data_30621 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of cyclic tachyplesin III ; _BMRB_accession_number 30621 _BMRB_flat_file_name bmr30621.str _Entry_type original _Submission_date 2019-06-26 _Accession_date 2019-06-26 _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" 123 "13C chemical shifts" 51 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-09-05 original BMRB . stop_ _Original_release_date 2019-08-02 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 2303.844 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; KWCFRVCYRGICYRKCRG ; 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 GLY 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 '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 cyclic 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 cyclic 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 CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TopSpin _Version 3.6.1 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 '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 H H 8.582 0.002 1 2 1 1 LYS HA H 4.060 0.001 1 3 1 1 LYS HB2 H 1.634 0.004 2 4 1 1 LYS HB3 H 1.415 0.002 2 5 1 1 LYS HG2 H 1.098 0.002 2 6 1 1 LYS HG3 H 1.000 0.004 2 7 1 1 LYS HD2 H 1.416 0.002 2 8 1 1 LYS HD3 H 1.416 0.002 2 9 1 1 LYS HE2 H 2.726 0.002 2 10 1 1 LYS HE3 H 2.726 0.002 2 11 1 1 LYS HZ H 7.345 0.001 1 12 1 1 LYS CA C 56.507 0.000 1 13 1 1 LYS CB C 32.182 0.011 1 14 1 1 LYS CG C 24.444 0.017 1 15 1 1 LYS CD C 28.926 0.000 1 16 1 1 LYS CE C 41.785 0.000 1 17 1 1 LYS N N 125.314 0.000 1 18 2 2 TRP H H 7.708 0.002 1 19 2 2 TRP HA H 4.791 0.003 1 20 2 2 TRP HB2 H 3.391 0.005 2 21 2 2 TRP HB3 H 3.134 0.005 2 22 2 2 TRP HD1 H 7.187 0.001 1 23 2 2 TRP HE1 H 9.997 0.001 1 24 2 2 TRP HE3 H 7.267 0.000 1 25 2 2 TRP CA C 56.352 0.000 1 26 2 2 TRP CB C 29.884 0.004 1 27 2 2 TRP N N 122.184 0.000 1 28 3 3 CYS H H 8.220 0.003 1 29 3 3 CYS HA H 5.281 0.009 1 30 3 3 CYS HB2 H 2.779 0.000 2 31 3 3 CYS HB3 H 2.323 0.003 2 32 3 3 CYS CA C 55.400 0.000 1 33 3 3 CYS CB C 48.040 0.000 1 34 3 3 CYS N N 123.541 0.000 1 35 4 4 PHE H H 8.600 0.002 1 36 4 4 PHE HA H 4.646 0.012 1 37 4 4 PHE HB2 H 2.795 0.003 2 38 4 4 PHE HB3 H 2.795 0.003 2 39 4 4 PHE HD1 H 6.533 0.001 3 40 4 4 PHE HD2 H 6.533 0.001 3 41 4 4 PHE HE1 H 6.894 0.000 3 42 4 4 PHE HE2 H 6.894 0.000 3 43 4 4 PHE CA C 56.145 0.000 1 44 4 4 PHE CB C 42.058 0.000 1 45 4 4 PHE N N 119.837 0.000 1 46 5 5 ARG H H 8.429 0.002 1 47 5 5 ARG HA H 4.771 0.006 1 48 5 5 ARG HB2 H 1.562 0.003 2 49 5 5 ARG HB3 H 1.489 0.002 2 50 5 5 ARG HG2 H 1.345 0.001 2 51 5 5 ARG HG3 H 1.265 0.000 2 52 5 5 ARG HD2 H 2.953 0.005 2 53 5 5 ARG HD3 H 2.953 0.005 2 54 5 5 ARG HE H 7.033 0.000 1 55 5 5 ARG CA C 55.249 0.000 1 56 5 5 ARG CB C 32.186 0.008 1 57 5 5 ARG CG C 27.925 0.000 1 58 5 5 ARG CD C 43.704 0.000 1 59 5 5 ARG N N 121.062 0.000 1 60 6 6 VAL H H 8.714 0.003 1 61 6 6 VAL HA H 4.185 0.002 1 62 6 6 VAL HB H 1.435 0.006 1 63 6 6 VAL HG1 H 0.717 0.012 . 64 6 6 VAL HG2 H 0.693 0.008 . 65 6 6 VAL CA C 60.907 0.000 1 66 6 6 VAL CB C 34.448 0.000 1 67 6 6 VAL CG1 C 21.103 0.000 2 68 6 6 VAL CG2 C 21.095 0.000 2 69 6 6 VAL N N 126.108 0.000 1 70 7 7 CYS H H 8.465 0.004 1 71 7 7 CYS HA H 5.459 0.002 1 72 7 7 CYS HB2 H 2.868 0.002 2 73 7 7 CYS HB3 H 2.502 0.007 2 74 7 7 CYS CA C 55.200 0.000 1 75 7 7 CYS CB C 48.677 0.001 1 76 7 7 CYS N N 122.716 0.000 1 77 8 8 TYR H H 8.939 0.002 1 78 8 8 TYR HA H 4.584 0.005 1 79 8 8 TYR HB2 H 2.890 0.005 2 80 8 8 TYR HB3 H 2.890 0.005 2 81 8 8 TYR HD1 H 7.086 0.004 3 82 8 8 TYR HD2 H 7.086 0.004 3 83 8 8 TYR HE1 H 6.688 0.001 3 84 8 8 TYR HE2 H 6.688 0.001 3 85 8 8 TYR CA C 57.552 0.000 1 86 8 8 TYR CB C 40.742 0.000 1 87 8 8 TYR N N 123.423 0.000 1 88 9 9 ARG H H 9.099 0.005 1 89 9 9 ARG HA H 3.554 0.001 1 90 9 9 ARG HB2 H 1.759 0.002 2 91 9 9 ARG HB3 H 1.451 0.006 2 92 9 9 ARG HG2 H 1.070 0.005 2 93 9 9 ARG HG3 H 0.760 0.006 2 94 9 9 ARG HD2 H 2.906 0.002 2 95 9 9 ARG HD3 H 2.906 0.002 2 96 9 9 ARG HE H 6.876 0.000 1 97 9 9 ARG CA C 57.140 0.000 1 98 9 9 ARG CB C 27.964 0.007 1 99 9 9 ARG CG C 27.345 0.001 1 100 9 9 ARG CD C 43.612 0.000 1 101 9 9 ARG N N 125.339 0.000 1 102 10 10 GLY H H 8.420 0.002 1 103 10 10 GLY HA2 H 4.004 0.002 2 104 10 10 GLY HA3 H 3.412 0.003 2 105 10 10 GLY CA C 45.196 0.000 1 106 10 10 GLY N N 103.740 0.000 1 107 11 11 ILE H H 7.664 0.004 1 108 11 11 ILE HA H 4.185 0.002 1 109 11 11 ILE HB H 1.895 0.002 1 110 11 11 ILE HG12 H 1.370 0.003 2 111 11 11 ILE HG13 H 1.037 0.002 2 112 11 11 ILE HG2 H 0.684 0.001 . 113 11 11 ILE HD1 H 0.738 0.002 . 114 11 11 ILE CA C 60.060 0.000 1 115 11 11 ILE CB C 38.883 0.000 1 116 11 11 ILE CG1 C 27.060 0.007 1 117 11 11 ILE CG2 C 17.407 0.000 1 118 11 11 ILE CD1 C 12.140 0.000 1 119 11 11 ILE N N 122.449 0.000 1 120 12 12 CYS H H 8.500 0.002 1 121 12 12 CYS HA H 5.637 0.002 1 122 12 12 CYS HB2 H 2.816 0.003 2 123 12 12 CYS HB3 H 2.405 0.003 2 124 12 12 CYS CA C 55.133 0.000 1 125 12 12 CYS CB C 47.761 0.022 1 126 12 12 CYS N N 124.207 0.000 1 127 13 13 TYR H H 9.022 0.001 1 128 13 13 TYR HA H 4.665 0.001 1 129 13 13 TYR HB2 H 2.905 0.005 2 130 13 13 TYR HB3 H 2.759 0.002 2 131 13 13 TYR HD1 H 6.855 0.002 3 132 13 13 TYR HD2 H 6.855 0.002 3 133 13 13 TYR HE1 H 6.546 0.000 3 134 13 13 TYR HE2 H 6.546 0.000 3 135 13 13 TYR CA C 55.358 0.000 1 136 13 13 TYR CB C 40.738 0.000 1 137 13 13 TYR N N 120.714 0.000 1 138 14 14 ARG H H 8.458 0.002 1 139 14 14 ARG HA H 4.605 0.011 1 140 14 14 ARG HB2 H 1.543 0.002 2 141 14 14 ARG HB3 H 1.443 0.002 2 142 14 14 ARG HG2 H 1.270 0.003 2 143 14 14 ARG HG3 H 1.173 0.004 2 144 14 14 ARG HD2 H 2.932 0.000 2 145 14 14 ARG HD3 H 2.932 0.000 2 146 14 14 ARG HE H 7.026 0.000 1 147 14 14 ARG CA C 55.328 0.000 1 148 14 14 ARG CB C 31.676 0.036 1 149 14 14 ARG CG C 27.966 0.012 1 150 14 14 ARG N N 121.384 0.000 1 151 15 15 LYS H H 8.577 0.002 1 152 15 15 LYS HA H 4.346 0.003 1 153 15 15 LYS HB2 H 1.218 0.004 2 154 15 15 LYS HB3 H 1.101 0.003 2 155 15 15 LYS HG2 H 1.115 0.009 2 156 15 15 LYS HG3 H 1.053 0.004 2 157 15 15 LYS HD2 H 1.559 0.002 2 158 15 15 LYS HD3 H 1.559 0.002 2 159 15 15 LYS HE2 H 2.800 0.001 2 160 15 15 LYS HE3 H 2.800 0.001 2 161 15 15 LYS HZ H 7.464 0.002 1 162 15 15 LYS CA C 54.644 0.000 1 163 15 15 LYS CB C 35.648 0.004 1 164 15 15 LYS CG C 24.998 0.010 1 165 15 15 LYS CD C 29.303 0.000 1 166 15 15 LYS N N 128.301 0.000 1 167 16 16 CYS H H 8.418 0.003 1 168 16 16 CYS HA H 5.252 0.001 1 169 16 16 CYS HB2 H 2.756 0.005 2 170 16 16 CYS HB3 H 2.756 0.005 2 171 16 16 CYS CA C 55.617 0.000 1 172 16 16 CYS CB C 48.268 0.000 1 173 16 16 CYS N N 119.761 0.000 1 174 17 17 ARG H H 9.073 0.003 1 175 17 17 ARG HA H 4.427 0.003 1 176 17 17 ARG HB2 H 1.950 0.003 2 177 17 17 ARG HB3 H 1.804 0.002 2 178 17 17 ARG HG2 H 1.632 0.003 2 179 17 17 ARG HG3 H 1.552 0.004 2 180 17 17 ARG HD2 H 3.185 0.001 2 181 17 17 ARG HD3 H 3.185 0.002 2 182 17 17 ARG HE H 7.177 0.000 1 183 17 17 ARG CA C 55.270 0.000 1 184 17 17 ARG CB C 31.275 0.004 1 185 17 17 ARG CG C 27.293 0.000 1 186 17 17 ARG CD C 43.641 0.000 1 187 17 17 ARG N N 125.301 0.000 1 188 18 18 GLY H H 8.811 0.002 1 189 18 18 GLY HA2 H 3.942 0.004 2 190 18 18 GLY HA3 H 3.511 0.005 2 191 18 18 GLY CA C 46.672 0.006 1 192 18 18 GLY N N 116.372 0.000 1 stop_ save_