data_34267 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antinociceptive evaluation of cyriotoxin-1a, the first toxin purified from Cyriopagopus schioedtei spider venom ; _BMRB_accession_number 34267 _BMRB_flat_file_name bmr34267.str _Entry_type original _Submission_date 2018-05-02 _Accession_date 2018-05-02 _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 Kurz M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 198 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-13 update BMRB 'update entry citation' 2019-03-14 original author 'original release' stop_ _Original_release_date 2019-03-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; From identification to functional characterization of cyriotoxin-1a, an antinociceptive toxin from Cyriopagopus schioedtei spider. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30784059 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Goncalves T. C. . 2 Benoit E. . . 3 Kurz M. . . 4 Lucarain L. . . 5 Fouconnier S. . . 6 Combemale S. . . 7 Jaquillard L. . . 8 Schombert B. . . 9 Chambard J. M. . 10 Boukaiba R. . . 11 Hessler G. . . 12 Bohme A. . . 13 Bialy L. . . 14 Hourcade S. . . 15 Beroud R. . . 16 'De Waard' M. . . 17 Servent D. . . 18 Partiseti M. . . stop_ _Journal_abbreviation 'Br. J. Pharmacol.' _Journal_volume 176 _Journal_issue 9 _Journal_ASTM BJPCBH _Journal_ISSN 1476-5381 _Journal_CSD 1097 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1298 _Page_last 1314 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cyriotoxin-1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cyriotoxin-1a _Molecular_mass 3593.317 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; ECKGFGKSCVPGKNECCSGL TCSNKHKWCKVLLX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLU 2 2 CYS 3 3 LYS 4 4 GLY 5 5 PHE 6 6 GLY 7 7 LYS 8 8 SER 9 9 CYS 10 10 VAL 11 11 PRO 12 12 GLY 13 13 LYS 14 14 ASN 15 15 GLU 16 16 CYS 17 17 CYS 18 18 SER 19 19 GLY 20 20 LEU 21 21 THR 22 22 CYS 23 23 SER 24 24 ASN 25 25 LYS 26 26 HIS 27 27 LYS 28 28 TRP 29 29 CYS 30 30 LYS 31 31 VAL 32 32 LEU 33 33 LEU 34 34 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Cyriopagopus schioedtei' 1046902 Eukaryota Metazoa Cyriopagopus schioedtei 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_1 na . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '6 mg/mL unlabeled cyriotoxin-1a, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 6 mg/mL unlabeled stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SYBYL _Version 2.1.1 loop_ _Vendor _Address _Electronic_address Tripos . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 500 _Details . 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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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' 50 . mM pH 5.0 . pH pressure 1 . bar temperature 305 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 cyriotoxin-1a H 1 protons ppm 0 internal 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details 'H20/D2O, 50 mM phosphate buffer, pH 5.0 at 305 K' loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 GLU HA H 4.172 0.020 1 2 1 1 GLU HB2 H 2.170 0.020 1 3 1 1 GLU HB3 H 2.170 0.020 1 4 1 1 GLU HG2 H 2.527 0.020 1 5 1 1 GLU HG3 H 2.527 0.020 1 6 2 2 CYS H H 8.741 0.020 1 7 2 2 CYS HA H 4.887 0.020 1 8 2 2 CYS HB2 H 2.946 0.020 2 9 2 2 CYS HB3 H 3.259 0.020 2 10 3 3 LYS H H 8.853 0.020 1 11 3 3 LYS HA H 4.388 0.020 1 12 3 3 LYS HB2 H 1.711 0.020 2 13 3 3 LYS HB3 H 1.824 0.020 2 14 3 3 LYS HG2 H 1.408 0.020 2 15 3 3 LYS HG3 H 1.599 0.020 2 16 3 3 LYS HD2 H 1.498 0.020 2 17 3 3 LYS HD3 H 1.786 0.020 2 18 3 3 LYS HE2 H 2.992 0.020 1 19 3 3 LYS HE3 H 2.992 0.020 1 20 4 4 GLY H H 8.047 0.020 1 21 4 4 GLY HA2 H 4.076 0.020 2 22 4 4 GLY HA3 H 3.683 0.020 2 23 5 5 PHE H H 8.446 0.020 1 24 5 5 PHE HA H 3.786 0.020 1 25 5 5 PHE HB2 H 2.820 0.020 2 26 5 5 PHE HB3 H 3.069 0.020 2 27 5 5 PHE HD1 H 7.100 0.020 1 28 5 5 PHE HD2 H 7.100 0.020 1 29 5 5 PHE HE1 H 7.440 0.020 1 30 5 5 PHE HE2 H 7.440 0.020 1 31 5 5 PHE HZ H 7.340 0.020 1 32 6 6 GLY H H 8.780 0.020 1 33 6 6 GLY HA2 H 3.550 0.020 2 34 6 6 GLY HA3 H 2.726 0.020 2 35 7 7 LYS H H 7.655 0.020 1 36 7 7 LYS HA H 4.437 0.020 1 37 7 7 LYS HB2 H 1.832 0.020 2 38 7 7 LYS HB3 H 2.050 0.020 2 39 7 7 LYS HG2 H 1.187 0.020 2 40 7 7 LYS HG3 H 1.484 0.020 2 41 7 7 LYS HD2 H 1.615 0.020 1 42 7 7 LYS HD3 H 1.615 0.020 1 43 7 7 LYS HE2 H 2.964 0.020 2 44 7 7 LYS HE3 H 3.016 0.020 2 45 8 8 SER H H 8.481 0.020 1 46 8 8 SER HA H 4.928 0.020 1 47 8 8 SER HB2 H 3.966 0.020 2 48 8 8 SER HB3 H 4.009 0.020 2 49 9 9 CYS H H 8.165 0.020 1 50 9 9 CYS HA H 4.975 0.020 1 51 9 9 CYS HB2 H 2.953 0.020 2 52 9 9 CYS HB3 H 3.165 0.020 2 53 10 10 VAL H H 8.422 0.020 1 54 10 10 VAL HA H 4.385 0.020 1 55 10 10 VAL HB H 1.791 0.020 1 56 10 10 VAL HG1 H 0.957 0.020 2 57 10 10 VAL HG2 H 0.900 0.020 2 58 11 11 PRO HA H 4.014 0.020 1 59 11 11 PRO HB2 H 1.927 0.020 2 60 11 11 PRO HB3 H 2.292 0.020 2 61 11 11 PRO HG2 H 1.740 0.020 2 62 11 11 PRO HG3 H 2.157 0.020 2 63 11 11 PRO HD2 H 3.767 0.020 2 64 11 11 PRO HD3 H 4.073 0.020 2 65 12 12 GLY H H 9.192 0.020 1 66 12 12 GLY HA2 H 4.326 0.020 2 67 12 12 GLY HA3 H 3.782 0.020 2 68 13 13 LYS H H 7.538 0.020 1 69 13 13 LYS HA H 4.494 0.020 1 70 13 13 LYS HB2 H 1.800 0.020 2 71 13 13 LYS HB3 H 2.029 0.020 2 72 13 13 LYS HG2 H 1.281 0.020 2 73 13 13 LYS HG3 H 1.421 0.020 2 74 13 13 LYS HD2 H 1.604 0.020 1 75 13 13 LYS HD3 H 1.604 0.020 1 76 13 13 LYS HE2 H 2.939 0.020 2 77 13 13 LYS HE3 H 2.988 0.020 2 78 14 14 ASN H H 8.804 0.020 1 79 14 14 ASN HA H 4.722 0.020 1 80 14 14 ASN HB2 H 2.717 0.020 2 81 14 14 ASN HB3 H 3.081 0.020 2 82 14 14 ASN HD21 H 7.600 0.020 1 83 14 14 ASN HD22 H 6.890 0.020 1 84 15 15 GLU H H 9.029 0.020 1 85 15 15 GLU HA H 4.278 0.020 1 86 15 15 GLU HB2 H 2.018 0.020 2 87 15 15 GLU HB3 H 2.105 0.020 2 88 15 15 GLU HG2 H 2.261 0.020 1 89 15 15 GLU HG3 H 2.261 0.020 1 90 16 16 CYS H H 8.547 0.020 1 91 16 16 CYS HA H 5.178 0.020 1 92 16 16 CYS HB2 H 2.873 0.020 2 93 16 16 CYS HB3 H 3.064 0.020 2 94 17 17 CYS H H 9.147 0.020 1 95 17 17 CYS HA H 4.542 0.020 1 96 17 17 CYS HB2 H 2.595 0.020 2 97 17 17 CYS HB3 H 3.464 0.020 2 98 18 18 SER H H 8.256 0.020 1 99 18 18 SER HA H 4.256 0.020 1 100 18 18 SER HB2 H 3.863 0.020 2 101 18 18 SER HB3 H 3.888 0.020 2 102 19 19 GLY H H 8.952 0.020 1 103 19 19 GLY HA2 H 4.397 0.020 2 104 19 19 GLY HA3 H 3.716 0.020 2 105 20 20 LEU H H 8.189 0.020 1 106 20 20 LEU HA H 5.376 0.020 1 107 20 20 LEU HB2 H 1.311 0.020 2 108 20 20 LEU HB3 H 2.296 0.020 2 109 20 20 LEU HG H 1.469 0.020 1 110 20 20 LEU HD1 H 0.913 0.020 2 111 20 20 LEU HD2 H 0.869 0.020 2 112 21 21 THR H H 9.292 0.020 1 113 21 21 THR HA H 4.623 0.020 1 114 21 21 THR HB H 3.983 0.020 1 115 21 21 THR HG2 H 1.024 0.020 1 116 22 22 CYS H H 8.832 0.020 1 117 22 22 CYS HA H 4.678 0.020 1 118 22 22 CYS HB2 H 2.983 0.020 2 119 22 22 CYS HB3 H 3.188 0.020 2 120 23 23 SER H H 8.348 0.020 1 121 23 23 SER HA H 4.486 0.020 1 122 23 23 SER HB2 H 3.753 0.020 2 123 23 23 SER HB3 H 4.048 0.020 2 124 24 24 ASN H H 9.092 0.020 1 125 24 24 ASN HA H 4.275 0.020 1 126 24 24 ASN HB2 H 2.705 0.020 2 127 24 24 ASN HB3 H 2.791 0.020 2 128 24 24 ASN HD21 H 7.620 0.020 1 129 24 24 ASN HD22 H 6.980 0.020 1 130 25 25 LYS H H 7.893 0.020 1 131 25 25 LYS HA H 4.008 0.020 1 132 25 25 LYS HB2 H 1.211 0.020 2 133 25 25 LYS HB3 H 1.515 0.020 2 134 25 25 LYS HG2 H 0.844 0.020 2 135 25 25 LYS HG3 H 1.072 0.020 2 136 25 25 LYS HD2 H 1.521 0.020 1 137 25 25 LYS HD3 H 1.521 0.020 1 138 25 25 LYS HE2 H 2.863 0.020 1 139 25 25 LYS HE3 H 2.863 0.020 1 140 26 26 HIS H H 7.680 0.020 1 141 26 26 HIS HA H 4.256 0.020 1 142 26 26 HIS HB2 H 1.409 0.020 2 143 26 26 HIS HB3 H 1.523 0.020 2 144 26 26 HIS HD2 H 7.160 0.020 1 145 26 26 HIS HE1 H 8.600 0.020 1 146 27 27 LYS H H 8.188 0.020 1 147 27 27 LYS HA H 3.992 0.020 1 148 27 27 LYS HB2 H 2.018 0.020 2 149 27 27 LYS HB3 H 2.348 0.020 2 150 27 27 LYS HG2 H 1.219 0.020 1 151 27 27 LYS HG3 H 1.219 0.020 1 152 27 27 LYS HD2 H 1.607 0.020 2 153 27 27 LYS HD3 H 1.709 0.020 2 154 27 27 LYS HE2 H 2.975 0.020 1 155 27 27 LYS HE3 H 2.975 0.020 1 156 28 28 TRP H H 6.930 0.020 1 157 28 28 TRP HA H 5.586 0.020 1 158 28 28 TRP HB2 H 2.531 0.020 2 159 28 28 TRP HB3 H 3.093 0.020 2 160 28 28 TRP HD1 H 6.890 0.020 1 161 28 28 TRP HE1 H 10.260 0.020 1 162 28 28 TRP HE3 H 7.350 0.020 1 163 28 28 TRP HZ2 H 7.010 0.020 1 164 28 28 TRP HZ3 H 7.020 0.020 1 165 28 28 TRP HH2 H 7.010 0.020 1 166 29 29 CYS H H 8.581 0.020 1 167 29 29 CYS HA H 5.002 0.020 1 168 29 29 CYS HB2 H 2.691 0.020 2 169 29 29 CYS HB3 H 3.282 0.020 2 170 30 30 LYS H H 9.665 0.020 1 171 30 30 LYS HA H 5.020 0.020 1 172 30 30 LYS HB2 H 1.827 0.020 2 173 30 30 LYS HB3 H 2.137 0.020 2 174 30 30 LYS HG2 H 1.310 0.020 2 175 30 30 LYS HG3 H 1.549 0.020 2 176 30 30 LYS HD2 H 1.704 0.020 2 177 30 30 LYS HD3 H 1.779 0.020 2 178 30 30 LYS HE2 H 2.921 0.020 1 179 30 30 LYS HE3 H 2.921 0.020 1 180 31 31 VAL H H 8.446 0.020 1 181 31 31 VAL HA H 4.096 0.020 1 182 31 31 VAL HB H 2.087 0.020 1 183 31 31 VAL HG1 H 1.049 0.020 2 184 31 31 VAL HG2 H 0.997 0.020 2 185 32 32 LEU H H 8.173 0.020 1 186 32 32 LEU HA H 4.317 0.020 1 187 32 32 LEU HB2 H 1.213 0.020 2 188 32 32 LEU HB3 H 1.604 0.020 2 189 32 32 LEU HG H 1.431 0.020 1 190 32 32 LEU HD1 H 0.909 0.020 2 191 32 32 LEU HD2 H 0.882 0.020 2 192 33 33 LEU H H 8.281 0.020 1 193 33 33 LEU HA H 4.390 0.020 1 194 33 33 LEU HB2 H 1.585 0.020 2 195 33 33 LEU HB3 H 1.676 0.020 2 196 33 33 LEU HG H 1.640 0.020 1 197 33 33 LEU HD1 H 0.954 0.020 2 198 33 33 LEU HD2 H 0.893 0.020 2 stop_ save_