1 1 LYS HE2 H 3.027 0.020 1 9 1 1 LYS HE3 H 3.027 0.020 1 10 1 1 LYS HZ H 7.657 0.020 1 11 1 1 LYS CA C 54.518 0.3 1 12 1 1 LYS CB C 32.212 0.3 1 13 1 1 LYS CG C 23.798 0.3 1 14 1 1 LYS CD C 29.326 0.3 1 15 1 1 LYS CE C 41.968 0.3 1 16 2 2 PRO HA H 4.497 0.020 1 17 2 2 PRO HB2 H 2.367 0.020 2 18 2 2 PRO HB3 H 1.838 0.020 2 19 2 2 PRO HG2 H 2.017 0.020 1 20 2 2 PRO HG3 H 2.017 0.020 1 21 2 2 PRO HD2 H 3.787 0.020 2 22 2 2 PRO HD3 H 3.590 0.020 2 23 2 2 PRO CA C 63.150 0.3 1 24 2 2 PRO CB C 32.484 0.3 1 25 2 2 PRO CG C 27.606 0.3 1 26 2 2 PRO CD C 50.749 0.3 1 27 3 3 LYS H H 8.726 0.020 1 28 3 3 LYS HA H 4.334 0.020 1 29 3 3 LYS HB2 H 1.739 0.020 2 30 3 3 LYS HB3 H 1.665 0.020 2 31 3 3 LYS HG2 H 1.455 0.020 2 32 3 3 LYS HG3 H 1.338 0.020 2 33 3 3 LYS HD2 H 1.595 0.020 1 34 3 3 LYS HD3 H 1.595 0.020 1 35 3 3 LYS HE2 H 2.902 0.020 1 36 3 3 LYS HE3 H 2.902 0.020 1 37 3 3 LYS HZ H 7.603 0.020 1 38 3 3 LYS CA C 56.331 0.3 1 39 3 3 LYS CB C 33.376 0.3 1 40 3 3 LYS CG C 25.000 0.3 1 41 3 3 LYS CD C 29.196 0.3 1 42 3 3 LYS CE C 42.064 0.3 1 43 4 4 CYS H H 8.164 0.020 1 44 4 4 CYS HA H 5.230 0.020 1 45 4 4 CYS HB2 H 3.022 0.020 1 46 4 4 CYS HB3 H 3.022 0.020 1 47 4 4 CYS CA C 53.995 0.3 1 48 4 4 CYS CB C 45.331 0.3 1 49 5 5 GLY H H 9.544 0.020 1 50 5 5 GLY HA2 H 4.359 0.020 2 51 5 5 GLY HA3 H 4.209 0.020 2 52 5 5 GLY CA C 48.681 0.3 1 53 6 6 LEU H H 6.355 0.020 1 54 6 6 LEU HA H 4.704 0.020 1 55 6 6 LEU HB2 H 1.483 0.020 2 56 6 6 LEU HB3 H 0.904 0.020 2 57 6 6 LEU HG H 1.333 0.020 1 58 6 6 LEU HD1 H 0.604 0.020 2 59 6 6 LEU HD2 H 0.753 0.020 2 60 6 6 LEU CA C 52.646 0.3 1 61 6 6 LEU CB C 42.987 0.3 1 62 6 6 LEU CG C 27.236 0.3 1 63 6 6 LEU CD1 C 25.128 0.3 1 64 6 6 LEU CD2 C 22.715 0.3 1 65 7 7 CYS H H 8.277 0.020 1 66 7 7 CYS HA H 4.077 0.020 1 67 7 7 CYS HB2 H 3.060 0.020 2 68 7 7 CYS HB3 H 2.746 0.020 2 69 7 7 CYS CA C 57.158 0.3 1 70 7 7 CYS CB C 38.748 0.3 1 71 8 8 ARG H H 9.053 0.020 1 72 8 8 ARG HA H 3.844 0.020 1 73 8 8 ARG HB2 H 2.344 0.020 2 74 8 8 ARG HB3 H 1.956 0.020 2 75 8 8 ARG HG2 H 1.622 0.020 1 76 8 8 ARG HG3 H 1.622 0.020 1 77 8 8 ARG HD2 H 3.223 0.020 1 78 8 8 ARG HD3 H 3.223 0.020 1 79 8 8 ARG CA C 59.504 0.3 1 80 8 8 ARG CB C 27.840 0.3 1 81 8 8 ARG CG C 28.289 0.3 1 82 8 8 ARG CD C 43.377 0.3 1 83 9 9 TYR H H 8.548 0.020 1 84 9 9 TYR HA H 4.762 0.020 1 85 9 9 TYR HB2 H 3.175 0.020 1 86 9 9 TYR HB3 H 3.175 0.020 1 87 9 9 TYR HD1 H 7.069 0.020 1 88 9 9 TYR HD2 H 7.069 0.020 1 89 9 9 TYR HE1 H 6.827 0.020 1 90 9 9 TYR HE2 H 6.827 0.020 1 91 9 9 TYR CA C 56.807 0.3 1 92 9 9 TYR CB C 39.997 0.3 1 93 9 9 TYR CD1 C 132.746 0.3 1 94 9 9 TYR CD2 C 132.746 0.3 1 95 9 9 TYR CE1 C 118.100 0.3 1 96 9 9 TYR CE2 C 118.100 0.3 1 97 10 10 ARG H H 8.678 0.020 1 98 10 10 ARG HA H 4.819 0.020 1 99 10 10 ARG HB2 H 2.045 0.020 1 100 10 10 ARG HB3 H 2.045 0.020 1 101 10 10 ARG HG2 H 1.978 0.020 2 102 10 10 ARG HG3 H 1.804 0.020 2 103 10 10 ARG HD2 H 3.296 0.020 1 104 10 10 ARG HD3 H 3.296 0.020 1 105 10 10 ARG CB C 30.284 0.3 1 106 10 10 ARG CG C 26.466 0.3 1 107 10 10 ARG CD C 43.384 0.3 1 108 11 11 CYS H H 7.889 0.020 1 109 11 11 CYS HA H 4.384 0.020 1 110 11 11 CYS HB2 H 3.247 0.020 2 111 11 11 CYS HB3 H 3.170 0.020 2 112 11 11 CYS CA C 55.732 0.3 1 113 11 11 CYS CB C 40.017 0.3 1 114 12 12 CYS H H 9.242 0.020 1 115 12 12 CYS HB2 H 3.346 0.020 2 116 12 12 CYS HB3 H 2.878 0.020 2 117 12 12 CYS CB C 39.225 0.3 1 118 13 13 SER H H 9.390 0.020 1 119 13 13 SER HA H 4.084 0.020 1 120 13 13 SER HB2 H 3.990 0.020 2 121 13 13 SER HB3 H 3.848 0.020 2 122 13 13 SER CA C 59.982 0.3 1 123 13 13 SER CB C 61.752 0.3 1 124 14 14 GLY H H 8.245 0.020 1 125 14 14 GLY HA2 H 4.015 0.020 2 126 14 14 GLY HA3 H 4.010 0.020 2 127 14 14 GLY CA C 44.893 0.3 1 128 15 15 GLY H H 7.870 0.020 1 129 15 15 GLY HA2 H 4.222 0.020 2 130 15 15 GLY HA3 H 4.059 0.020 2 131 15 15 GLY CA C 44.309 0.3 1 132 16 16 CYS H H 8.751 0.020 1 133 16 16 CYS HA H 4.865 0.020 1 134 16 16 CYS HB2 H 3.190 0.020 2 135 16 16 CYS HB3 H 2.448 0.020 2 136 16 16 CYS CB C 46.306 0.3 1 137 17 17 SER H H 9.676 0.020 1 138 17 17 SER HA H 4.370 0.020 1 139 17 17 SER HB2 H 3.900 0.020 1 140 17 17 SER HB3 H 3.900 0.020 1 141 17 17 SER CA C 60.383 0.3 1 142 17 17 SER CB C 63.143 0.3 1 143 18 18 SER H H 7.584 0.020 1 144 18 18 SER HA H 4.588 0.020 1 145 18 18 SER HB2 H 3.844 0.020 2 146 18 18 SER HB3 H 3.675 0.020 2 147 18 18 SER CA C 58.071 0.3 1 148 18 18 SER CB C 65.980 0.3 1 149 19 19 GLY H H 8.248 0.020 1 150 19 19 GLY HA2 H 4.030 0.020 2 151 19 19 GLY HA3 H 3.804 0.020 2 152 19 19 GLY CA C 45.178 0.3 1 153 20 20 LYS H H 8.045 0.020 1 154 20 20 LYS HA H 4.617 0.020 1 155 20 20 LYS HB2 H 1.750 0.020 2 156 20 20 LYS HB3 H 1.683 0.020 2 157 20 20 LYS HG2 H 1.389 0.020 1 158 20 20 LYS HG3 H 1.389 0.020 1 159 20 20 LYS HD2 H 1.637 0.020 1 160 20 20 LYS HD3 H 1.637 0.020 1 161 20 20 LYS HE2 H 2.942 0.020 1 162 20 20 LYS HE3 H 2.942 0.020 1 163 20 20 LYS HZ H 7.600 0.020 1 164 20 20 LYS CA C 53.902 0.3 1 165 20 20 LYS CB C 35.978 0.3 1 166 20 20 LYS CG C 24.528 0.3 1 167 20 20 LYS CD C 29.250 0.3 1 168 20 20 LYS CE C 42.153 0.3 1 169 21 21 CYS H H 9.289 0.020 1 170 21 21 CYS HA H 4.518 0.020 1 171 21 21 CYS HB2 H 3.080 0.020 2 172 21 21 CYS HB3 H 2.819 0.020 2 173 21 21 CYS CA C 58.036 0.3 1 174 21 21 CYS CB C 40.579 0.3 1 175 22 22 VAL H H 9.531 0.020 1 176 22 22 VAL HA H 4.274 0.020 1 177 22 22 VAL HB H 2.030 0.020 1 178 22 22 VAL HG1 H 0.964 0.020 1 179 22 22 VAL HG2 H 0.964 0.020 1 180 22 22 VAL CA C 62.232 0.3 1 181 22 22 VAL CB C 34.834 0.3 1 182 22 22 VAL CG1 C 20.867 0.3 1 183 22 22 VAL CG2 C 20.867 0.3 1 184 23 23 ASN H H 9.697 0.020 1 185 23 23 ASN HA H 4.383 0.020 1 186 23 23 ASN HB2 H 3.119 0.020 2 187 23 23 ASN HB3 H 2.800 0.020 2 188 23 23 ASN HD21 H 7.006 0.020 1 189 23 23 ASN HD22 H 7.812 0.020 1 190 23 23 ASN CA C 54.267 0.3 1 191 23 23 ASN CB C 37.274 0.3 1 192 24 24 GLY H H 8.451 0.020 1 193 24 24 GLY HA2 H 4.170 0.020 2 194 24 24 GLY HA3 H 3.577 0.020 2 195 24 24 GLY CA C 46.215 0.3 1 196 25 25 ALA H H 8.037 0.020 1 197 25 25 ALA HA H 5.070 0.020 1 198 25 25 ALA HB H 1.209 0.020 1 199 25 25 ALA CB C 22.146 0.3 1 200 26 26 CYS H H 8.901 0.020 1 201 26 26 CYS HA H 4.752 0.020 1 202 26 26 CYS HB2 H 3.430 0.020 2 203 26 26 CYS HB3 H 2.926 0.020 2 204 26 26 CYS CA C 55.273 0.3 1 205 26 26 CYS CB C 40.496 0.3 1 206 27 27 ASP H H 9.766 0.020 1 207 27 27 ASP HA H 4.886 0.020 1 208 27 27 ASP HB2 H 3.136 0.020 2 209 27 27 ASP HB3 H 2.830 0.020 2 210 27 27 ASP CB C 40.549 0.3 1 211 28 28 CYS H H 9.651 0.020 1 212 28 28 CYS HA H 4.762 0.020 1 213 28 28 CYS HB2 H 3.669 0.020 2 214 28 28 CYS HB3 H 3.059 0.020 2 215 28 28 CYS CA C 53.834 0.3 1 216 28 28 CYS CB C 41.376 0.3 1 217 29 29 SER H H 8.585 0.020 1 218 29 29 SER HA H 4.322 0.020 1 219 29 29 SER HB2 H 3.957 0.020 1 220 29 29 SER HB3 H 3.957 0.020 1 221 29 29 SER CA C 59.527 0.3 1 222 29 29 SER CB C 63.903 0.3 1 stop_ save_