data_30413 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; JzTx-V toxin peptide, wild-type ; _BMRB_accession_number 30413 _BMRB_flat_file_name bmr30413.str _Entry_type original _Submission_date 2018-02-22 _Accession_date 2018-02-22 _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 Jordan J. B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-10 original BMRB . stop_ _Original_release_date 2018-05-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Pharmacological characterization of potent and selective NaV1.7 inhibitors engineered from Chilobrachys jingzhao tarantula venom peptide JzTx-V. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29723257 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Moyer B. D. . 2 Murray J. K. . 3 Ligutti J. . . 4 Andrews K. . . 5 Favreau P. . . 6 Jordan J. B. . 7 Lee J. H. . 8 Liu D. . . 9 Long J. . . 10 Sham K. . . 11 Shi L. . . 12 Stocklin R. . . 13 Wu B. . . 14 Yin R. . . 15 Yu V. . . 16 Zou A. . . 17 Biswas K. . . 18 Miranda L. P. . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_volume 13 _Journal_issue 5 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0196791 _Page_last e0196791 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Beta/kappa-theraphotoxin-Cg2a _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 3758.600 _Mol_thiol_state 'all disulfide bound' _Details Pra-[Nle6]JzTx-V(1-29) ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; RYCQKWXWTCDSKRACCEGL RCKLWCRKII ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 TYR 3 CYS 4 GLN 5 LYS 6 TRP 7 NLE 8 TRP 9 THR 10 CYS 11 ASP 12 SER 13 LYS 14 ARG 15 ALA 16 CYS 17 CYS 18 GLU 19 GLY 20 LEU 21 ARG 22 CYS 23 LYS 24 LEU 25 TRP 26 CYS 27 ARG 28 LYS 29 ILE 30 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_NLE _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common NORLEUCINE _BMRB_code NLE _PDB_code NLE _Standard_residue_derivative . _Molecular_mass 131.173 _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 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HE3 HE3 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD CE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE HE3 ? ? 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 'Chinese earth tiger tarantula' 278060 Eukaryota Metazoa Chilobrachys guangxiensis 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 '5 mg/mL JzTx-V toxin peptide, wild type, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5 mg/mL 'natural abundance' 'Sodium Phosphate' 20 mM 'natural abundance' 'Sodium Chloride' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_HMBC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HMBC' _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' 70 . mM pH 7 . pH pressure 760 . Torr 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 H 1 'methyl protons' ppm 0 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 NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' '2D HMBC' stop_ loop_ _Sample_label $sample_1 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 6 6 TRP H H 7.832 0.020 1 2 6 6 TRP HA H 5.124 0.020 1 3 6 6 TRP HB2 H 2.974 0.020 2 4 6 6 TRP HB3 H 3.280 0.020 2 5 6 6 TRP HD1 H 7.790 0.020 1 6 6 6 TRP HE1 H 11.004 0.020 1 7 6 6 TRP HZ2 H 7.736 0.020 1 8 6 6 TRP HZ3 H 7.304 0.020 1 9 6 6 TRP HH2 H 7.297 0.020 1 10 7 7 NLE H H 9.130 0.020 1 11 7 7 NLE HA H 3.743 0.020 1 12 7 7 NLE HB2 H 1.932 0.020 2 13 7 7 NLE HB3 H 1.564 0.020 2 14 7 7 NLE HD2 H 0.358 0.020 1 15 7 7 NLE HE1 H 0.159 0.020 1 16 7 7 NLE HE2 H 0.159 0.020 1 17 7 7 NLE HE3 H 0.159 0.020 1 18 7 7 NLE HG2 H 0.577 0.020 2 19 7 7 NLE HG3 H 0.695 0.020 2 20 8 8 TRP H H 8.871 0.020 1 21 8 8 TRP HA H 5.091 0.020 1 22 8 8 TRP HB2 H 3.569 0.020 2 23 8 8 TRP HB3 H 3.763 0.020 2 24 8 8 TRP HD1 H 7.210 0.020 1 25 8 8 TRP HE1 H 10.250 0.020 1 26 8 8 TRP HZ2 H 7.747 0.020 1 27 8 8 TRP HZ3 H 7.468 0.020 1 28 8 8 TRP HH2 H 7.503 0.020 1 29 9 9 THR H H 8.539 0.020 1 30 9 9 THR HA H 4.671 0.020 1 31 9 9 THR HB H 4.445 0.020 1 32 9 9 THR HG2 H 1.512 0.020 1 33 10 10 CYS H H 8.116 0.020 1 34 10 10 CYS HA H 5.178 0.020 1 35 10 10 CYS HB2 H 3.378 0.020 2 36 10 10 CYS HB3 H 3.343 0.020 2 37 11 11 ASP H H 8.618 0.020 1 38 11 11 ASP HA H 4.595 0.020 1 39 11 11 ASP HB2 H 3.347 0.020 2 40 11 11 ASP HB3 H 3.293 0.020 2 41 14 14 ARG H H 8.485 0.020 1 42 14 14 ARG HA H 4.597 0.020 1 43 14 14 ARG HB2 H 2.062 0.020 2 44 14 14 ARG HB3 H 1.966 0.020 2 45 14 14 ARG HG2 H 1.602 0.020 2 46 14 14 ARG HG3 H 1.521 0.020 2 47 14 14 ARG HD2 H 3.128 0.020 1 48 15 15 ALA H H 8.486 0.020 1 49 15 15 ALA HA H 4.654 0.020 1 50 15 15 ALA HB H 1.814 0.020 1 51 16 16 CYS H H 9.042 0.020 1 52 16 16 CYS HA H 5.158 0.020 1 53 16 16 CYS HB2 H 3.334 0.020 2 54 16 16 CYS HB3 H 2.700 0.020 2 55 18 18 GLU H H 8.384 0.020 1 56 18 18 GLU HA H 4.213 0.020 1 57 18 18 GLU HB2 H 2.137 0.020 2 58 18 18 GLU HB3 H 2.084 0.020 2 59 18 18 GLU HG3 H 2.430 0.020 1 60 19 19 GLY H H 8.878 0.020 1 61 19 19 GLY HA2 H 4.348 0.020 2 62 19 19 GLY HA3 H 3.757 0.020 2 63 20 20 LEU H H 7.653 0.020 1 64 20 20 LEU HA H 5.331 0.020 1 65 20 20 LEU HB2 H 1.365 0.020 2 66 20 20 LEU HB3 H 1.501 0.020 2 67 20 20 LEU HG H 2.255 0.020 1 68 20 20 LEU HD1 H 0.859 0.020 2 69 20 20 LEU HD2 H 0.969 0.020 2 70 21 21 ARG H H 9.383 0.020 1 71 21 21 ARG HA H 4.837 0.020 1 72 21 21 ARG HB2 H 1.778 0.020 1 73 21 21 ARG HG2 H 1.632 0.020 2 74 21 21 ARG HG3 H 1.583 0.020 2 75 21 21 ARG HD3 H 3.274 0.020 1 76 22 22 CYS H H 9.224 0.020 1 77 22 22 CYS HA H 4.777 0.020 1 78 22 22 CYS HB2 H 2.951 0.020 2 79 22 22 CYS HB3 H 3.520 0.020 2 80 23 23 LYS H H 8.112 0.020 1 81 23 23 LYS HA H 4.376 0.020 1 82 23 23 LYS HB3 H 1.714 0.020 1 83 23 23 LYS HD2 H 1.636 0.020 1 84 24 24 LEU H H 8.839 0.020 1 85 24 24 LEU HA H 4.044 0.020 1 86 24 24 LEU HB2 H 2.418 0.020 2 87 24 24 LEU HB3 H 1.737 0.020 2 88 24 24 LEU HG H 1.598 0.020 1 89 24 24 LEU HD1 H 1.046 0.020 1 90 25 25 TRP H H 8.563 0.020 1 91 25 25 TRP HA H 5.505 0.020 1 92 25 25 TRP HB2 H 3.214 0.020 2 93 25 25 TRP HB3 H 2.908 0.020 2 94 25 25 TRP HD1 H 7.137 0.020 1 95 25 25 TRP HE1 H 10.480 0.020 1 96 25 25 TRP HZ2 H 7.607 0.020 1 97 25 25 TRP HZ3 H 7.297 0.020 1 98 25 25 TRP HH2 H 7.383 0.020 1 99 26 26 CYS H H 8.957 0.020 1 100 26 26 CYS HA H 4.946 0.020 1 101 26 26 CYS HB2 H 2.993 0.020 2 102 26 26 CYS HB3 H 3.706 0.020 2 103 27 27 ARG H H 9.692 0.020 1 104 27 27 ARG HA H 5.233 0.020 1 105 27 27 ARG HB2 H 2.202 0.020 2 106 27 27 ARG HB3 H 1.861 0.020 2 107 27 27 ARG HG2 H 1.653 0.020 2 108 27 27 ARG HG3 H 1.716 0.020 2 109 27 27 ARG HD2 H 2.978 0.020 2 110 27 27 ARG HD3 H 3.189 0.020 2 111 27 27 ARG HE H 6.186 0.020 1 112 28 28 LYS H H 8.674 0.020 1 113 28 28 LYS HA H 4.412 0.020 1 114 28 28 LYS HB2 H 1.775 0.020 2 115 28 28 LYS HB3 H 1.613 0.020 2 116 28 28 LYS HG2 H 1.058 0.020 2 117 28 28 LYS HG3 H 1.108 0.020 2 118 28 28 LYS HD2 H 1.305 0.020 2 119 28 28 LYS HD3 H 1.198 0.020 2 120 28 28 LYS HE2 H 2.927 0.020 1 121 29 29 ILE H H 8.021 0.020 1 122 29 29 ILE HA H 4.152 0.020 1 123 29 29 ILE HB H 1.833 0.020 1 124 29 29 ILE HG12 H 1.754 0.020 1 125 29 29 ILE HG2 H 1.611 0.020 1 126 29 29 ILE HD1 H 1.033 0.020 1 stop_ save_