data_30618 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of native tachyplesin III peptide ; _BMRB_accession_number 30618 _BMRB_flat_file_name bmr30618.str _Entry_type original _Submission_date 2019-06-25 _Accession_date 2019-06-25 _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 Harvey P. J. . 2 'Troeira Henriques' S. . . 3 Vernen F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 110 "13C chemical shifts" 50 "15N chemical shifts" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-05 original BMRB . stop_ _Original_release_date 2019-07-18 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of Tachyplesin Peptides and Their Cyclized Analogues to Improve Antimicrobial and Anticancer Properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31455019 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Vernen Felicitas . . 2 Harvey Peta J. . 3 Dias Susana A. . 4 Veiga 'Ana Salome' S. . 5 Huang Yen-Hua H. . 6 Craik David J. . 7 Lawrence Nicole . . 8 'Troeira Henriques' Sonia . . stop_ _Journal_abbreviation 'Int. J. Mol. Sci.' _Journal_name_full 'International journal of molecular sciences' _Journal_volume 20 _Journal_issue 17 _Journal_ISSN 1422-0067 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E4184 _Page_last E4184 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Tachyplesin-3 _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 2244.801 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; KWCFRVCYRGICYRKCRX ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 TRP 3 CYS 4 PHE 5 ARG 6 VAL 7 CYS 8 TYR 9 ARG 10 GLY 11 ILE 12 CYS 13 TYR 14 ARG 15 LYS 16 CYS 17 ARG 18 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 'Southeast Asian horseshoe crab' 6852 Eukaryota Metazoa Tachypleus gigas 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 'lyophilized powder' _Details '1.0 mg/mL tachyplesin III, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details '1.0 mg/mL tachyplesin III, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.6.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _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_E.COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D E.COSY' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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 . 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 E.COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 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 LYS HA H 3.848 0.002 1 2 1 1 LYS HB2 H 1.702 0.000 2 3 1 1 LYS HB3 H 1.702 0.000 2 4 1 1 LYS HG2 H 1.332 0.001 2 5 1 1 LYS HG3 H 1.332 0.001 2 6 1 1 LYS HD2 H 1.599 0.001 2 7 1 1 LYS HD3 H 1.599 0.001 2 8 1 1 LYS HE2 H 2.919 0.006 2 9 1 1 LYS HE3 H 2.919 0.006 2 10 1 1 LYS CA C 56.041 0.000 1 11 1 1 LYS CB C 34.218 0.000 1 12 1 1 LYS CG C 24.326 0.000 1 13 1 1 LYS CD C 29.331 0.000 1 14 1 1 LYS CE C 41.754 0.000 1 15 2 2 TRP HA H 4.925 0.010 1 16 2 2 TRP HB2 H 3.372 0.001 2 17 2 2 TRP HB3 H 3.296 0.007 2 18 2 2 TRP HD1 H 7.265 0.001 1 19 2 2 TRP HE1 H 10.122 0.001 1 20 2 2 TRP HE3 H 7.461 0.000 1 21 2 2 TRP CA C 57.085 0.000 1 22 2 2 TRP CB C 30.402 0.009 1 23 3 3 CYS H H 8.278 0.001 1 24 3 3 CYS HA H 5.491 0.001 1 25 3 3 CYS HB2 H 2.996 0.006 2 26 3 3 CYS HB3 H 2.567 0.006 2 27 3 3 CYS CA C 55.434 0.000 1 28 3 3 CYS CB C 48.399 0.068 1 29 3 3 CYS N N 121.671 0.000 1 30 4 4 PHE H H 8.766 0.001 1 31 4 4 PHE HA H 4.785 0.010 1 32 4 4 PHE HB2 H 3.002 0.002 2 33 4 4 PHE HB3 H 3.002 0.002 2 34 4 4 PHE HD1 H 6.904 0.001 3 35 4 4 PHE HD2 H 6.904 0.001 3 36 4 4 PHE HE1 H 7.110 0.005 3 37 4 4 PHE HE2 H 7.110 0.005 3 38 4 4 PHE CA C 55.212 0.000 1 39 4 4 PHE CB C 40.801 0.000 1 40 4 4 PHE N N 119.850 0.000 1 41 5 5 ARG H H 8.564 0.002 1 42 5 5 ARG HA H 4.905 0.004 1 43 5 5 ARG HB2 H 1.728 0.003 2 44 5 5 ARG HB3 H 1.629 0.003 2 45 5 5 ARG HG2 H 1.483 0.004 2 46 5 5 ARG HG3 H 1.420 0.008 2 47 5 5 ARG HD2 H 3.107 0.002 2 48 5 5 ARG HD3 H 3.107 0.002 2 49 5 5 ARG CA C 55.288 0.000 1 50 5 5 ARG CB C 32.222 0.005 1 51 5 5 ARG CG C 27.919 0.005 1 52 5 5 ARG CD C 43.682 0.000 1 53 5 5 ARG N N 121.591 0.000 1 54 6 6 VAL H H 8.830 0.000 1 55 6 6 VAL HA H 4.340 0.001 1 56 6 6 VAL HB H 1.615 0.002 1 57 6 6 VAL HG1 H 0.875 0.012 . 58 6 6 VAL HG2 H 0.851 0.007 . 59 6 6 VAL CA C 60.918 0.000 1 60 6 6 VAL CB C 34.477 0.000 1 61 6 6 VAL CG1 C 21.059 0.000 2 62 6 6 VAL CG2 C 21.132 0.000 2 63 6 6 VAL N N 126.211 0.000 1 64 7 7 CYS H H 8.595 0.003 1 65 7 7 CYS HA H 5.612 0.002 1 66 7 7 CYS HB2 H 3.029 0.002 2 67 7 7 CYS HB3 H 2.656 0.007 2 68 7 7 CYS CA C 55.193 0.000 1 69 7 7 CYS CB C 48.614 0.037 1 70 7 7 CYS N N 122.887 0.000 1 71 8 8 TYR H H 9.089 0.001 1 72 8 8 TYR HA H 4.735 0.008 1 73 8 8 TYR HB2 H 3.047 0.007 2 74 8 8 TYR HB3 H 3.047 0.007 2 75 8 8 TYR HD1 H 7.234 0.006 3 76 8 8 TYR HD2 H 7.234 0.006 3 77 8 8 TYR HE1 H 6.845 0.000 3 78 8 8 TYR HE2 H 6.845 0.000 3 79 8 8 TYR CA C 57.553 0.000 1 80 8 8 TYR CB C 40.717 0.000 1 81 8 8 TYR N N 123.572 0.000 1 82 9 9 ARG H H 9.224 0.000 1 83 9 9 ARG HA H 3.715 0.002 1 84 9 9 ARG HB2 H 1.914 0.004 2 85 9 9 ARG HB3 H 1.616 0.006 2 86 9 9 ARG HG2 H 1.238 0.005 2 87 9 9 ARG HG3 H 0.939 0.004 2 88 9 9 ARG HD2 H 3.068 0.000 2 89 9 9 ARG HD3 H 3.068 0.000 2 90 9 9 ARG CA C 57.119 0.000 1 91 9 9 ARG CB C 27.966 0.010 1 92 9 9 ARG CG C 27.335 0.001 1 93 10 10 GLY H H 8.548 0.001 1 94 10 10 GLY HA2 H 4.166 0.006 2 95 10 10 GLY HA3 H 3.573 0.011 2 96 10 10 GLY CA C 45.214 0.003 1 97 10 10 GLY N N 103.976 0.000 1 98 11 11 ILE H H 7.822 0.003 1 99 11 11 ILE HA H 4.339 0.002 1 100 11 11 ILE HB H 2.046 0.003 1 101 11 11 ILE HG12 H 1.524 0.003 2 102 11 11 ILE HG13 H 1.192 0.001 2 103 11 11 ILE HG2 H 0.835 0.003 . 104 11 11 ILE HD1 H 0.891 0.001 . 105 11 11 ILE CA C 60.052 0.000 1 106 11 11 ILE CB C 38.843 0.000 1 107 11 11 ILE CG1 C 27.071 0.002 1 108 11 11 ILE CG2 C 17.396 0.000 1 109 11 11 ILE CD1 C 12.118 0.000 1 110 11 11 ILE N N 122.613 0.000 1 111 12 12 CYS H H 8.622 0.003 1 112 12 12 CYS HA H 5.773 0.002 1 113 12 12 CYS HB2 H 2.971 0.004 2 114 12 12 CYS HB3 H 2.565 0.002 2 115 12 12 CYS CA C 55.151 0.000 1 116 12 12 CYS CB C 47.576 0.015 1 117 12 12 CYS N N 124.266 0.000 1 118 13 13 TYR H H 9.171 0.001 1 119 13 13 TYR HA H 4.800 0.006 1 120 13 13 TYR HB2 H 3.065 0.008 2 121 13 13 TYR HB3 H 2.911 0.002 2 122 13 13 TYR HD1 H 7.013 0.004 3 123 13 13 TYR HD2 H 7.013 0.004 3 124 13 13 TYR HE1 H 6.729 0.003 3 125 13 13 TYR HE2 H 6.729 0.003 3 126 13 13 TYR CA C 56.172 0.000 1 127 13 13 TYR CB C 40.674 0.000 1 128 13 13 TYR N N 120.929 0.000 1 129 14 14 ARG H H 8.613 0.001 1 130 14 14 ARG HA H 4.788 0.007 1 131 14 14 ARG HB2 H 1.688 0.002 2 132 14 14 ARG HB3 H 1.623 0.000 2 133 14 14 ARG HG2 H 1.452 0.000 2 134 14 14 ARG HG3 H 1.344 0.003 2 135 14 14 ARG CA C 55.886 0.000 1 136 14 14 ARG CB C 31.666 0.020 1 137 14 14 ARG CG C 27.875 0.000 1 138 14 14 ARG N N 121.309 0.000 1 139 15 15 LYS H H 8.746 0.001 1 140 15 15 LYS HA H 4.533 0.005 1 141 15 15 LYS HB2 H 1.415 0.006 2 142 15 15 LYS HB3 H 1.237 0.004 2 143 15 15 LYS HG2 H 1.303 0.003 2 144 15 15 LYS HG3 H 1.237 0.004 2 145 15 15 LYS HD2 H 1.712 0.001 2 146 15 15 LYS HD3 H 1.712 0.001 2 147 15 15 LYS HE2 H 2.962 0.002 2 148 15 15 LYS HE3 H 2.962 0.002 2 149 15 15 LYS CA C 55.425 0.000 1 150 15 15 LYS CB C 35.353 0.003 1 151 15 15 LYS CG C 24.994 0.008 1 152 15 15 LYS CD C 29.210 0.000 1 153 15 15 LYS CE C 42.017 0.000 1 154 15 15 LYS N N 127.925 0.000 1 155 16 16 CYS H H 8.663 0.000 1 156 16 16 CYS HA H 5.446 0.005 1 157 16 16 CYS HB2 H 2.976 0.000 2 158 16 16 CYS HB3 H 2.833 0.009 2 159 16 16 CYS CA C 55.155 0.000 1 160 16 16 CYS CB C 47.536 0.000 1 161 17 17 ARG H H 8.868 0.004 1 162 17 17 ARG HA H 4.526 0.000 1 163 17 17 ARG HB2 H 1.989 0.006 2 164 17 17 ARG HB3 H 1.855 0.003 2 165 17 17 ARG HG2 H 1.788 0.002 2 166 17 17 ARG HG3 H 1.788 0.002 2 167 17 17 ARG HD2 H 3.227 0.004 2 168 17 17 ARG HD3 H 3.227 0.004 2 169 17 17 ARG CA C 54.707 0.000 1 170 17 17 ARG CB C 32.365 0.004 1 171 17 17 ARG CG C 27.266 0.000 1 172 17 17 ARG CD C 43.522 0.000 1 173 17 17 ARG N N 122.900 0.000 1 stop_ save_