data_25971 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Resonance assignments and structure determination of poneritoxin, omega-PONTX-Ae1a, from Anochetus emarginatus ; _BMRB_accession_number 25971 _BMRB_flat_file_name bmr25971.str _Entry_type original _Submission_date 2016-02-03 _Accession_date 2016-02-03 _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 Chin Yanni K.-Y. . 2 Touchard Axel . . 3 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 91 "13C chemical shifts" 46 "15N chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-01-05 original BMRB . stop_ _Original_release_date 2016-02-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Isolation and characterization of a structurally unique beta-hairpin venom peptide from the predatory ant Anochetus emarginatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27474999 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Touchard Axel . . 2 Brust Andreas . . 3 Cardoso Fernanda C. . 4 Chin Yanni K.-Y. . 5 Herzig Volker . . 6 Jin Aihua . . 7 Dejean Alain . . 8 Alewood Paul . . 9 King Glenn F. . 10 Orivel Jerome . . 11 Escoubas Pierre . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1860 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2553 _Page_last 2562 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'poneritoxin, omega-PONTX-Ae1a' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 1742.081 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; WCASGCRKKRHGGCSCX ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 CYS 3 ALA 4 SER 5 GLY 6 CYS 7 ARG 8 LYS 9 LYS 10 ARG 11 HIS 12 GLY 13 GLY 14 CYS 15 SER 16 CYS 17 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 ants 486636 Eukaryota Metazoa Anochetus emarginatus 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AE1733 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' 'AMINO GROUP' 2 mM 'natural abundance' D2O 5 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ save_AE1733-D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' 'AMINO GROUP' 2 mM 'natural abundance' D2O 100 % 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CcpNmr_Analysis _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_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Dihedral angle prediction' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $AE1733 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $AE1733 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $AE1733 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AE1733 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AE1733-D2O save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $AE1733-D2O 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' 20 . mM pH 6 . 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 water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1 water N 15 protons ppm 4.773 internal indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AE1733 $AE1733-D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 TRP HA H 4.148 0.02 1 2 1 1 TRP HB2 H 3.286 0.02 2 3 1 1 TRP HB3 H 3.286 0.02 2 4 1 1 TRP HD1 H 7.217 0.02 1 5 1 1 TRP HE1 H 10.118 0.02 1 6 1 1 TRP HE3 H 7.411 0.02 1 7 1 1 TRP HZ2 H 7.418 0.02 1 8 1 1 TRP HZ3 H 7.042 0.02 1 9 1 1 TRP HH2 H 7.180 0.02 1 10 1 1 TRP CA C 56.768 0.3 1 11 1 1 TRP CB C 29.626 0.3 1 12 1 1 TRP CD1 C 128.073 0.3 1 13 1 1 TRP CE3 C 120.477 0.3 1 14 1 1 TRP CZ2 C 114.678 0.3 1 15 1 1 TRP CZ3 C 122.107 0.3 1 16 1 1 TRP CH2 C 124.708 0.3 1 17 1 1 TRP NE1 N 130.607 0.2 1 18 2 2 CYS H H 8.107 0.02 1 19 2 2 CYS HA H 4.595 0.02 1 20 2 2 CYS HB2 H 2.470 0.02 2 21 2 2 CYS HB3 H 2.695 0.02 2 22 2 2 CYS CA C 53.107 0.3 1 23 2 2 CYS CB C 40.932 0.3 1 24 2 2 CYS N N 121.932 0.2 1 25 3 3 ALA H H 8.281 0.02 1 26 3 3 ALA HA H 3.913 0.02 1 27 3 3 ALA HB H 1.370 0.02 1 28 3 3 ALA CA C 52.174 0.3 1 29 3 3 ALA CB C 19.322 0.3 1 30 3 3 ALA N N 126.160 0.2 1 31 4 4 SER H H 8.292 0.02 1 32 4 4 SER HA H 4.068 0.02 1 33 4 4 SER HB2 H 3.794 0.02 2 34 4 4 SER HB3 H 3.794 0.02 2 35 4 4 SER CA C 60.061 0.3 1 36 4 4 SER CB C 62.898 0.3 1 37 4 4 SER N N 114.350 0.2 1 38 5 5 GLY H H 8.618 0.02 1 39 5 5 GLY HA2 H 3.714 0.02 2 40 5 5 GLY HA3 H 4.087 0.02 2 41 5 5 GLY CA C 45.201 0.3 1 42 5 5 GLY N N 112.193 0.2 1 43 6 6 CYS H H 7.941 0.02 1 44 6 6 CYS HA H 4.998 0.02 1 45 6 6 CYS HB2 H 2.545 0.02 2 46 6 6 CYS HB3 H 3.415 0.02 2 47 6 6 CYS CA C 55.916 0.3 1 48 6 6 CYS CB C 47.041 0.3 1 49 6 6 CYS N N 118.252 0.2 1 50 7 7 ARG H H 8.626 0.02 1 51 7 7 ARG HA H 4.461 0.02 1 52 7 7 ARG HB2 H 1.647 0.02 2 53 7 7 ARG HB3 H 1.752 0.02 2 54 7 7 ARG HG2 H 1.522 0.02 1 55 7 7 ARG HG3 H 1.522 0.02 1 56 7 7 ARG HD2 H 3.093 0.02 1 57 7 7 ARG HD3 H 3.093 0.02 1 58 7 7 ARG HE H 7.054 0.02 1 59 7 7 ARG CA C 55.039 0.3 1 60 7 7 ARG CB C 32.252 0.3 1 61 7 7 ARG CG C 26.884 0.3 1 62 7 7 ARG CD C 43.267 0.3 1 63 7 7 ARG N N 121.253 0.2 1 64 7 7 ARG NE N 84.593 0.2 1 65 8 8 LYS H H 8.450 0.02 1 66 8 8 LYS HA H 4.361 0.02 1 67 8 8 LYS HB2 H 1.691 0.02 2 68 8 8 LYS HB3 H 1.604 0.02 2 69 8 8 LYS HG2 H 1.333 0.02 1 70 8 8 LYS HG3 H 1.333 0.02 1 71 8 8 LYS HD2 H 1.576 0.02 2 72 8 8 LYS HD3 H 1.576 0.02 2 73 8 8 LYS HE2 H 2.883 0.02 2 74 8 8 LYS HE3 H 2.883 0.02 2 75 8 8 LYS CA C 56.880 0.3 1 76 8 8 LYS CB C 32.958 0.3 1 77 8 8 LYS CG C 24.831 0.3 1 78 8 8 LYS CD C 29.061 0.3 1 79 8 8 LYS CE C 42.014 0.3 1 80 8 8 LYS N N 123.490 0.2 1 81 9 9 LYS H H 8.035 0.02 1 82 9 9 LYS HA H 4.295 0.02 1 83 9 9 LYS HB2 H 1.483 0.02 2 84 9 9 LYS HB3 H 1.757 0.02 2 85 9 9 LYS HG2 H 1.278 0.02 2 86 9 9 LYS HG3 H 1.233 0.02 2 87 9 9 LYS HD2 H 1.550 0.02 1 88 9 9 LYS HD3 H 1.550 0.02 1 89 9 9 LYS HE2 H 2.868 0.02 2 90 9 9 LYS HE3 H 2.868 0.02 2 91 9 9 LYS CA C 55.640 0.3 1 92 9 9 LYS CB C 33.301 0.3 1 93 9 9 LYS CG C 25.186 0.3 1 94 9 9 LYS CD C 29.207 0.3 1 95 9 9 LYS CE C 41.742 0.3 1 96 9 9 LYS N N 124.147 0.2 1 97 10 10 ARG H H 8.587 0.02 1 98 10 10 ARG HA H 3.915 0.02 1 99 10 10 ARG HB2 H 1.499 0.02 2 100 10 10 ARG HB3 H 1.661 0.02 2 101 10 10 ARG HG2 H 1.379 0.02 2 102 10 10 ARG HG3 H 1.252 0.02 2 103 10 10 ARG HD2 H 3.043 0.02 2 104 10 10 ARG HD3 H 3.043 0.02 2 105 10 10 ARG HE H 7.123 0.02 1 106 10 10 ARG CA C 58.177 0.3 1 107 10 10 ARG CB C 30.043 0.3 1 108 10 10 ARG CG C 26.975 0.3 1 109 10 10 ARG CD C 43.115 0.3 1 110 10 10 ARG N N 122.770 0.2 1 111 10 10 ARG NE N 84.372 0.2 1 112 11 11 HIS H H 8.513 0.02 1 113 11 11 HIS HA H 4.608 0.02 1 114 11 11 HIS HB2 H 3.159 0.02 2 115 11 11 HIS HB3 H 3.348 0.02 2 116 11 11 HIS HD2 H 7.183 0.02 1 117 11 11 HIS HE1 H 8.443 0.02 1 118 11 11 HIS CA C 55.459 0.3 1 119 11 11 HIS CB C 28.133 0.3 1 120 11 11 HIS CD2 C 119.842 0.3 1 121 11 11 HIS CE1 C 136.622 0.3 1 122 11 11 HIS N N 115.588 0.2 1 123 12 12 GLY H H 7.823 0.02 1 124 12 12 GLY HA2 H 3.717 0.02 2 125 12 12 GLY HA3 H 4.213 0.02 2 126 12 12 GLY CA C 45.018 0.3 1 127 12 12 GLY N N 108.461 0.2 1 128 13 13 GLY H H 8.064 0.02 1 129 13 13 GLY HA2 H 3.907 0.02 2 130 13 13 GLY HA3 H 4.054 0.02 2 131 13 13 GLY CA C 44.621 0.3 1 132 13 13 GLY N N 108.511 0.2 1 133 14 14 CYS H H 8.539 0.02 1 134 14 14 CYS HA H 5.069 0.02 1 135 14 14 CYS HB2 H 2.854 0.02 2 136 14 14 CYS HB3 H 2.770 0.02 2 137 14 14 CYS CA C 54.878 0.3 1 138 14 14 CYS CB C 43.567 0.3 1 139 14 14 CYS N N 118.343 0.2 1 140 15 15 SER H H 9.184 0.02 1 141 15 15 SER HA H 4.623 0.02 1 142 15 15 SER HB2 H 3.692 0.02 2 143 15 15 SER HB3 H 3.732 0.02 2 144 15 15 SER CA C 57.394 0.3 1 145 15 15 SER CB C 63.882 0.3 1 146 15 15 SER N N 119.360 0.2 1 147 16 16 CYS H H 8.819 0.02 1 148 16 16 CYS HA H 4.808 0.02 1 149 16 16 CYS HB2 H 2.877 0.02 2 150 16 16 CYS HB3 H 3.146 0.02 2 151 16 16 CYS CA C 54.756 0.3 1 152 16 16 CYS CB C 44.121 0.3 1 153 16 16 CYS N N 125.118 0.2 1 154 17 17 NH2 HN1 H 7.538 0.02 2 155 17 17 NH2 HN2 H 7.198 0.02 2 156 17 17 NH2 N N 108.235 0.2 1 stop_ save_