data_30519 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of GIIIC ; _BMRB_accession_number 30519 _BMRB_flat_file_name bmr30519.str _Entry_type original _Submission_date 2018-09-20 _Accession_date 2018-09-20 _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 Harvey P. J. . 2 Durek T. . . 3 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 130 "13C chemical shifts" 59 "15N chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-09 update BMRB 'update entry citation' 2018-11-26 original author 'original release' stop_ _Original_release_date 2018-11-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structure of mu-Conotoxin GIIIC: Leucine 18 Induces Local Repacking of the N-Terminus Resulting in Reduced NaVChannel Potency. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30360356 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harvey P. J. . 2 Kurniawan N. D. . 3 Finol-Urdaneta R. K. . 4 McArthur J. R. . 5 'Van Lysebetten' D. . . 6 Dash T. S. . 7 Hill J. M. . 8 Adams D. J. . 9 Durek T. . . 10 Craik D. J. . stop_ _Journal_abbreviation Molecules _Journal_volume 23 _Journal_issue 10 _Journal_ISSN 1420-3049 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E2715 _Page_last E2715 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'mu-Conotoxin GIIIC' _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 entity_1 _Molecular_mass 2607.219 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; RDCCTXXKKCKDRRCKXLKC CAX ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 ASP 3 CYS 4 CYS 5 THR 6 HYP 7 HYP 8 LYS 9 LYS 10 CYS 11 LYS 12 ASP 13 ARG 14 ARG 15 CYS 16 LYS 17 HYP 18 LEU 19 LYS 20 CYS 21 CYS 22 ALA 23 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _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 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ save_ 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 'geography cone' 6491 Eukaryota Metazoa Conus geographus 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 '2.0 mM NA GIIIC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2.0 mM NA GIIIC, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _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_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-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ECOSY' _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 3.5 . pH* pressure 1 . atm 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 DSS C 13 'methyl carbons' ppm 0.0 internal direct . . . 0.251449530 DSS H 1 protons ppm 0.0 internal direct . . . 1.0 DSS N 15 protons ppm 0.0 internal indirect . . . 0.101329118 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' '2D ECOSY' 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 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 ARG HA H 4.056 0.008 1 2 1 1 ARG HB2 H 1.930 0.005 2 3 1 1 ARG HB3 H 1.927 0.000 2 4 1 1 ARG HG2 H 1.619 0.004 2 5 1 1 ARG HG3 H 1.697 0.003 2 6 1 1 ARG HD2 H 3.169 0.009 2 7 1 1 ARG HD3 H 3.187 0.023 2 8 1 1 ARG HE H 7.291 0.002 1 9 1 1 ARG CA C 55.329 0.000 1 10 1 1 ARG CB C 30.686 0.000 1 11 1 1 ARG CG C 26.283 0.019 1 12 2 2 ASP H H 8.872 0.001 1 13 2 2 ASP HA H 4.717 0.004 1 14 2 2 ASP HB2 H 2.827 0.006 2 15 2 2 ASP HB3 H 3.040 0.002 2 16 2 2 ASP CA C 53.941 0.000 1 17 2 2 ASP CB C 41.812 0.000 1 18 2 2 ASP N N 127.328 0.000 1 19 3 3 CYS H H 8.698 0.009 1 20 3 3 CYS HA H 4.345 0.003 1 21 3 3 CYS HB2 H 2.634 0.005 2 22 3 3 CYS HB3 H 2.967 0.003 2 23 3 3 CYS CA C 59.245 0.000 1 24 3 3 CYS CB C 40.649 0.014 1 25 3 3 CYS N N 119.832 0.000 1 26 4 4 CYS H H 8.199 0.008 1 27 4 4 CYS HA H 4.564 0.004 1 28 4 4 CYS HB2 H 2.906 0.008 2 29 4 4 CYS HB3 H 3.519 0.005 2 30 4 4 CYS CA C 53.150 0.000 1 31 4 4 CYS CB C 39.958 0.006 1 32 4 4 CYS N N 111.633 0.000 1 33 5 5 THR H H 7.724 0.003 1 34 5 5 THR HA H 4.401 0.003 1 35 5 5 THR HB H 3.991 0.003 1 36 5 5 THR HG2 H 1.283 0.002 1 37 5 5 THR CA C 60.915 0.000 1 38 5 5 THR CB C 69.580 0.000 1 39 5 5 THR CG2 C 21.187 0.000 1 40 5 5 THR N N 116.805 0.000 1 41 6 6 HYP CB C 39.258 0.009 1 42 6 6 HYP CD C 58.910 0.004 1 43 6 6 HYP CG C 72.814 0.000 1 44 6 6 HYP HA H 4.843 0.006 1 45 6 6 HYP HB2 H 2.388 0.004 2 46 6 6 HYP HB3 H 2.018 0.003 2 47 6 6 HYP HD22 H 4.125 0.004 2 48 6 6 HYP HD23 H 3.873 0.003 2 49 6 6 HYP HG H 4.691 0.004 2 50 7 7 HYP CB C 40.990 0.008 1 51 7 7 HYP CD C 57.966 0.001 1 52 7 7 HYP CG C 71.096 4.618 1 53 7 7 HYP HA H 4.812 0.008 1 54 7 7 HYP HB2 H 2.426 0.007 2 55 7 7 HYP HB3 H 2.348 0.009 2 56 7 7 HYP HD22 H 3.725 0.005 2 57 7 7 HYP HD23 H 3.527 0.004 2 58 7 7 HYP HG H 4.618 0.007 2 59 8 8 LYS H H 8.873 0.002 1 60 8 8 LYS HA H 4.041 0.005 1 61 8 8 LYS HB2 H 1.827 0.002 2 62 8 8 LYS HB3 H 1.994 0.006 2 63 8 8 LYS HG2 H 1.271 0.002 2 64 8 8 LYS HG3 H 1.470 0.006 2 65 8 8 LYS HD2 H 1.646 0.000 2 66 8 8 LYS HD3 H 1.714 0.000 2 67 8 8 LYS HE2 H 3.038 0.007 2 68 8 8 LYS HE3 H 3.038 0.007 2 69 8 8 LYS HZ H 7.573 0.005 1 70 8 8 LYS CA C 57.982 0.000 1 71 8 8 LYS CB C 33.623 0.004 1 72 8 8 LYS CG C 25.903 0.014 1 73 8 8 LYS N N 127.357 0.000 1 74 9 9 LYS H H 8.224 0.003 1 75 9 9 LYS HA H 4.852 0.011 1 76 9 9 LYS HB2 H 1.941 0.008 2 77 9 9 LYS HB3 H 2.202 0.005 2 78 9 9 LYS HG2 H 1.510 0.007 2 79 9 9 LYS HG3 H 1.517 0.000 2 80 9 9 LYS HD2 H 1.691 0.000 2 81 9 9 LYS HD3 H 1.689 0.004 2 82 9 9 LYS CA C 54.834 0.000 1 83 9 9 LYS CB C 31.516 0.056 1 84 9 9 LYS N N 124.517 0.000 1 85 10 10 CYS H H 7.391 0.009 1 86 10 10 CYS HA H 4.374 0.003 1 87 10 10 CYS HB2 H 2.810 0.006 2 88 10 10 CYS HB3 H 3.225 0.006 2 89 10 10 CYS CA C 55.760 0.000 1 90 10 10 CYS CB C 36.503 0.000 1 91 10 10 CYS N N 114.559 0.000 1 92 11 11 LYS H H 8.406 0.002 1 93 11 11 LYS HA H 4.235 0.004 1 94 11 11 LYS HB2 H 1.815 0.003 2 95 11 11 LYS HB3 H 1.878 0.000 2 96 11 11 LYS HG2 H 1.383 0.004 2 97 11 11 LYS HG3 H 1.488 0.001 2 98 11 11 LYS HD2 H 1.668 0.008 2 99 11 11 LYS HD3 H 1.668 0.008 2 100 11 11 LYS HE2 H 2.992 0.002 2 101 11 11 LYS HE3 H 2.992 0.002 2 102 11 11 LYS HZ H 7.526 0.000 1 103 11 11 LYS CA C 57.028 0.000 1 104 11 11 LYS CB C 32.190 0.005 1 105 11 11 LYS CG C 25.364 0.000 1 106 11 11 LYS CD C 29.099 0.000 1 107 12 12 ASP H H 7.787 0.005 1 108 12 12 ASP HA H 4.561 0.001 1 109 12 12 ASP HB2 H 2.693 0.006 2 110 12 12 ASP HB3 H 2.940 0.008 2 111 12 12 ASP CA C 54.053 0.000 1 112 12 12 ASP CB C 42.393 0.000 1 113 12 12 ASP N N 121.550 0.000 1 114 13 13 ARG H H 9.098 0.001 1 115 13 13 ARG HA H 3.971 0.001 1 116 13 13 ARG HB2 H 1.918 0.007 2 117 13 13 ARG HB3 H 1.977 0.006 2 118 13 13 ARG HG2 H 1.726 0.002 2 119 13 13 ARG HG3 H 1.727 0.003 2 120 13 13 ARG HD2 H 3.254 0.003 2 121 13 13 ARG HD3 H 3.254 0.002 2 122 13 13 ARG HE H 7.263 0.002 1 123 13 13 ARG CA C 59.722 0.000 1 124 13 13 ARG CB C 30.025 0.007 1 125 13 13 ARG CG C 27.125 0.000 1 126 13 13 ARG CD C 43.251 0.000 1 127 13 13 ARG N N 127.969 0.000 1 128 14 14 ARG H H 9.014 0.002 1 129 14 14 ARG HA H 4.182 0.001 1 130 14 14 ARG HB2 H 1.844 0.002 2 131 14 14 ARG HB3 H 1.843 0.002 2 132 14 14 ARG HG2 H 1.653 0.004 2 133 14 14 ARG HG3 H 1.714 0.005 2 134 14 14 ARG HD2 H 3.217 0.003 2 135 14 14 ARG HD3 H 3.218 0.004 2 136 14 14 ARG HE H 7.519 0.002 1 137 14 14 ARG CA C 58.073 0.000 1 138 14 14 ARG CB C 29.882 0.000 1 139 14 14 ARG CG C 27.616 0.000 1 140 14 14 ARG N N 117.077 0.000 1 141 15 15 CYS H H 7.757 0.006 1 142 15 15 CYS HA H 4.855 0.010 1 143 15 15 CYS HB2 H 3.150 0.001 2 144 15 15 CYS HB3 H 3.206 0.008 2 145 15 15 CYS CA C 53.193 0.000 1 146 15 15 CYS CB C 37.303 0.000 1 147 15 15 CYS N N 116.039 0.000 1 148 16 16 LYS H H 7.676 0.002 1 149 16 16 LYS HA H 4.042 0.001 1 150 16 16 LYS CA C 60.884 0.000 1 151 16 16 LYS N N 120.891 0.000 1 152 17 17 HYP CA C 62.212 0.000 1 153 17 17 HYP CB C 39.525 0.005 1 154 17 17 HYP CD C 58.312 0.003 1 155 17 17 HYP CG C 72.472 0.000 1 156 17 17 HYP HA H 4.642 0.008 1 157 17 17 HYP HB2 H 2.430 0.002 2 158 17 17 HYP HB3 H 1.886 0.007 2 159 17 17 HYP HD22 H 3.831 0.003 2 160 17 17 HYP HD23 H 3.150 0.005 2 161 17 17 HYP HG H 4.495 0.002 2 162 18 18 LEU H H 7.718 0.004 1 163 18 18 LEU HA H 4.272 0.007 1 164 18 18 LEU HB2 H 1.731 0.003 2 165 18 18 LEU HB3 H 1.932 0.006 2 166 18 18 LEU HG H 1.810 0.003 1 167 18 18 LEU HD1 H 1.048 0.001 2 168 18 18 LEU HD2 H 0.929 0.002 2 169 18 18 LEU CA C 54.989 0.000 1 170 18 18 LEU CB C 42.127 0.010 1 171 18 18 LEU CG C 27.857 0.000 1 172 18 18 LEU CD1 C 26.836 0.000 2 173 18 18 LEU CD2 C 22.540 0.000 2 174 18 18 LEU N N 121.019 0.000 1 175 19 19 LYS H H 8.916 0.001 1 176 19 19 LYS HA H 4.052 0.001 1 177 19 19 LYS HB2 H 1.892 0.002 2 178 19 19 LYS HB3 H 1.892 0.002 2 179 19 19 LYS HG2 H 1.523 0.000 2 180 19 19 LYS HG3 H 1.568 0.005 2 181 19 19 LYS HD2 H 1.726 0.001 2 182 19 19 LYS HD3 H 1.726 0.001 2 183 19 19 LYS CA C 59.569 0.000 1 184 19 19 LYS CB C 31.686 0.000 1 185 19 19 LYS CG C 25.016 0.000 1 186 19 19 LYS N N 124.245 0.000 1 187 20 20 CYS H H 8.401 0.000 1 188 20 20 CYS HA H 4.601 0.003 1 189 20 20 CYS HB2 H 3.016 0.003 2 190 20 20 CYS HB3 H 3.928 0.002 2 191 20 20 CYS CA C 57.126 0.000 1 192 20 20 CYS CB C 43.128 0.000 1 193 21 21 CYS H H 7.877 0.001 1 194 21 21 CYS HA H 5.009 0.005 1 195 21 21 CYS HB2 H 2.934 0.004 2 196 21 21 CYS HB3 H 3.234 0.007 2 197 21 21 CYS CA C 54.354 0.000 1 198 21 21 CYS CB C 38.875 0.011 1 199 21 21 CYS N N 119.261 0.000 1 200 22 22 ALA H H 7.884 0.001 1 201 22 22 ALA HA H 4.298 0.003 1 202 22 22 ALA HB H 1.461 0.002 1 203 22 22 ALA CA C 53.156 0.000 1 204 22 22 ALA CB C 19.349 0.000 1 205 22 22 ALA N N 125.990 0.000 1 stop_ save_