data_36057 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a novel antimicrobial peptide, P1, from jumper ant Myrmecia pilosula ; _BMRB_accession_number 36057 _BMRB_flat_file_name bmr36057.str _Entry_type original _Submission_date 2017-02-06 _Accession_date 2017-03-16 _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 'Tseng, T.-S.' T. . . 2 Chen C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 114 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-10 update BMRB 'update entry citation' 2019-08-06 original author 'original release' stop_ _Original_release_date 2017-03-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterizing the structure-function relationship reveals the mode of action of a novel antimicrobial peptide, P1, from jumper ant Myrmecia pilosula ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28470277 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tseng Tien-Sheng S. . 2 Tsai Keng-Chang C. . 3 Chen Chinpan . . stop_ _Journal_abbreviation 'Mol. Biosyst.' _Journal_name_full 'Molecular bioSystems' _Journal_volume 13 _Journal_issue 6 _Journal_ISSN 1742-2051 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1193 _Page_last 1201 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pilosulin-1 _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 2112.609 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; GLGSVFGRLARILGRVIPKV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 GLY 4 4 SER 5 5 VAL 6 6 PHE 7 7 GLY 8 8 ARG 9 9 LEU 10 10 ALA 11 11 ARG 12 12 ILE 13 13 LEU 14 14 GLY 15 15 ARG 16 16 VAL 17 17 ILE 18 18 PRO 19 19 LYS 20 20 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 'Jack jumper ant' 13618 Eukaryota Metazoa Myrmecia pilosula 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 '2 mM unlabeled peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version WIN-92 loop_ _Vendor _Address _Electronic_address Goddard . . 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 _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 5.0 . pH temperature 310 . 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 0.000 internal direct . . . 1.0 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-15N HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' 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 1 1 GLY H H 9.422 0.01 . 2 1 1 GLY HA2 H 4.187 0.01 . 3 1 1 GLY HA3 H 4.187 0.01 . 4 2 2 LEU H H 9.078 0.01 . 5 2 2 LEU HA H 4.101 0.01 . 6 2 2 LEU HB2 H 1.808 0.01 . 7 2 2 LEU HB3 H 1.645 0.01 . 8 3 3 GLY H H 9.076 0.01 . 9 3 3 GLY HA2 H 3.864 0.01 . 10 3 3 GLY HA3 H 3.864 0.01 . 11 3 3 GLY N N 107.291 0.01 . 12 4 4 SER H H 8.258 0.01 . 13 4 4 SER HA H 4.453 0.01 . 14 4 4 SER HB2 H 4.082 0.01 . 15 4 4 SER HB3 H 4.082 0.01 . 16 4 4 SER N N 116.772 0.01 . 17 5 5 VAL H H 8.010 0.01 . 18 5 5 VAL HA H 3.831 0.01 . 19 5 5 VAL HB H 2.202 0.01 . 20 5 5 VAL HG1 H 1.057 0.01 . 21 5 5 VAL HG2 H 0.833 0.01 . 22 5 5 VAL N N 122.406 0.01 . 23 6 6 PHE H H 8.309 0.01 . 24 6 6 PHE HA H 4.305 0.01 . 25 6 6 PHE HB2 H 3.214 0.01 . 26 6 6 PHE HB3 H 3.214 0.01 . 27 6 6 PHE HD1 H 7.301 0.01 . 28 6 6 PHE HD2 H 7.301 0.01 . 29 6 6 PHE HE1 H 7.168 0.01 . 30 6 6 PHE HE2 H 7.168 0.01 . 31 6 6 PHE HZ H 7.246 0.01 . 32 6 6 PHE N N 118.469 0.01 . 33 7 7 GLY H H 8.495 0.01 . 34 7 7 GLY HA2 H 4.100 0.01 . 35 7 7 GLY HA3 H 3.860 0.01 . 36 7 7 GLY N N 106.523 0.01 . 37 8 8 ARG H H 7.825 0.01 . 38 8 8 ARG HA H 4.192 0.01 . 39 8 8 ARG HB2 H 2.041 0.01 . 40 8 8 ARG HB3 H 2.041 0.01 . 41 8 8 ARG HG2 H 1.884 0.01 . 42 8 8 ARG HG3 H 1.772 0.01 . 43 8 8 ARG HD2 H 3.255 0.01 . 44 8 8 ARG HD3 H 3.255 0.01 . 45 8 8 ARG HE H 7.578 0.01 . 46 8 8 ARG N N 121.356 0.01 . 47 9 9 LEU H H 8.175 0.01 . 48 9 9 LEU HA H 4.115 0.01 . 49 9 9 LEU HB2 H 1.830 0.01 . 50 9 9 LEU HB3 H 1.830 0.01 . 51 9 9 LEU HG H 1.684 0.01 . 52 9 9 LEU HD1 H 1.021 0.01 . 53 9 9 LEU HD2 H 0.918 0.01 . 54 9 9 LEU N N 119.041 0.01 . 55 10 10 ALA H H 8.560 0.01 . 56 10 10 ALA HA H 3.917 0.01 . 57 10 10 ALA HB H 1.509 0.01 . 58 10 10 ALA N N 120.624 0.01 . 59 11 11 ARG H H 7.656 0.01 . 60 11 11 ARG HA H 4.156 0.01 . 61 11 11 ARG HB2 H 2.031 0.01 . 62 11 11 ARG HB3 H 2.031 0.01 . 63 11 11 ARG HG2 H 1.905 0.01 . 64 11 11 ARG HG3 H 1.736 0.01 . 65 11 11 ARG HD2 H 3.297 0.01 . 66 11 11 ARG HD3 H 3.297 0.01 . 67 11 11 ARG HE H 7.466 0.01 . 68 11 11 ARG N N 116.264 0.01 . 69 12 12 ILE H H 7.785 0.01 . 70 12 12 ILE HA H 3.920 0.01 . 71 12 12 ILE HB H 2.273 0.01 . 72 12 12 ILE HG12 H 1.295 0.01 . 73 12 12 ILE HG13 H 1.295 0.01 . 74 12 12 ILE HD1 H 1.294 0.01 . 75 12 12 ILE N N 114.433 0.01 . 76 13 13 LEU H H 8.397 0.01 . 77 13 13 LEU HA H 4.128 0.01 . 78 13 13 LEU HB2 H 1.894 0.01 . 79 13 13 LEU HB3 H 1.894 0.01 . 80 13 13 LEU HG H 1.532 0.01 . 81 13 13 LEU N N 118.915 0.01 . 82 14 14 GLY H H 8.281 0.01 . 83 14 14 GLY HA2 H 3.923 0.01 . 84 14 14 GLY HA3 H 3.923 0.01 . 85 14 14 GLY N N 104.803 0.01 . 86 15 15 ARG H H 7.562 0.01 . 87 15 15 ARG HA H 4.394 0.01 . 88 15 15 ARG HB2 H 2.045 0.01 . 89 15 15 ARG HB3 H 2.045 0.01 . 90 15 15 ARG HG2 H 1.880 0.01 . 91 15 15 ARG HG3 H 1.788 0.01 . 92 15 15 ARG HD2 H 3.289 0.01 . 93 15 15 ARG HD3 H 3.289 0.01 . 94 15 15 ARG HE H 7.541 0.01 . 95 15 15 ARG N N 117.001 0.01 . 96 16 16 VAL H H 7.782 0.01 . 97 16 16 VAL HA H 4.220 0.01 . 98 16 16 VAL HB H 2.045 0.01 . 99 16 16 VAL HG1 H 1.105 0.01 . 100 16 16 VAL HG2 H 1.004 0.01 . 101 16 16 VAL N N 119.190 0.01 . 102 17 17 ILE H H 7.930 0.01 . 103 17 17 ILE HA H 4.195 0.01 . 104 17 17 ILE HB H 2.041 0.01 . 105 17 17 ILE HG12 H 1.298 0.01 . 106 17 17 ILE HG13 H 1.298 0.01 . 107 17 17 ILE HG2 H 1.028 0.01 . 108 17 17 ILE N N 116.109 0.01 . 109 18 18 PRO HA H 4.482 0.01 . 110 18 18 PRO HB2 H 2.434 0.01 . 111 18 18 PRO HB3 H 2.269 0.01 . 112 18 18 PRO HD2 H 3.804 0.01 . 113 18 18 PRO HD3 H 3.573 0.01 . 114 19 19 LYS H H 7.930 0.01 . 115 19 19 LYS HA H 4.255 0.01 . 116 19 19 LYS HB2 H 1.971 0.01 . 117 19 19 LYS HB3 H 1.971 0.01 . 118 19 19 LYS HG2 H 1.546 0.01 . 119 19 19 LYS HG3 H 1.546 0.01 . 120 19 19 LYS HD2 H 1.763 0.01 . 121 19 19 LYS HD3 H 1.763 0.01 . 122 19 19 LYS HE2 H 3.052 0.01 . 123 19 19 LYS HE3 H 3.052 0.01 . 124 19 19 LYS HZ H 7.746 0.01 . 125 19 19 LYS N N 119.964 0.01 . 126 20 20 VAL H H 7.875 0.01 . 127 20 20 VAL HA H 4.116 0.01 . 128 20 20 VAL HB H 2.206 0.01 . 129 20 20 VAL HG1 H 1.023 0.01 . 130 20 20 VAL HG2 H 1.023 0.01 . 131 20 20 VAL N N 117.528 0.01 . stop_ save_