data_30778 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of protonectin-F, a derived peptide from wasp ; _BMRB_accession_number 30778 _BMRB_flat_file_name bmr30778.str _Entry_type original _Submission_date 2020-07-20 _Accession_date 2020-07-20 _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 Muller J. A.I. . 2 Craik D. J. . 3 Koehbach J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 64 "13C chemical shifts" 40 "15N chemical shifts" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-14 original BMRB . stop_ _Original_release_date 2020-08-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antimicrobial and anticancer properties of synthetic peptides derived from the wasp Parachartergus fraternus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33244888 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muller Jessica . . 2 Lawrence Nicole . . 3 Chan 'Lai Yue' Y. . 4 Harvey Peta J. . 5 Elliott Alysha G. . 6 Blaskovich Mark . . 7 Goncalves Jacqueline C. . 8 Galante Priscilla . . 9 Mortari Marcia R. . 10 Toffoli-Kadri Monica C. . 11 Koehbach Johannes . . 12 Craik David . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume . _Journal_issue . _Journal_ISSN 1439-7633 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'protonectin-F, a derived peptide from wasp' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 1277.599 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; IFGTILGFLKGLX ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 PHE 3 GLY 4 THR 5 ILE 6 LEU 7 GLY 8 PHE 9 LEU 10 LYS 11 GLY 12 LEU 13 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_1 'Parachartergus fraternus' 91406 Eukaryota Metazoa Parachartergus fraternus 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 '1 mM peptide, 70% H20/30% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 pH 4.5 . 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 protons' ppm 0 internal indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 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' 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 unit_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 ILE HA H 3.732 0.009 1 2 1 1 ILE HB H 1.891 0.008 1 3 1 1 ILE HG12 H 1.391 0.014 2 4 1 1 ILE HG13 H 1.149 0.004 2 5 1 1 ILE HG2 H 0.937 0.007 . 6 1 1 ILE HD1 H 0.928 0.005 . 7 1 1 ILE CA C 61.150 0.000 1 8 1 1 ILE CB C 39.641 0.000 1 9 1 1 ILE CG1 C 26.582 0.007 1 10 1 1 ILE CG2 C 16.565 0.000 1 11 1 1 ILE CD1 C 12.425 0.000 1 12 2 2 PHE HA H 4.635 0.000 1 13 2 2 PHE HB2 H 3.187 0.005 2 14 2 2 PHE HB3 H 3.117 0.008 2 15 2 2 PHE CA C 58.660 0.000 1 16 2 2 PHE CB C 39.445 0.004 1 17 3 3 GLY H H 8.360 0.013 1 18 3 3 GLY HA2 H 3.962 0.006 2 19 3 3 GLY HA3 H 3.825 0.012 2 20 3 3 GLY CA C 46.085 0.012 1 21 3 3 GLY N N 108.822 0.000 1 22 4 4 THR H H 7.737 0.008 1 23 4 4 THR HA H 4.289 0.013 1 24 4 4 THR HB H 4.281 0.007 1 25 4 4 THR HG2 H 1.245 0.006 . 26 4 4 THR CA C 63.069 0.000 1 27 4 4 THR CB C 70.133 0.000 1 28 4 4 THR CG2 C 21.444 0.000 1 29 4 4 THR N N 113.307 0.000 1 30 5 5 ILE H H 7.875 0.006 1 31 5 5 ILE HA H 4.068 0.005 1 32 5 5 ILE HB H 1.958 0.005 1 33 5 5 ILE HG12 H 1.584 0.006 2 34 5 5 ILE HG13 H 1.293 0.004 2 35 5 5 ILE HG2 H 0.976 0.005 . 36 5 5 ILE HD1 H 0.894 0.005 . 37 5 5 ILE CA C 63.403 0.000 1 38 5 5 ILE CB C 38.212 0.000 1 39 5 5 ILE CG1 C 28.222 0.001 1 40 5 5 ILE CG2 C 16.952 0.000 1 41 5 5 ILE CD1 C 12.960 0.000 1 42 5 5 ILE N N 121.083 0.000 1 43 6 6 LEU H H 7.732 0.007 1 44 6 6 LEU HA H 4.108 0.008 1 45 6 6 LEU HB2 H 1.661 0.006 2 46 6 6 LEU HB3 H 1.557 0.006 2 47 6 6 LEU HG H 1.657 0.002 1 48 6 6 LEU HD1 H 0.936 0.010 . 49 6 6 LEU HD2 H 0.889 0.006 . 50 6 6 LEU CA C 57.858 0.000 1 51 6 6 LEU CB C 41.562 0.004 1 52 6 6 LEU CG C 27.057 0.000 1 53 6 6 LEU CD1 C 24.083 0.000 2 54 6 6 LEU CD2 C 23.074 0.000 2 55 6 6 LEU N N 120.238 0.000 1 56 7 7 GLY H H 7.955 0.006 1 57 7 7 GLY HA2 H 3.838 0.008 2 58 7 7 GLY HA3 H 3.749 0.011 2 59 7 7 GLY CA C 46.844 0.001 1 60 7 7 GLY N N 104.800 0.000 1 61 8 8 PHE H H 7.787 0.005 1 62 8 8 PHE HA H 4.429 0.007 1 63 8 8 PHE HB2 H 3.277 0.005 2 64 8 8 PHE HB3 H 3.219 0.004 2 65 8 8 PHE CA C 60.066 0.000 1 66 8 8 PHE CB C 38.992 0.008 1 67 8 8 PHE N N 121.458 0.000 1 68 9 9 LEU H H 8.233 0.004 1 69 9 9 LEU HA H 4.032 0.005 1 70 9 9 LEU HB2 H 1.914 0.006 2 71 9 9 LEU HB3 H 1.512 0.006 2 72 9 9 LEU HG H 1.915 0.007 1 73 9 9 LEU HD1 H 0.909 0.011 . 74 9 9 LEU HD2 H 0.902 0.005 . 75 9 9 LEU CA C 57.306 0.000 1 76 9 9 LEU CB C 41.845 0.006 1 77 9 9 LEU CG C 26.713 0.000 1 78 9 9 LEU CD1 C 24.996 0.000 2 79 9 9 LEU CD2 C 21.973 0.000 2 80 9 9 LEU N N 119.651 0.000 1 81 10 10 LYS H H 8.176 0.004 1 82 10 10 LYS HA H 4.117 0.004 1 83 10 10 LYS HB2 H 1.910 0.004 2 84 10 10 LYS HB3 H 1.689 0.007 2 85 10 10 LYS HG2 H 1.501 0.012 2 86 10 10 LYS HG3 H 1.501 0.012 2 87 10 10 LYS HD2 H 1.541 0.016 2 88 10 10 LYS HD3 H 1.531 0.012 2 89 10 10 LYS HE2 H 2.975 0.005 2 90 10 10 LYS HE3 H 2.975 0.005 2 91 10 10 LYS CA C 57.858 0.000 1 92 10 10 LYS CB C 32.324 0.000 1 93 10 10 LYS CG C 24.837 0.000 1 94 10 10 LYS CD C 24.841 0.000 1 95 10 10 LYS CE C 42.071 0.000 1 96 10 10 LYS N N 118.059 0.000 1 97 11 11 GLY H H 7.800 0.006 1 98 11 11 GLY HA2 H 3.960 0.008 2 99 11 11 GLY HA3 H 3.901 0.007 2 100 11 11 GLY CA C 45.688 0.011 1 101 11 11 GLY N N 106.463 0.000 1 102 12 12 LEU H H 7.629 0.004 1 103 12 12 LEU HA H 4.222 0.005 1 104 12 12 LEU HB2 H 1.708 0.007 2 105 12 12 LEU HB3 H 1.545 0.006 2 106 12 12 LEU HG H 1.622 0.006 1 107 12 12 LEU HD1 H 0.843 0.007 . 108 12 12 LEU HD2 H 0.783 0.006 . 109 12 12 LEU CA C 55.405 0.000 1 110 12 12 LEU CB C 42.445 0.000 1 111 12 12 LEU CG C 26.562 0.000 1 112 12 12 LEU CD1 C 24.842 0.000 2 113 12 12 LEU CD2 C 22.437 0.000 2 114 12 12 LEU N N 121.109 0.000 1 stop_ save_