data_16140 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; [Sec13,Sec14]-kappa-hexatoxin-Hv1c ; _BMRB_accession_number 16140 _BMRB_flat_file_name bmr16140.str _Entry_type original _Submission_date 2009-01-27 _Accession_date 2009-01-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Variant of kappa-hexatoxin-Hv1c in which vicinal disulfide bond has been replaced with a vicinal diselenide bond' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 King Glenn F. . 2 Mobli Mehdi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 190 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-20 update BMRB 'complete entry citation' 2010-01-11 original author 'original release' stop_ _Original_release_date 2009-01-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Direct visualization of disulfide bonds through diselenide proxies using 77Se NMR spectroscopy. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19890933 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mobli Mehdi . . 2 'de Araujo' 'Aline Dantas' . . 3 Lambert Lynette K. . 4 Pierens Gregory K. . 5 Windley Monique J. . 6 Nicholson Graham M. . 7 Alewood Paul F. . 8 King Glenn F. . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 48 _Journal_issue 49 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9312 _Page_last 9314 _Year 2009 _Details . loop_ _Keyword 'diselenide bond' kappa-atracotoxin kappa-hexatoxin 'redox-active disulfide' selenocysteine stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Reference_citation _Saveframe_category citation _Citation_full . _Citation_title ; Discovery and characterization of a family of insecticidal neurotoxins with a rare vicinal disulfide bridge ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10881200 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Xiu-hong . . stop_ _Journal_abbreviation 'Nat. Struct. Biol.' _Journal_name_full . _Journal_volume 7 _Journal_issue 6 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 505 _Page_last 513 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Monomer _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Monomer $kappa-hexatoxin-Hv1c 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_kappa-hexatoxin-Hv1c _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common kappa-hexatoxin-Hv1c _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Insecticidal neurotoxin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; AICTGADRPCAAXXPCCPGT SCKAESNGVSYCRKDEP ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ILE 3 CYS 4 THR 5 GLY 6 ALA 7 ASP 8 ARG 9 PRO 10 CYS 11 ALA 12 ALA 13 SEC 14 SEC 15 PRO 16 CYS 17 CYS 18 PRO 19 GLY 20 THR 21 SER 22 CYS 23 LYS 24 ALA 25 GLU 26 SER 27 ASN 28 GLY 29 VAL 30 SER 31 TYR 32 CYS 33 ARG 34 LYS 35 ASP 36 GLU 37 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1DL0 . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_SEC _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common SELENOCYSTEINE _BMRB_code SEC _PDB_code SEC _Standard_residue_derivative . _Molecular_mass 168.053 _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 . ? CB CB C . 0 . ? SE SE SE . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HE HE 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 H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB SE ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SE HE ? ? DOUB C O ? ? SING C OXT ? ? 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 $kappa-hexatoxin-Hv1c spider 6904 Eukaryota Metazoa Hadronyche versuta 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 $kappa-hexatoxin-Hv1c '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 $kappa-hexatoxin-Hv1c 0.5 mM 'natural abundance' H2O 93 % 'natural abundance' D2O 7 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.01 . M pH 4.1 . 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' 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 Monomer _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 ALA H H 8.04 0.02 1 2 1 1 ALA HA H 4.08 0.02 1 3 1 1 ALA HB H 1.52 0.02 1 4 2 2 ILE H H 8.43 0.02 1 5 2 2 ILE HA H 4.21 0.02 1 6 2 2 ILE HB H 1.80 0.02 1 7 2 2 ILE HD1 H 0.84 0.02 1 8 2 2 ILE HG12 H 1.16 0.02 1 9 2 2 ILE HG13 H 1.43 0.02 1 10 2 2 ILE HG2 H 0.88 0.02 1 11 3 3 CYS H H 8.18 0.02 1 12 3 3 CYS HA H 4.92 0.02 1 13 3 3 CYS HB2 H 3.13 0.02 1 14 3 3 CYS HB3 H 3.27 0.02 1 15 4 4 THR H H 8.56 0.02 1 16 4 4 THR HA H 3.99 0.02 1 17 4 4 THR HB H 3.99 0.02 1 18 4 4 THR HG2 H 1.32 0.02 1 19 5 5 GLY H H 8.52 0.02 1 20 5 5 GLY HA2 H 3.80 0.02 1 21 5 5 GLY HA3 H 3.63 0.02 1 22 6 6 ALA H H 7.84 0.02 1 23 6 6 ALA HA H 3.71 0.02 1 24 6 6 ALA HB H 1.22 0.02 1 25 7 7 ASP H H 9.44 0.02 1 26 7 7 ASP HA H 4.14 0.02 1 27 7 7 ASP HB2 H 3.11 0.02 2 28 7 7 ASP HB3 H 2.99 0.02 2 29 8 8 ARG H H 7.57 0.02 1 30 8 8 ARG HA H 4.88 0.02 1 31 8 8 ARG HB2 H 1.85 0.02 1 32 8 8 ARG HB3 H 1.77 0.02 1 33 8 8 ARG HD2 H 3.16 0.02 1 34 8 8 ARG HD3 H 3.16 0.02 1 35 8 8 ARG HE H 7.22 0.02 1 36 8 8 ARG HG2 H 1.54 0.02 1 37 8 8 ARG HG3 H 1.59 0.02 1 38 9 9 PRO HA H 4.25 0.02 1 39 9 9 PRO HB2 H 2.04 0.02 2 40 9 9 PRO HB3 H 1.92 0.02 2 41 9 9 PRO HD2 H 3.56 0.02 1 42 9 9 PRO HD3 H 3.82 0.02 1 43 9 9 PRO HG2 H 1.69 0.02 2 44 9 9 PRO HG3 H 1.64 0.02 2 45 10 10 CYS H H 7.96 0.02 1 46 10 10 CYS HA H 4.44 0.02 1 47 10 10 CYS HB2 H 2.91 0.02 1 48 10 10 CYS HB3 H 3.18 0.02 1 49 11 11 ALA H H 8.69 0.02 1 50 11 11 ALA HA H 4.56 0.02 1 51 11 11 ALA HB H 1.44 0.02 1 52 12 12 ALA H H 8.65 0.02 1 53 12 12 ALA HA H 3.95 0.02 1 54 12 12 ALA HB H 1.36 0.02 1 55 13 13 SEC H H 8.37 0.02 1 56 13 13 SEC HA H 4.17 0.02 1 57 13 13 SEC HB2 H 3.83 0.02 1 58 13 13 SEC HB3 H 3.47 0.02 1 59 14 14 SEC H H 7.05 0.02 1 60 14 14 SEC HA H 5.19 0.02 1 61 14 14 SEC HB2 H 3.28 0.02 1 62 14 14 SEC HB3 H 3.13 0.02 1 63 15 15 PRO HA H 4.47 0.02 1 64 15 15 PRO HB2 H 2.37 0.02 1 65 15 15 PRO HB3 H 2.37 0.02 1 66 15 15 PRO HD2 H 3.74 0.02 1 67 15 15 PRO HD3 H 3.70 0.02 1 68 15 15 PRO HG2 H 2.00 0.02 2 69 15 15 PRO HG3 H 1.89 0.02 2 70 16 16 CYS H H 8.96 0.02 1 71 16 16 CYS HA H 4.99 0.02 1 72 16 16 CYS HB2 H 2.22 0.02 1 73 16 16 CYS HB3 H 4.08 0.02 1 74 17 17 CYS H H 8.97 0.02 1 75 17 17 CYS HA H 4.59 0.02 1 76 17 17 CYS HB2 H 2.43 0.02 1 77 17 17 CYS HB3 H 3.33 0.02 1 78 18 18 PRO HA H 4.41 0.02 1 79 18 18 PRO HB2 H 2.34 0.02 2 80 18 18 PRO HB3 H 2.15 0.02 2 81 18 18 PRO HD2 H 3.96 0.02 2 82 18 18 PRO HD3 H 3.70 0.02 2 83 18 18 PRO HG2 H 2.06 0.02 2 84 18 18 PRO HG3 H 1.84 0.02 2 85 19 19 GLY H H 8.93 0.02 1 86 19 19 GLY HA2 H 4.36 0.02 2 87 19 19 GLY HA3 H 3.68 0.02 2 88 20 20 THR H H 8.27 0.02 1 89 20 20 THR HA H 5.08 0.02 1 90 20 20 THR HB H 3.57 0.02 1 91 20 20 THR HG1 H 5.41 0.02 1 92 20 20 THR HG2 H 0.83 0.02 1 93 21 21 SER H H 8.77 0.02 1 94 21 21 SER HA H 4.66 0.02 1 95 21 21 SER HB2 H 3.77 0.02 1 96 21 21 SER HB3 H 3.88 0.02 1 97 22 22 CYS H H 9.10 0.02 1 98 22 22 CYS HA H 4.48 0.02 1 99 22 22 CYS HB2 H 3.18 0.02 2 100 22 22 CYS HB3 H 3.09 0.02 2 101 23 23 LYS H H 9.40 0.02 1 102 23 23 LYS HA H 4.72 0.02 1 103 23 23 LYS HB2 H 1.80 0.02 1 104 23 23 LYS HB3 H 1.86 0.02 1 105 23 23 LYS HD2 H 1.69 0.02 2 106 23 23 LYS HD3 H 1.62 0.02 2 107 23 23 LYS HE2 H 2.95 0.02 2 108 23 23 LYS HE3 H 2.92 0.02 2 109 23 23 LYS HG2 H 1.40 0.02 1 110 23 23 LYS HG3 H 1.44 0.02 1 111 24 24 ALA H H 8.70 0.02 1 112 24 24 ALA HA H 4.62 0.02 1 113 24 24 ALA HB H 1.30 0.02 1 114 25 25 GLU H H 8.56 0.02 1 115 25 25 GLU HA H 4.77 0.02 1 116 25 25 GLU HB2 H 2.28 0.02 1 117 25 25 GLU HB3 H 2.36 0.02 1 118 25 25 GLU HG2 H 2.59 0.02 1 119 25 25 GLU HG3 H 2.62 0.02 1 120 26 26 SER H H 8.73 0.02 1 121 26 26 SER HA H 4.23 0.02 1 122 26 26 SER HB2 H 3.96 0.02 2 123 26 26 SER HB3 H 3.93 0.02 2 124 27 27 ASN H H 8.18 0.02 1 125 27 27 ASN HA H 4.62 0.02 1 126 27 27 ASN HB2 H 3.10 0.02 2 127 27 27 ASN HB3 H 2.85 0.02 2 128 27 27 ASN HD21 H 7.50 0.02 2 129 27 27 ASN HD22 H 6.83 0.02 2 130 28 28 GLY H H 8.14 0.02 1 131 28 28 GLY HA2 H 4.17 0.02 2 132 28 28 GLY HA3 H 3.77 0.02 2 133 29 29 VAL H H 7.67 0.02 1 134 29 29 VAL HA H 4.10 0.02 1 135 29 29 VAL HB H 2.08 0.02 1 136 29 29 VAL HG1 H 0.69 0.02 1 137 29 29 VAL HG2 H 0.81 0.02 1 138 30 30 SER H H 8.14 0.02 1 139 30 30 SER HA H 5.29 0.02 1 140 30 30 SER HB2 H 3.56 0.02 1 141 30 30 SER HB3 H 3.81 0.02 1 142 31 31 TYR H H 8.60 0.02 1 143 31 31 TYR HA H 4.96 0.02 1 144 31 31 TYR HB2 H 2.59 0.02 1 145 31 31 TYR HB3 H 2.49 0.02 1 146 31 31 TYR HD1 H 6.69 0.02 1 147 31 31 TYR HD2 H 6.69 0.02 1 148 31 31 TYR HE1 H 6.69 0.02 1 149 31 31 TYR HE2 H 6.69 0.02 1 150 32 32 CYS H H 8.81 0.02 1 151 32 32 CYS HA H 4.88 0.02 1 152 32 32 CYS HB2 H 3.06 0.02 1 153 32 32 CYS HB3 H 2.77 0.02 1 154 33 33 ARG H H 9.23 0.02 1 155 33 33 ARG HA H 4.85 0.02 1 156 33 33 ARG HB2 H 1.97 0.02 1 157 33 33 ARG HB3 H 1.97 0.02 1 158 33 33 ARG HD2 H 3.11 0.02 1 159 33 33 ARG HD3 H 3.30 0.02 1 160 33 33 ARG HE H 7.31 0.02 1 161 33 33 ARG HG2 H 1.80 0.02 1 162 33 33 ARG HG3 H 1.84 0.02 1 163 34 34 LYS H H 9.03 0.02 1 164 34 34 LYS HA H 4.09 0.02 1 165 34 34 LYS HB2 H 1.79 0.02 2 166 34 34 LYS HB3 H 1.68 0.02 2 167 34 34 LYS HD2 H 1.69 0.02 2 168 34 34 LYS HD3 H 1.63 0.02 2 169 34 34 LYS HE2 H 2.94 0.02 1 170 34 34 LYS HE3 H 2.94 0.02 1 171 34 34 LYS HG2 H 1.47 0.02 2 172 34 34 LYS HG3 H 1.41 0.02 2 173 34 34 LYS HZ H 7.50 0.02 1 174 35 35 ASP H H 8.34 0.02 1 175 35 35 ASP HA H 4.60 0.02 1 176 35 35 ASP HB2 H 2.79 0.02 1 177 35 35 ASP HB3 H 2.60 0.02 1 178 36 36 GLU H H 8.32 0.02 1 179 36 36 GLU HA H 4.73 0.02 1 180 36 36 GLU HB2 H 2.12 0.02 2 181 36 36 GLU HB3 H 1.85 0.02 2 182 36 36 GLU HG2 H 2.46 0.02 2 183 36 36 GLU HG3 H 2.43 0.02 2 184 37 37 PRO HA H 4.33 0.02 1 185 37 37 PRO HB2 H 2.28 0.02 2 186 37 37 PRO HB3 H 2.03 0.02 2 187 37 37 PRO HD2 H 3.73 0.02 2 188 37 37 PRO HD3 H 3.69 0.02 2 189 37 37 PRO HG2 H 1.97 0.02 2 190 37 37 PRO HG3 H 1.92 0.02 2 stop_ save_