data_25419 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of -TRTX-Tp1a from the tarantula Thrixopelma pruriens ; _BMRB_accession_number 25419 _BMRB_flat_file_name bmr25419.str _Entry_type original _Submission_date 2015-01-08 _Accession_date 2015-01-08 _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 Rosengren 'K. Johan' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 207 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-18 update BMRB 'update entry citation' 2015-06-01 original author 'original release' stop_ _Original_release_date 2015-06-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification and Characterization of ProTx-III [ mu-TRTX-Tp1a], A New Voltage-Gated Sodium Channel Inhibitor from Venom of the Tarantula Thrixopelma Pruriens ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25979003 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cardoso Fernanda C. . 2 Dekan Zoltan . . 3 Rosengren 'K. Johan' . . 4 Erickson Andelain . . 5 Vetter Irina . . 6 Deuis Jennifer . . 7 Herzig Volker . . 8 Alewood Paul F. . 9 King Glenn F. . 10 Lewis Richard J. . stop_ _Journal_abbreviation 'Mol. Pharmacol.' _Journal_volume 88 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 291 _Page_last 303 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TRTX-Tp1a from the tarantula Thrixopelma pruriens' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3817.504 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; DCLKFGWKCNPRNDKCCSGL KCGSNHNWCKLHL ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 CYS 3 LEU 4 LYS 5 PHE 6 GLY 7 TRP 8 LYS 9 CYS 10 ASN 11 PRO 12 ARG 13 ASN 14 ASP 15 LYS 16 CYS 17 CYS 18 SER 19 GLY 20 LEU 21 LYS 22 CYS 23 GLY 24 SER 25 ASN 26 HIS 27 ASN 28 TRP 29 CYS 30 LYS 31 LEU 32 HIS 33 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'green velvet' 213387 Eukaryota Metazoa Thrixopelma pruriens 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 $entity 'chemical synthesis' . . . . . 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 $entity 0.4 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details 'Equipped with cryoprobe' 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_ 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 'ionic strength' 0 . M 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 water H 1 protons ppm 4.768 internal direct . . . 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 $CARA stop_ 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 entity _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 ASP HA H 4.262 0.002 . 2 1 1 ASP HB2 H 2.672 0.002 . 3 1 1 ASP HB3 H 2.834 0.002 . 4 2 2 CYS H H 8.525 0.002 . 5 2 2 CYS HA H 4.873 0.002 . 6 2 2 CYS HB2 H 3.069 0.002 . 7 2 2 CYS HB3 H 3.152 0.002 . 8 3 3 LEU H H 8.461 0.002 . 9 3 3 LEU HA H 4.224 0.002 . 10 3 3 LEU HB2 H 1.471 0.002 . 11 3 3 LEU HB3 H 1.789 0.002 . 12 3 3 LEU HG H 1.559 0.002 . 13 3 3 LEU HD1 H 1.042 0.002 . 14 3 3 LEU HD2 H 1.010 0.002 . 15 4 4 LYS H H 5.315 0.002 . 16 4 4 LYS HA H 3.644 0.002 . 17 4 4 LYS HB2 H 0.064 0.002 . 18 4 4 LYS HB3 H 1.502 0.002 . 19 4 4 LYS HG2 H 0.714 0.002 . 20 4 4 LYS HG3 H 0.714 0.002 . 21 4 4 LYS HD2 H 1.342 0.002 . 22 4 4 LYS HD3 H 1.342 0.002 . 23 4 4 LYS HE2 H 2.815 0.002 . 24 4 4 LYS HE3 H 2.815 0.002 . 25 5 5 PHE H H 8.145 0.002 . 26 5 5 PHE HA H 3.669 0.002 . 27 5 5 PHE HB2 H 2.723 0.002 . 28 5 5 PHE HB3 H 2.979 0.002 . 29 5 5 PHE HD1 H 7.031 0.002 . 30 5 5 PHE HD2 H 7.031 0.002 . 31 5 5 PHE HE1 H 7.374 0.002 . 32 5 5 PHE HE2 H 7.374 0.002 . 33 5 5 PHE HZ H 7.331 0.002 . 34 6 6 GLY H H 8.767 0.002 . 35 6 6 GLY HA2 H 3.807 0.002 . 36 6 6 GLY HA3 H 2.937 0.002 . 37 7 7 TRP H H 8.312 0.002 . 38 7 7 TRP HA H 4.573 0.002 . 39 7 7 TRP HB2 H 3.239 0.002 . 40 7 7 TRP HB3 H 3.354 0.002 . 41 7 7 TRP HD1 H 6.991 0.002 . 42 7 7 TRP HE1 H 10.261 0.002 . 43 7 7 TRP HE3 H 7.687 0.002 . 44 7 7 TRP HZ2 H 7.517 0.002 . 45 7 7 TRP HZ3 H 7.251 0.002 . 46 7 7 TRP HH2 H 7.286 0.002 . 47 8 8 LYS H H 8.354 0.002 . 48 8 8 LYS HA H 4.556 0.002 . 49 8 8 LYS HB2 H 1.510 0.002 . 50 8 8 LYS HB3 H 1.750 0.002 . 51 8 8 LYS HG2 H 1.385 0.002 . 52 8 8 LYS HG3 H 1.385 0.002 . 53 8 8 LYS HD2 H 1.636 0.002 . 54 8 8 LYS HD3 H 1.636 0.002 . 55 8 8 LYS HE2 H 2.931 0.002 . 56 8 8 LYS HE3 H 2.931 0.002 . 57 9 9 CYS H H 8.173 0.002 . 58 9 9 CYS HA H 4.803 0.002 . 59 9 9 CYS HB2 H 2.946 0.002 . 60 9 9 CYS HB3 H 3.006 0.002 . 61 10 10 ASN H H 9.087 0.002 . 62 10 10 ASN HA H 5.069 0.002 . 63 10 10 ASN HB2 H 2.660 0.002 . 64 10 10 ASN HB3 H 2.931 0.002 . 65 10 10 ASN HD21 H 7.044 0.002 . 66 10 10 ASN HD22 H 7.687 0.002 . 67 11 11 PRO HA H 3.827 0.002 . 68 11 11 PRO HB2 H 1.946 0.002 . 69 11 11 PRO HB3 H 1.859 0.002 . 70 11 11 PRO HG2 H 1.831 0.002 . 71 11 11 PRO HG3 H 1.866 0.002 . 72 11 11 PRO HD2 H 3.521 0.002 . 73 11 11 PRO HD3 H 3.850 0.002 . 74 12 12 ARG H H 7.640 0.002 . 75 12 12 ARG HA H 4.145 0.002 . 76 12 12 ARG HB2 H 1.571 0.002 . 77 12 12 ARG HB3 H 1.845 0.002 . 78 12 12 ARG HG2 H 1.522 0.002 . 79 12 12 ARG HG3 H 1.542 0.002 . 80 12 12 ARG HD2 H 3.113 0.002 . 81 12 12 ARG HD3 H 3.113 0.002 . 82 12 12 ARG HE H 7.147 0.002 . 83 13 13 ASN H H 7.325 0.002 . 84 13 13 ASN HA H 4.550 0.002 . 85 13 13 ASN HB2 H 2.479 0.002 . 86 13 13 ASN HB3 H 2.572 0.002 . 87 13 13 ASN HD21 H 6.728 0.002 . 88 13 13 ASN HD22 H 7.364 0.002 . 89 14 14 ASP H H 8.572 0.002 . 90 14 14 ASP HA H 4.141 0.002 . 91 14 14 ASP HB2 H 2.364 0.002 . 92 14 14 ASP HB3 H 2.937 0.002 . 93 15 15 LYS H H 7.978 0.002 . 94 15 15 LYS HA H 4.613 0.002 . 95 15 15 LYS HB2 H 1.554 0.002 . 96 15 15 LYS HB3 H 2.300 0.002 . 97 15 15 LYS HG2 H 1.320 0.002 . 98 15 15 LYS HG3 H 1.320 0.002 . 99 15 15 LYS HD2 H 1.439 0.002 . 100 15 15 LYS HD3 H 1.439 0.002 . 101 15 15 LYS HE2 H 2.815 0.002 . 102 15 15 LYS HE3 H 2.815 0.002 . 103 15 15 LYS HZ H 7.389 0.002 . 104 16 16 CYS H H 9.266 0.002 . 105 16 16 CYS HA H 4.812 0.002 . 106 16 16 CYS HB2 H 2.770 0.002 . 107 16 16 CYS HB3 H 2.815 0.002 . 108 17 17 CYS H H 9.389 0.002 . 109 17 17 CYS HA H 4.343 0.002 . 110 17 17 CYS HB2 H 2.469 0.002 . 111 17 17 CYS HB3 H 3.292 0.002 . 112 18 18 SER H H 8.154 0.002 . 113 18 18 SER HA H 4.162 0.002 . 114 18 18 SER HB2 H 3.758 0.002 . 115 18 18 SER HB3 H 3.758 0.002 . 116 19 19 GLY H H 8.800 0.002 . 117 19 19 GLY HA2 H 4.274 0.002 . 118 19 19 GLY HA3 H 3.595 0.002 . 119 20 20 LEU H H 8.238 0.002 . 120 20 20 LEU HA H 5.241 0.002 . 121 20 20 LEU HB2 H 1.335 0.002 . 122 20 20 LEU HB3 H 2.215 0.002 . 123 20 20 LEU HG H 1.090 0.002 . 124 20 20 LEU HD1 H 0.809 0.002 . 125 20 20 LEU HD2 H 0.751 0.002 . 126 21 21 LYS H H 9.074 0.002 . 127 21 21 LYS HA H 4.458 0.002 . 128 21 21 LYS HB2 H 1.389 0.002 . 129 21 21 LYS HB3 H 1.434 0.002 . 130 21 21 LYS HG2 H 1.212 0.002 . 131 21 21 LYS HG3 H 1.212 0.002 . 132 21 21 LYS HD2 H 1.306 0.002 . 133 21 21 LYS HD3 H 1.306 0.002 . 134 21 21 LYS HE2 H 2.830 0.002 . 135 21 21 LYS HE3 H 2.830 0.002 . 136 22 22 CYS H H 10.197 0.002 . 137 22 22 CYS HA H 4.470 0.002 . 138 22 22 CYS HB2 H 2.509 0.002 . 139 22 22 CYS HB3 H 3.052 0.002 . 140 23 23 GLY H H 8.304 0.002 . 141 23 23 GLY HA2 H 4.039 0.002 . 142 23 23 GLY HA3 H 3.952 0.002 . 143 24 24 SER H H 8.423 0.002 . 144 24 24 SER HA H 4.043 0.002 . 145 24 24 SER HB2 H 3.788 0.002 . 146 24 24 SER HB3 H 3.870 0.002 . 147 25 25 ASN H H 8.302 0.002 . 148 25 25 ASN HA H 4.435 0.002 . 149 25 25 ASN HB2 H 2.538 0.002 . 150 25 25 ASN HB3 H 2.538 0.002 . 151 25 25 ASN HD21 H 6.823 0.002 . 152 25 25 ASN HD22 H 7.454 0.002 . 153 26 26 HIS H H 7.541 0.002 . 154 26 26 HIS HA H 4.357 0.002 . 155 26 26 HIS HB2 H 2.157 0.002 . 156 26 26 HIS HB3 H 2.266 0.002 . 157 26 26 HIS HD2 H 6.996 0.002 . 158 26 26 HIS HE1 H 8.387 0.002 . 159 27 27 ASN H H 8.406 0.002 . 160 27 27 ASN HA H 4.536 0.002 . 161 27 27 ASN HB2 H 2.75 0.002 . 162 27 27 ASN HB3 H 3.114 0.002 . 163 27 27 ASN HD21 H 6.617 0.002 . 164 27 27 ASN HD22 H 7.385 0.002 . 165 28 28 TRP H H 8.085 0.002 . 166 28 28 TRP HA H 5.583 0.002 . 167 28 28 TRP HB2 H 2.575 0.002 . 168 28 28 TRP HB3 H 2.814 0.002 . 169 28 28 TRP HD1 H 6.892 0.002 . 170 28 28 TRP HE1 H 10.065 0.002 . 171 28 28 TRP HE3 H 7.179 0.002 . 172 28 28 TRP HZ2 H 7.228 0.002 . 173 28 28 TRP HZ3 H 6.857 0.002 . 174 28 28 TRP HH2 H 6.974 0.002 . 175 29 29 CYS H H 8.582 0.002 . 176 29 29 CYS HA H 4.597 0.002 . 177 29 29 CYS HB2 H 2.605 0.002 . 178 29 29 CYS HB3 H 3.165 0.002 . 179 30 30 LYS H H 8.899 0.002 . 180 30 30 LYS HA H 4.722 0.002 . 181 30 30 LYS HB2 H 1.796 0.002 . 182 30 30 LYS HB3 H 1.877 0.002 . 183 30 30 LYS HG2 H 1.391 0.002 . 184 30 30 LYS HG3 H 1.391 0.002 . 185 30 30 LYS HD2 H 1.57 0.002 . 186 30 30 LYS HD3 H 1.57 0.002 . 187 30 30 LYS HE2 H 2.828 0.002 . 188 30 30 LYS HE3 H 2.828 0.002 . 189 31 31 LEU H H 8.377 0.002 . 190 31 31 LEU HA H 4.327 0.002 . 191 31 31 LEU HB2 H 1.485 0.002 . 192 31 31 LEU HB3 H 1.651 0.002 . 193 31 31 LEU HG H 1.600 0.002 . 194 31 31 LEU HD1 H 0.815 0.002 . 195 31 31 LEU HD2 H 0.779 0.002 . 196 32 32 HIS H H 8.347 0.002 . 197 32 32 HIS HA H 4.508 0.002 . 198 32 32 HIS HB2 H 2.839 0.002 . 199 32 32 HIS HB3 H 2.957 0.002 . 200 32 32 HIS HD2 H 7.239 0.002 . 201 33 33 LEU H H 8.065 0.002 . 202 33 33 LEU HA H 4.059 0.002 . 203 33 33 LEU HB2 H 1.486 0.002 . 204 33 33 LEU HB3 H 1.508 0.002 . 205 33 33 LEU HG H 1.353 0.002 . 206 33 33 LEU HD1 H 0.808 0.002 . 207 33 33 LEU HD2 H 0.755 0.002 . stop_ save_