data_34564 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Antimicrobial peptide Capitellacin from polychaeta Capitella teleta ; _BMRB_accession_number 34564 _BMRB_flat_file_name bmr34564.str _Entry_type original _Submission_date 2020-10-06 _Accession_date 2020-10-06 _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 Panteleev P. V. . 2 Tsarev A. V. . 3 Safronova V. N. . 4 Reznikova O. V. . 5 Bolosov I. A. . 6 Sychev S. V. . 7 Shenkarev Z. O. . 8 Ovchinnikova T. V. . 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" 55 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-12-18 original BMRB . stop_ _Original_release_date 2020-10-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure Elucidation and Functional Studies of a Novel beta-hairpin Antimicrobial Peptide from the Marine Polychaeta Capitella teleta ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33291782 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Panteleev P. V. . 2 Tsarev A. V. . 3 Safronova V. N. . 4 Reznikova O. V. . 5 Bolosov I. A. . 6 Sychev S. V. . 7 Shenkarev Z. O. . 8 Ovchinnikova T. V. . stop_ _Journal_abbreviation 'Mar. Drugs' _Journal_name_full 'Marine drugs' _Journal_volume 18 _Journal_issue 12 _Journal_ISSN 1660-3397 _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 'BRICHOS domain-containing protein' _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 2388.888 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; SPRVCIRVCRNGVCYRRCWG ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 ARG 4 VAL 5 CYS 6 ILE 7 ARG 8 VAL 9 CYS 10 ARG 11 ASN 12 GLY 13 VAL 14 CYS 15 TYR 16 ARG 17 ARG 18 CYS 19 TRP 20 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 _Gene_mnemonic $entity_1 'Polychaete worm' 283909 Eukaryota Metazoa Capitella teleta CAPTEDRAFT_185237 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . . pET pET-His8-Trx-CT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM Capitellacin, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 3.98.13 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TopSpin _Version 3.98.13 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _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 'ionic strength' 0.1 . mM pH 5.2 . pH pressure 1 . atm temperature 303 . 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 TMS C 13 'methyl protons' ppm 2.66 external indirect . . . 0.251449530 water H 1 protons ppm 4.7 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-1H NOESY' '2D 1H-1H TOCSY' '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 SER HA H 4.393 0.020 1 2 1 1 SER HB2 H 4.016 0.020 2 3 1 1 SER HB3 H 3.921 0.020 2 4 1 1 SER CB C 61.707 0.400 1 5 2 2 PRO HA H 4.470 0.020 1 6 2 2 PRO HB2 H 2.265 0.020 2 7 2 2 PRO HB3 H 1.844 0.020 2 8 2 2 PRO HG2 H 1.975 0.020 2 9 2 2 PRO HG3 H 1.975 0.020 2 10 2 2 PRO HD2 H 3.717 0.020 2 11 2 2 PRO HD3 H 3.619 0.020 2 12 2 2 PRO CB C 32.044 0.400 1 13 2 2 PRO CG C 27.326 0.400 1 14 2 2 PRO CD C 50.542 0.400 1 15 3 3 ARG H H 8.245 0.020 1 16 3 3 ARG HA H 4.422 0.020 1 17 3 3 ARG HB2 H 1.695 0.020 2 18 3 3 ARG HB3 H 1.695 0.020 2 19 3 3 ARG HG2 H 1.576 0.020 2 20 3 3 ARG HG3 H 1.489 0.020 2 21 3 3 ARG HD2 H 3.091 0.020 2 22 3 3 ARG HD3 H 3.091 0.020 2 23 3 3 ARG HE H 7.181 0.020 1 24 3 3 ARG CB C 31.013 0.400 1 25 3 3 ARG CG C 27.119 0.400 1 26 3 3 ARG CD C 43.499 0.400 1 27 4 4 VAL H H 8.380 0.020 1 28 4 4 VAL HA H 4.152 0.020 1 29 4 4 VAL HB H 1.517 0.020 1 30 4 4 VAL HG1 H 0.698 0.020 2 31 4 4 VAL HG2 H 0.765 0.020 2 32 4 4 VAL CA C 61.475 0.400 1 33 4 4 VAL CB C 33.966 0.400 1 34 4 4 VAL CG1 C 20.996 0.400 2 35 4 4 VAL CG2 C 20.523 0.400 2 36 5 5 CYS H H 8.276 0.020 1 37 5 5 CYS HA H 5.603 0.020 1 38 5 5 CYS HB2 H 2.945 0.020 1 39 5 5 CYS HB3 H 2.541 0.020 1 40 5 5 CYS CA C 55.222 0.400 1 41 5 5 CYS CB C 48.492 0.400 1 42 6 6 ILE H H 9.108 0.020 1 43 6 6 ILE HA H 4.573 0.020 1 44 6 6 ILE HB H 1.908 0.020 1 45 6 6 ILE HG12 H 1.439 0.020 2 46 6 6 ILE HG13 H 1.265 0.020 2 47 6 6 ILE HG2 H 0.966 0.020 1 48 6 6 ILE HD1 H 0.922 0.020 1 49 6 6 ILE CB C 42.271 0.400 1 50 6 6 ILE CG1 C 26.610 0.400 1 51 6 6 ILE CG2 C 17.563 0.400 1 52 6 6 ILE CD1 C 13.628 0.400 1 53 7 7 ARG H H 8.429 0.020 1 54 7 7 ARG HA H 4.827 0.020 1 55 7 7 ARG HB2 H 1.704 0.020 2 56 7 7 ARG HB3 H 1.546 0.020 2 57 7 7 ARG HG2 H 1.423 0.020 2 58 7 7 ARG HG3 H 1.350 0.020 2 59 7 7 ARG HD2 H 3.081 0.020 2 60 7 7 ARG HD3 H 3.081 0.020 2 61 7 7 ARG HE H 7.149 0.020 1 62 7 7 ARG CB C 31.615 0.400 1 63 7 7 ARG CG C 27.925 0.400 1 64 7 7 ARG CD C 43.710 0.400 1 65 8 8 VAL H H 8.840 0.020 1 66 8 8 VAL HA H 4.177 0.020 1 67 8 8 VAL HB H 1.426 0.020 1 68 8 8 VAL HG1 H 0.747 0.020 2 69 8 8 VAL HG2 H 0.799 0.020 2 70 8 8 VAL CA C 61.163 0.400 1 71 8 8 VAL CB C 33.966 0.400 1 72 8 8 VAL CG1 C 20.516 0.400 2 73 8 8 VAL CG2 C 20.998 0.400 2 74 9 9 CYS H H 8.634 0.020 1 75 9 9 CYS HA H 5.543 0.020 1 76 9 9 CYS HB2 H 2.965 0.020 1 77 9 9 CYS HB3 H 2.661 0.020 1 78 9 9 CYS CA C 55.136 0.400 1 79 9 9 CYS CB C 48.022 0.400 1 80 10 10 ARG H H 8.905 0.020 1 81 10 10 ARG HA H 4.480 0.020 1 82 10 10 ARG HB2 H 1.786 0.020 2 83 10 10 ARG HB3 H 1.819 0.020 2 84 10 10 ARG HG2 H 1.629 0.020 2 85 10 10 ARG HG3 H 1.527 0.020 2 86 10 10 ARG HD2 H 3.210 0.020 2 87 10 10 ARG HD3 H 3.210 0.020 2 88 10 10 ARG HE H 7.181 0.020 1 89 10 10 ARG CB C 32.856 0.400 1 90 10 10 ARG CG C 27.077 0.400 1 91 10 10 ARG CD C 43.347 0.400 1 92 11 11 ASN H H 9.537 0.020 1 93 11 11 ASN HA H 4.364 0.020 1 94 11 11 ASN HB2 H 2.785 0.020 1 95 11 11 ASN HB3 H 3.087 0.020 1 96 11 11 ASN HD21 H 7.595 0.020 2 97 11 11 ASN HD22 H 6.863 0.020 2 98 11 11 ASN CB C 37.399 0.400 1 99 12 12 GLY H H 8.682 0.020 1 100 12 12 GLY HA2 H 3.582 0.020 1 101 12 12 GLY HA3 H 4.170 0.020 1 102 12 12 GLY CA C 45.337 0.400 1 103 13 13 VAL H H 7.741 0.020 1 104 13 13 VAL HA H 4.289 0.020 1 105 13 13 VAL HB H 2.117 0.020 1 106 13 13 VAL HG1 H 0.886 0.020 2 107 13 13 VAL HG2 H 0.935 0.020 2 108 13 13 VAL CA C 61.573 0.400 1 109 13 13 VAL CB C 33.778 0.400 1 110 13 13 VAL CG1 C 21.152 0.400 2 111 13 13 VAL CG2 C 20.537 0.400 2 112 14 14 CYS H H 8.671 0.020 1 113 14 14 CYS HA H 5.797 0.020 1 114 14 14 CYS HB2 H 2.952 0.020 1 115 14 14 CYS HB3 H 2.514 0.020 1 116 14 14 CYS CB C 47.705 0.400 1 117 15 15 TYR H H 9.071 0.020 1 118 15 15 TYR HA H 4.809 0.020 1 119 15 15 TYR HB2 H 2.959 0.020 2 120 15 15 TYR HB3 H 3.022 0.020 2 121 15 15 TYR HD1 H 6.941 0.020 1 122 15 15 TYR HD2 H 6.941 0.020 1 123 15 15 TYR HE1 H 6.653 0.020 1 124 15 15 TYR HE2 H 6.653 0.020 1 125 15 15 TYR CB C 40.479 0.400 1 126 15 15 TYR CD1 C 133.848 0.400 3 127 15 15 TYR CE2 C 117.765 0.400 3 128 16 16 ARG H H 8.633 0.020 1 129 16 16 ARG HA H 5.002 0.020 1 130 16 16 ARG HB2 H 1.714 0.020 2 131 16 16 ARG HB3 H 1.635 0.020 2 132 16 16 ARG HG2 H 1.513 0.020 2 133 16 16 ARG HG3 H 1.419 0.020 2 134 16 16 ARG HD2 H 3.093 0.020 2 135 16 16 ARG HD3 H 3.093 0.020 2 136 16 16 ARG HE H 7.157 0.020 1 137 16 16 ARG CA C 55.077 0.400 1 138 16 16 ARG CB C 32.074 0.400 1 139 16 16 ARG CG C 27.850 0.400 1 140 16 16 ARG CD C 43.656 0.400 1 141 17 17 ARG H H 8.888 0.020 1 142 17 17 ARG HA H 4.634 0.020 1 143 17 17 ARG HB2 H 1.701 0.020 2 144 17 17 ARG HB3 H 1.631 0.020 2 145 17 17 ARG HG2 H 1.544 0.020 2 146 17 17 ARG HG3 H 1.338 0.020 2 147 17 17 ARG HD2 H 3.049 0.020 2 148 17 17 ARG HD3 H 3.049 0.020 2 149 17 17 ARG HE H 6.939 0.020 1 150 17 17 ARG CB C 33.021 0.400 1 151 17 17 ARG CG C 27.157 0.400 1 152 17 17 ARG CD C 43.388 0.400 1 153 18 18 CYS H H 8.621 0.020 1 154 18 18 CYS HA H 5.797 0.020 1 155 18 18 CYS HB2 H 2.947 0.020 1 156 18 18 CYS HB3 H 2.755 0.020 1 157 18 18 CYS CA C 55.057 0.400 1 158 18 18 CYS CB C 48.182 0.400 1 159 19 19 TRP H H 9.095 0.020 1 160 19 19 TRP HA H 4.804 0.020 1 161 19 19 TRP HB2 H 3.344 0.020 1 162 19 19 TRP HB3 H 3.204 0.020 1 163 19 19 TRP HD1 H 7.185 0.020 1 164 19 19 TRP HE1 H 10.002 0.020 1 165 19 19 TRP HE3 H 7.476 0.020 1 166 19 19 TRP HZ2 H 7.374 0.020 1 167 19 19 TRP HZ3 H 6.930 0.020 1 168 19 19 TRP HH2 H 7.067 0.020 1 169 19 19 TRP CB C 31.525 0.400 1 170 19 19 TRP CD1 C 127.174 0.400 1 171 19 19 TRP CE3 C 121.035 0.400 1 172 19 19 TRP CZ2 C 114.480 0.400 1 173 19 19 TRP CZ3 C 121.687 0.400 1 174 19 19 TRP CH2 C 123.923 0.400 1 175 20 20 GLY H H 8.224 0.020 1 176 20 20 GLY HA2 H 4.021 0.020 2 177 20 20 GLY HA3 H 3.647 0.020 2 178 20 20 GLY CA C 46.042 0.400 1 stop_ save_