data_26675 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structural basis for the inhibition of voltage-gated sodium channels with conotoxin-muOxi-GVIIJ ; _BMRB_accession_number 26675 _BMRB_flat_file_name bmr26675.str _Entry_type original _Submission_date 2015-09-30 _Accession_date 2015-09-30 _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 Green Brad R. . 2 Chhabra Sandeep . . 3 Norton Raymond S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-08 update BMRB 'update entry citation' 2016-02-01 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26674 GVIIJ[C24S] stop_ _Original_release_date 2016-02-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis for the inhibition of voltage-gated sodium channels with conotoxin-muOxi-GVIIJ ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26817840 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Green Brad R. . 2 Gajewiak Joanna . . 3 Chhabra Sandeep . . 4 Skalicky Jack J. . 5 Zhang Min-Min . . 6 Bulaj Grzegorz . . 7 Olivera Baldomero M. . 8 Yoshikami Doju . . 9 Norton Raymond S. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7205 _Page_last 7220 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GVIIJ_SSEA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GVIIJ_SSEA $GVIIJ_SSEA 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_GVIIJ_SSEA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GVIIJ_SSEA _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GWCGDXGATCGKLRLYCCSG FCDCYTKTCKDKSSA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 CYS 4 GLY 5 ASP 6 HYP 7 GLY 8 ALA 9 THR 10 CYS 11 GLY 12 LYS 13 LEU 14 ARG 15 LEU 16 TYR 17 CYS 18 CYS 19 SER 20 GLY 21 PHE 22 CYS 23 ASP 24 CYS 25 TYR 26 THR 27 LYS 28 THR 29 CYS 30 LYS 31 ASP 32 LYS 33 SER 34 SER 35 ALA 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_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GVIIJ_SSEA . . . . . . 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 $GVIIJ_SSEA '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 $GVIIJ_SSEA 0.68 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Saveframe_category software _Name CcpNmr _Version 2.1.5 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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' 10 . mM pH 3.2 . 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 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 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' 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 GVIIJ_SSEA _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 GLY HA2 H 3.767 0.000 2 2 1 1 GLY HA3 H 3.884 0.000 2 3 2 2 TRP H H 8.495 0.003 1 4 2 2 TRP HA H 4.796 0.045 1 5 2 2 TRP HB2 H 3.271 0.044 2 6 2 2 TRP HB3 H 3.291 0.001 2 7 2 2 TRP HD1 H 7.314 0.005 1 8 2 2 TRP HE1 H 10.173 0.000 1 9 2 2 TRP HE3 H 7.555 0.000 1 10 2 2 TRP HZ2 H 7.508 0.000 1 11 3 3 CYS H H 7.734 0.008 1 12 3 3 CYS HA H 4.546 0.046 1 13 3 3 CYS HB2 H 2.403 0.036 2 14 3 3 CYS HB3 H 2.768 0.057 2 15 4 4 GLY H H 9.076 0.049 1 16 4 4 GLY HA2 H 3.582 0.002 2 17 4 4 GLY HA3 H 4.096 0.001 2 18 5 5 ASP H H 9.034 0.000 1 19 5 5 ASP HA H 4.600 0.011 1 20 5 5 ASP HB2 H 2.549 0.012 2 21 5 5 ASP HB3 H 2.825 0.025 2 22 6 6 HYP HA H 4.114 0.002 1 23 6 6 HYP HB2 H 2.026 0.002 2 24 6 6 HYP HB3 H 2.127 0.001 2 25 6 6 HYP HD23 H 3.729 0.000 1 26 7 7 GLY H H 9.414 0.001 1 27 7 7 GLY HA2 H 3.593 0.001 2 28 7 7 GLY HA3 H 4.527 0.000 2 29 8 8 ALA H H 8.308 0.001 1 30 8 8 ALA HA H 4.383 0.000 1 31 8 8 ALA HB H 1.497 0.001 1 32 9 9 THR H H 8.449 0.001 1 33 9 9 THR HA H 4.638 0.057 1 34 9 9 THR HB H 3.992 0.061 1 35 9 9 THR HG2 H 1.274 0.060 1 36 10 10 CYS H H 8.191 0.001 1 37 10 10 CYS HA H 4.817 0.003 1 38 10 10 CYS HB2 H 3.128 0.001 2 39 10 10 CYS HB3 H 3.245 0.001 2 40 11 11 GLY H H 8.416 0.003 1 41 11 11 GLY HA2 H 3.670 0.010 2 42 11 11 GLY HA3 H 4.185 0.001 2 43 12 12 LYS H H 7.947 0.001 1 44 12 12 LYS HA H 4.286 0.000 1 45 13 13 LEU H H 8.497 0.001 1 46 13 13 LEU HA H 4.158 0.001 1 47 13 13 LEU HB2 H 1.755 0.000 2 48 13 13 LEU HB3 H 1.613 0.000 2 49 13 13 LEU HG H 1.541 0.000 1 50 13 13 LEU HD2 H 0.894 0.005 1 51 14 14 ARG H H 8.052 0.001 1 52 14 14 ARG HA H 4.239 0.001 1 53 14 14 ARG HB2 H 1.928 0.002 2 54 14 14 ARG HB3 H 1.764 0.001 2 55 14 14 ARG HG3 H 1.476 0.001 1 56 14 14 ARG HD2 H 3.085 0.001 1 57 14 14 ARG HE H 7.133 0.001 1 58 15 15 LEU H H 7.951 0.002 1 59 15 15 LEU HA H 4.334 0.000 1 60 15 15 LEU HB2 H 1.580 0.000 2 61 15 15 LEU HB3 H 1.703 0.000 2 62 15 15 LEU HD1 H 0.766 0.000 1 63 16 16 TYR H H 8.297 0.001 1 64 16 16 TYR HA H 4.659 0.001 1 65 16 16 TYR HB2 H 3.022 0.001 1 66 16 16 TYR HB3 H 3.021 0.001 1 67 16 16 TYR HD1 H 7.157 0.002 3 68 16 16 TYR HD2 H 7.157 0.002 3 69 16 16 TYR HE1 H 6.859 0.009 3 70 16 16 TYR HE2 H 6.859 0.009 3 71 17 17 CYS H H 9.099 0.002 1 72 17 17 CYS HA H 4.648 0.078 1 73 17 17 CYS HB2 H 2.335 0.048 2 74 17 17 CYS HB3 H 3.277 0.049 2 75 18 18 CYS H H 10.110 0.001 1 76 18 18 CYS HA H 4.278 0.056 1 77 18 18 CYS HB2 H 2.678 0.050 2 78 18 18 CYS HB3 H 3.113 0.044 2 79 19 19 SER H H 9.221 0.001 1 80 19 19 SER HA H 4.262 0.000 1 81 19 19 SER HB2 H 3.733 0.000 2 82 19 19 SER HB3 H 4.197 0.066 2 83 20 20 GLY H H 7.712 0.001 1 84 20 20 GLY HA2 H 3.766 0.061 2 85 20 20 GLY HA3 H 4.235 0.049 2 86 21 21 PHE H H 8.641 0.002 1 87 21 21 PHE HA H 4.916 0.054 1 88 21 21 PHE HB2 H 2.767 0.050 2 89 21 21 PHE HB3 H 3.147 0.045 2 90 21 21 PHE HD1 H 7.131 0.001 3 91 21 21 PHE HD2 H 7.131 0.001 3 92 21 21 PHE HE1 H 7.346 0.006 3 93 21 21 PHE HE2 H 7.346 0.006 3 94 22 22 CYS H H 8.366 0.031 1 95 22 22 CYS HA H 4.675 0.056 1 96 22 22 CYS HB2 H 2.635 0.055 2 97 22 22 CYS HB3 H 2.957 0.058 2 98 23 23 ASP H H 8.294 0.001 1 99 23 23 ASP HA H 4.347 0.000 1 100 23 23 ASP HB2 H 2.391 0.002 2 101 23 23 ASP HB3 H 3.299 0.001 2 102 24 24 CYS H H 8.840 0.001 1 103 24 24 CYS HA H 4.258 0.000 1 104 24 24 CYS HB2 H 3.080 0.000 2 105 24 24 CYS HB3 H 3.021 0.000 2 106 25 25 TYR H H 8.406 0.000 1 107 25 25 TYR HA H 4.394 0.001 1 108 25 25 TYR HB2 H 3.279 0.001 2 109 25 25 TYR HB3 H 3.230 0.001 2 110 25 25 TYR HD1 H 7.304 0.001 3 111 25 25 TYR HD2 H 7.304 0.001 3 112 25 25 TYR HE1 H 6.890 0.004 3 113 25 25 TYR HE2 H 6.890 0.004 3 114 26 26 THR H H 7.599 0.057 1 115 26 26 THR HA H 4.238 0.000 1 116 26 26 THR HB H 4.357 0.001 1 117 26 26 THR HG2 H 1.242 0.002 1 118 27 27 LYS H H 8.416 0.001 1 119 27 27 LYS HA H 3.666 0.049 1 120 27 27 LYS HB2 H 2.048 0.059 2 121 27 27 LYS HB3 H 2.182 0.067 2 122 27 27 LYS HG2 H 1.351 0.002 2 123 27 27 LYS HG3 H 1.350 0.001 2 124 27 27 LYS HD2 H 1.566 0.071 2 125 27 27 LYS HD3 H 1.630 0.059 2 126 27 27 LYS HE2 H 3.036 0.000 1 127 27 27 LYS HE3 H 3.036 0.000 1 128 27 27 LYS HZ H 7.532 0.000 1 129 28 28 THR H H 7.210 0.003 1 130 28 28 THR HA H 5.285 0.000 1 131 28 28 THR HB H 3.711 0.000 1 132 28 28 THR HG2 H 1.033 0.001 1 133 29 29 CYS H H 9.006 0.007 1 134 29 29 CYS HA H 5.045 0.002 1 135 29 29 CYS HB2 H 2.881 0.003 2 136 29 29 CYS HB3 H 3.312 0.002 2 137 30 30 LYS H H 8.669 0.002 1 138 30 30 LYS HA H 4.825 0.000 1 139 30 30 LYS HB2 H 1.635 0.000 2 140 30 30 LYS HB3 H 1.946 0.002 2 141 30 30 LYS HG2 H 1.496 0.000 1 142 30 30 LYS HG3 H 1.496 0.000 1 143 30 30 LYS HD2 H 1.751 0.001 2 144 30 30 LYS HD3 H 1.751 0.000 2 145 30 30 LYS HE2 H 2.987 0.002 1 146 30 30 LYS HE3 H 2.987 0.002 1 147 30 30 LYS HZ H 7.605 0.000 1 148 31 31 ASP H H 8.763 0.002 1 149 31 31 ASP HA H 4.737 0.068 1 150 31 31 ASP HB2 H 2.685 0.013 2 151 31 31 ASP HB3 H 2.818 0.017 2 152 32 32 LYS H H 8.503 0.001 1 153 32 32 LYS HA H 4.066 0.000 1 154 32 32 LYS HG3 H 1.288 0.000 1 155 33 33 SER H H 8.266 0.001 1 156 33 33 SER HA H 4.327 0.001 1 157 33 33 SER HB2 H 3.776 0.001 2 158 33 33 SER HB3 H 3.829 0.002 2 159 34 34 SER H H 8.204 0.001 1 160 34 34 SER HA H 4.472 0.001 1 161 34 34 SER HB2 H 3.903 0.000 1 162 34 34 SER HB3 H 3.903 0.000 1 163 35 35 ALA H H 8.076 0.001 1 164 35 35 ALA HA H 4.225 0.000 1 165 35 35 ALA HB H 1.344 0.000 1 stop_ save_