data_30776 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of protonectin, a peptide from wasp ; _BMRB_accession_number 30776 _BMRB_flat_file_name bmr30776.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" 71 "13C chemical shifts" 46 "15N chemical shifts" 11 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 peptide' _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 1209.566 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; ILGTILGLLKGLX ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 LEU 3 GLY 4 THR 5 ILE 6 LEU 7 GLY 8 LEU 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 4.2 . 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 3.900 0.001 1 2 1 1 ILE HB H 2.010 0.002 1 3 1 1 ILE HG12 H 1.545 0.003 2 4 1 1 ILE HG13 H 1.287 0.007 2 5 1 1 ILE HG2 H 1.044 0.001 . 6 1 1 ILE HD1 H 0.966 0.003 . 7 1 1 ILE CA C 63.647 0.000 1 8 1 1 ILE CB C 42.106 0.000 1 9 1 1 ILE CG1 C 29.501 0.001 1 10 1 1 ILE CG2 C 19.182 0.000 1 11 1 1 ILE CD1 C 15.528 0.000 1 12 2 2 LEU H H 8.352 0.003 1 13 2 2 LEU HA H 4.382 0.001 1 14 2 2 LEU HB2 H 1.707 0.001 2 15 2 2 LEU HB3 H 1.707 0.001 2 16 2 2 LEU HG H 1.708 0.002 1 17 2 2 LEU HD1 H 0.958 0.001 . 18 2 2 LEU HD2 H 0.986 0.004 . 19 2 2 LEU CA C 58.987 0.000 1 20 2 2 LEU CB C 45.074 0.000 1 21 2 2 LEU CG C 29.678 0.000 1 22 2 2 LEU CD1 C 26.280 0.000 2 23 2 2 LEU CD2 C 26.540 0.000 2 24 2 2 LEU N N 125.264 0.000 1 25 3 3 GLY H H 8.504 0.003 1 26 3 3 GLY HA2 H 3.943 0.020 2 27 3 3 GLY HA3 H 3.918 0.021 2 28 3 3 GLY CA C 49.187 0.000 1 29 3 3 GLY N N 107.837 0.000 1 30 4 4 THR H H 7.702 0.002 1 31 4 4 THR HA H 4.230 0.003 1 32 4 4 THR HB H 4.233 0.001 1 33 4 4 THR HG2 H 1.281 0.001 . 34 4 4 THR CA C 66.485 0.000 1 35 4 4 THR CB C 72.341 0.000 1 36 4 4 THR CG2 C 24.210 0.000 1 37 4 4 THR N N 113.752 0.000 1 38 5 5 ILE H H 7.665 0.001 1 39 5 5 ILE HA H 3.996 0.003 1 40 5 5 ILE HB H 2.023 0.003 1 41 5 5 ILE HG12 H 1.575 0.002 2 42 5 5 ILE HG13 H 1.315 0.011 2 43 5 5 ILE HG2 H 0.967 0.002 . 44 5 5 ILE HD1 H 0.908 0.002 . 45 5 5 ILE CA C 66.046 0.000 1 46 5 5 ILE CB C 40.621 0.000 1 47 5 5 ILE CG1 C 30.897 0.002 1 48 5 5 ILE CG2 C 19.515 0.000 1 49 5 5 ILE CD1 C 14.685 0.000 1 50 5 5 ILE N N 120.620 0.000 1 51 6 6 LEU H H 7.845 0.002 1 52 6 6 LEU HA H 4.100 0.004 1 53 6 6 LEU HB2 H 1.744 0.004 2 54 6 6 LEU HB3 H 1.579 0.003 2 55 6 6 LEU HG H 1.744 0.003 1 56 6 6 LEU HD1 H 0.907 0.012 . 57 6 6 LEU HD2 H 0.921 0.020 . 58 6 6 LEU CA C 60.674 0.000 1 59 6 6 LEU CB C 44.154 0.009 1 60 6 6 LEU CG C 29.551 0.000 1 61 6 6 LEU CD1 C 27.520 0.001 2 62 6 6 LEU CD2 C 25.137 0.000 2 63 6 6 LEU N N 119.791 0.000 1 64 7 7 GLY H H 7.978 0.001 1 65 7 7 GLY HA2 H 3.862 0.006 2 66 7 7 GLY HA3 H 3.836 0.019 2 67 7 7 GLY CA C 49.478 0.007 1 68 7 7 GLY N N 104.425 0.000 1 69 8 8 LEU H H 7.740 0.001 1 70 8 8 LEU HA H 4.250 0.002 1 71 8 8 LEU HB2 H 1.905 0.002 2 72 8 8 LEU HB3 H 1.739 0.004 2 73 8 8 LEU HG H 1.902 0.006 1 74 8 8 LEU HD1 H 0.916 0.017 . 75 8 8 LEU HD2 H 0.905 0.007 . 76 8 8 LEU CA C 60.156 0.000 1 77 8 8 LEU CB C 44.689 0.001 1 78 8 8 LEU CG C 29.345 0.000 1 79 8 8 LEU CD1 C 26.934 0.000 2 80 8 8 LEU CD2 C 26.934 0.000 2 81 8 8 LEU N N 122.446 0.000 1 82 9 9 LEU H H 8.144 0.001 1 83 9 9 LEU HA H 4.136 0.003 1 84 9 9 LEU HB2 H 1.903 0.002 2 85 9 9 LEU HB3 H 1.546 0.001 2 86 9 9 LEU HG H 1.899 0.006 1 87 9 9 LEU HD1 H 0.866 0.010 . 88 9 9 LEU HD2 H 0.866 0.010 . 89 9 9 LEU CA C 60.027 0.000 1 90 9 9 LEU CB C 44.444 0.000 1 91 9 9 LEU CG C 29.345 0.000 1 92 9 9 LEU CD1 C 24.530 0.000 2 93 9 9 LEU CD2 C 24.530 0.000 2 94 9 9 LEU N N 118.597 0.000 1 95 10 10 LYS H H 8.109 0.002 1 96 10 10 LYS HA H 4.167 0.003 1 97 10 10 LYS HB2 H 1.946 0.002 2 98 10 10 LYS HB3 H 1.947 0.002 2 99 10 10 LYS HG2 H 1.565 0.008 2 100 10 10 LYS HG3 H 1.534 0.019 2 101 10 10 LYS HD2 H 1.714 0.001 2 102 10 10 LYS HD3 H 1.714 0.001 2 103 10 10 LYS HE2 H 2.998 0.003 2 104 10 10 LYS HE3 H 2.998 0.003 2 105 10 10 LYS CA C 60.579 0.000 1 106 10 10 LYS CB C 35.033 0.000 1 107 10 10 LYS CG C 27.447 0.000 1 108 10 10 LYS CD C 31.637 0.000 1 109 10 10 LYS CE C 44.756 0.000 1 110 10 10 LYS N N 117.837 0.000 1 111 11 11 GLY H H 7.931 0.000 1 112 11 11 GLY HA2 H 4.013 0.004 2 113 11 11 GLY HA3 H 3.947 0.002 2 114 11 11 GLY CA C 48.476 0.016 1 115 11 11 GLY N N 106.669 0.000 1 116 12 12 LEU H H 7.880 0.001 1 117 12 12 LEU HA H 4.313 0.001 1 118 12 12 LEU HB2 H 1.800 0.001 2 119 12 12 LEU HB3 H 1.615 0.002 2 120 12 12 LEU HG H 1.800 0.002 1 121 12 12 LEU HD1 H 0.905 0.015 . 122 12 12 LEU HD2 H 0.898 0.009 . 123 12 12 LEU CA C 58.152 0.000 1 124 12 12 LEU CB C 45.257 0.014 1 125 12 12 LEU CG C 29.406 0.000 1 126 12 12 LEU CD1 C 27.521 0.000 2 127 12 12 LEU CD2 C 27.520 0.000 2 128 12 12 LEU N N 121.165 0.000 1 stop_ save_