data_30758 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor ; _BMRB_accession_number 30758 _BMRB_flat_file_name bmr30758.str _Entry_type original _Submission_date 2020-06-01 _Accession_date 2020-06-01 _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 Schroeder C. I. . 2 McMahon K. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 120 "13C chemical shifts" 50 "15N chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-19 original BMRB . stop_ _Original_release_date 2020-06-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Discovery, pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33023152 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McMahon K. L. . 2 Tran H. N.T. . 3 Deuis J. R. . 4 Lewis R. J. . 5 Vetter I. . . 6 Schroeder C. I. . stop_ _Journal_abbreviation Biomedicines _Journal_name_full Biomedicines _Journal_volume 8 _Journal_issue 10 _Journal_ISSN 2227-9059 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E391 _Page_last E391 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'SxIIIC peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 entity_1 _Molecular_mass 2447.836 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; RGCCNGRGGCSSRWCRDHAR CCX ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 CYS 4 CYS 5 ASN 6 GLY 7 ARG 8 GLY 9 GLY 10 CYS 11 SER 12 SER 13 ARG 14 TRP 15 CYS 16 ARG 17 ASP 18 HIS 19 ALA 20 ARG 21 CYS 22 CYS 23 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 'Conus striolatus' 101315 Eukaryota Metazoa Conus striolatus 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL SxIIIC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL SxIIIC, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . 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_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details 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_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . . temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . pH pressure 1 . . temperature 298 . 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 water H 1 'methyl protons' ppm 4.76 internal direct . . . 1 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 . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 ARG HA H 4.016 0.011 . 2 1 1 ARG HB2 H 1.855 0.007 . 3 1 1 ARG HB3 H 1.855 0.007 . 4 1 1 ARG HG2 H 1.581 0.009 . 5 1 1 ARG HG3 H 1.581 0.009 . 6 1 1 ARG HD2 H 3.076 0.001 . 7 1 1 ARG HD3 H 3.076 0.001 . 8 1 1 ARG HE H 7.043 0.002 . 9 1 1 ARG CA C 55.516 0.000 . 10 1 1 ARG CB C 30.618 0.000 . 11 1 1 ARG CG C 26.128 0.000 . 12 1 1 ARG CD C 43.012 0.000 . 13 2 2 GLY H H 8.117 0.001 . 14 2 2 GLY HA2 H 4.045 0.003 . 15 2 2 GLY HA3 H 3.934 0.002 . 16 2 2 GLY CA C 46.985 0.007 . 17 2 2 GLY N N 109.262 0.000 . 18 3 3 CYS H H 8.536 0.001 . 19 3 3 CYS HA H 4.921 0.005 . 20 3 3 CYS HB2 H 2.827 0.004 . 21 3 3 CYS HB3 H 3.023 0.003 . 22 3 3 CYS CA C 55.076 0.000 . 23 3 3 CYS CB C 39.414 0.003 . 24 3 3 CYS N N 117.960 0.000 . 25 4 4 CYS H H 8.280 0.001 . 26 4 4 CYS HA H 4.503 0.002 . 27 4 4 CYS HB2 H 3.039 0.004 . 28 4 4 CYS HB3 H 3.643 0.002 . 29 4 4 CYS CA C 54.521 0.000 . 30 4 4 CYS CB C 40.538 0.002 . 31 4 4 CYS N N 111.958 0.000 . 32 5 5 ASN H H 8.012 0.001 . 33 5 5 ASN HA H 4.791 0.017 . 34 5 5 ASN HB2 H 2.744 0.010 . 35 5 5 ASN HB3 H 2.770 0.001 . 36 5 5 ASN HD21 H 7.541 0.000 . 37 5 5 ASN HD22 H 6.899 0.001 . 38 5 5 ASN CA C 52.897 0.000 . 39 5 5 ASN CB C 38.635 0.000 . 40 5 5 ASN N N 118.553 0.000 . 41 6 6 GLY H H 8.409 0.005 . 42 6 6 GLY HA2 H 4.125 0.001 . 43 6 6 GLY HA3 H 3.835 0.001 . 44 6 6 GLY CA C 44.826 0.004 . 45 6 6 GLY N N 110.248 0.000 . 46 7 7 ARG H H 8.591 0.002 . 47 7 7 ARG HA H 4.238 0.004 . 48 7 7 ARG HB2 H 1.739 0.004 . 49 7 7 ARG HB3 H 1.838 0.003 . 50 7 7 ARG HG2 H 1.597 0.003 . 51 7 7 ARG HG3 H 1.664 0.001 . 52 7 7 ARG HD2 H 3.190 0.002 . 53 7 7 ARG HD3 H 3.187 0.007 . 54 7 7 ARG HE H 7.164 0.004 . 55 7 7 ARG CA C 56.986 0.000 . 56 7 7 ARG CB C 29.905 0.015 . 57 7 7 ARG CG C 27.005 0.004 . 58 7 7 ARG CD C 42.973 0.000 . 59 7 7 ARG N N 121.496 0.000 . 60 8 8 GLY H H 8.737 0.002 . 61 8 8 GLY HA2 H 4.018 0.000 . 62 8 8 GLY HA3 H 4.018 0.000 . 63 8 8 GLY CA C 45.480 0.000 . 64 8 8 GLY N N 110.283 0.000 . 65 9 9 GLY H H 8.783 0.003 . 66 9 9 GLY HA2 H 4.108 0.012 . 67 9 9 GLY HA3 H 4.091 0.013 . 68 9 9 GLY CA C 44.950 0.000 . 69 9 9 GLY N N 111.667 0.000 . 70 10 10 CYS H H 8.535 0.001 . 71 10 10 CYS HA H 4.814 0.012 . 72 10 10 CYS HB2 H 2.825 0.003 . 73 10 10 CYS HB3 H 3.330 0.002 . 74 10 10 CYS CA C 55.142 0.000 . 75 10 10 CYS CB C 39.462 0.052 . 76 10 10 CYS N N 117.467 0.000 . 77 11 11 SER H H 7.960 0.001 . 78 11 11 SER HA H 4.312 0.005 . 79 11 11 SER HB2 H 3.918 0.000 . 80 11 11 SER HB3 H 3.944 0.002 . 81 11 11 SER CA C 59.924 0.000 . 82 11 11 SER CB C 63.459 0.001 . 83 12 12 SER H H 7.956 0.008 . 84 12 12 SER HA H 4.597 0.003 . 85 12 12 SER HB2 H 4.005 0.009 . 86 12 12 SER HB3 H 4.283 0.008 . 87 12 12 SER CA C 56.661 0.000 . 88 12 12 SER CB C 64.847 0.007 . 89 13 13 ARG H H 8.976 0.002 . 90 13 13 ARG HA H 3.862 0.002 . 91 13 13 ARG HB2 H 1.914 0.003 . 92 13 13 ARG HB3 H 1.914 0.003 . 93 13 13 ARG HG2 H 1.652 0.001 . 94 13 13 ARG HG3 H 1.715 0.000 . 95 13 13 ARG HD2 H 3.209 0.003 . 96 13 13 ARG HD3 H 3.209 0.003 . 97 13 13 ARG HE H 7.495 0.002 . 98 13 13 ARG CA C 58.933 0.000 . 99 13 13 ARG CB C 29.700 0.000 . 100 13 13 ARG CG C 26.659 0.008 . 101 13 13 ARG CD C 42.987 0.000 . 102 13 13 ARG N N 125.875 0.000 . 103 14 14 TRP H H 8.722 0.002 . 104 14 14 TRP HA H 4.263 0.005 . 105 14 14 TRP HB2 H 3.171 0.005 . 106 14 14 TRP HB3 H 3.404 0.003 . 107 14 14 TRP HD1 H 7.191 0.001 . 108 14 14 TRP HE1 H 10.000 0.000 . 109 14 14 TRP HE3 H 7.333 0.005 . 110 14 14 TRP HZ2 H 7.122 0.002 . 111 14 14 TRP HZ3 H 7.103 0.000 . 112 14 14 TRP HH2 H 7.048 0.006 . 113 14 14 TRP CA C 62.581 0.000 . 114 14 14 TRP CB C 29.212 0.011 . 115 14 14 TRP N N 117.368 0.000 . 116 15 15 CYS H H 7.932 0.001 . 117 15 15 CYS HA H 4.470 0.002 . 118 15 15 CYS HB2 H 3.094 0.001 . 119 15 15 CYS HB3 H 3.430 0.001 . 120 15 15 CYS CA C 57.515 0.000 . 121 15 15 CYS CB C 36.845 0.010 . 122 16 16 ARG H H 8.227 0.002 . 123 16 16 ARG HA H 3.791 0.002 . 124 16 16 ARG HB2 H 1.579 0.006 . 125 16 16 ARG HB3 H 1.850 0.003 . 126 16 16 ARG HG2 H 1.630 0.003 . 127 16 16 ARG HG3 H 1.630 0.003 . 128 16 16 ARG HD2 H 3.170 0.004 . 129 16 16 ARG HD3 H 3.170 0.004 . 130 16 16 ARG HE H 7.076 0.001 . 131 16 16 ARG CA C 59.935 0.000 . 132 16 16 ARG CB C 27.889 0.023 . 133 16 16 ARG CG C 26.648 0.000 . 134 16 16 ARG CD C 43.436 0.000 . 135 17 17 ASP H H 7.927 0.001 . 136 17 17 ASP HA H 4.348 0.009 . 137 17 17 ASP HB2 H 1.906 0.013 . 138 17 17 ASP HB3 H 2.224 0.009 . 139 17 17 ASP CA C 55.447 0.000 . 140 17 17 ASP CB C 40.833 0.015 . 141 18 18 HIS H H 7.610 0.002 . 142 18 18 HIS HA H 4.454 0.008 . 143 18 18 HIS HB2 H 1.329 0.002 . 144 18 18 HIS HB3 H 2.567 0.001 . 145 18 18 HIS HD1 H 9.998 0.006 . 146 18 18 HIS HD2 H 6.303 0.002 . 147 18 18 HIS HE1 H 8.369 0.002 . 148 18 18 HIS CA C 56.503 0.000 . 149 18 18 HIS CB C 29.209 0.000 . 150 18 18 HIS N N 112.730 0.000 . 151 19 19 ALA H H 8.432 0.001 . 152 19 19 ALA HA H 4.752 0.012 . 153 19 19 ALA HB H 1.628 0.003 . 154 19 19 ALA CA C 51.606 0.000 . 155 19 19 ALA CB C 20.656 0.000 . 156 19 19 ALA N N 123.611 0.000 . 157 20 20 ARG H H 9.155 0.003 . 158 20 20 ARG HA H 4.030 0.004 . 159 20 20 ARG HB2 H 1.878 0.004 . 160 20 20 ARG HB3 H 1.878 0.004 . 161 20 20 ARG HG2 H 1.680 0.016 . 162 20 20 ARG HG3 H 1.719 0.016 . 163 20 20 ARG HD2 H 3.200 0.002 . 164 20 20 ARG HD3 H 3.200 0.002 . 165 20 20 ARG HE H 7.182 0.000 . 166 20 20 ARG CA C 58.769 0.000 . 167 20 20 ARG CB C 29.358 0.000 . 168 20 20 ARG CG C 27.008 0.004 . 169 20 20 ARG CD C 43.420 0.000 . 170 20 20 ARG N N 128.874 0.000 . 171 21 21 CYS H H 8.226 0.002 . 172 21 21 CYS HA H 4.546 0.003 . 173 21 21 CYS HB2 H 3.056 0.004 . 174 21 21 CYS HB3 H 3.788 0.001 . 175 21 21 CYS CA C 56.715 0.000 . 176 21 21 CYS CB C 43.003 0.013 . 177 22 22 CYS H H 7.680 0.001 . 178 22 22 CYS HA H 4.893 0.004 . 179 22 22 CYS HB2 H 3.284 0.003 . 180 22 22 CYS HB3 H 3.013 0.001 . 181 22 22 CYS CA C 53.556 0.000 . 182 22 22 CYS CB C 38.432 0.020 . 183 22 22 CYS N N 120.149 0.000 . 184 23 23 NH2 N N 107.613 0.000 . 185 23 23 NH2 HN1 H 7.383 0.000 . 186 23 23 NH2 HN2 H 7.195 0.000 . stop_ save_