data_36107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of arenicin-3 derivative N2 ; _BMRB_accession_number 36107 _BMRB_flat_file_name bmr36107.str _Entry_type original _Submission_date 2017-07-17 _Accession_date 2017-08-21 _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 Liu X. H. . 2 Wang J. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 60 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-08-29 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 36105 'Solution structure of arenicin-3 derivative N6' 36106 'Solution structure of arenicin-3 derivative N1' stop_ _Original_release_date 2017-08-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Antibacterial and detoxifying activity of NZ17074 analogues with multi-layers of selective antimicrobial actions against Escherichia coli and Salmonella enteritidis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28611436 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang N. . . 2 Liu X. . . 3 Teng D. . . 4 Li Z. . . 5 Wang X. . . 6 Mao R. . . 7 Wang X. M. . 8 Hao Y. . . 9 Wang J. . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 7 _Journal_issue 1 _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3392 _Page_last 3392 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'arenicin-3 derivative N2' _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 N2 _Molecular_mass 2575.053 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; AFCWNVCVYRNAVRVCHRRC N ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ALA 2 2 PHE 3 3 CYS 4 4 TRP 5 5 ASN 6 6 VAL 7 7 CYS 8 8 VAL 9 9 TYR 10 10 ARG 11 11 ASN 12 12 ALA 13 13 VAL 14 14 ARG 15 15 VAL 16 16 CYS 17 17 HIS 18 18 ARG 19 19 ARG 20 20 CYS 21 21 ASN 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 'Arenicola marina' 6344 Eukaryota Metazoa Arenicola . 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 '2.0 mM NA- N2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _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_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model dd2 _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 'ionic strength' 0 . mM 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 . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 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 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 ALA HA H 4.232 0.001 1 2 1 1 ALA HB H 1.534 0.001 1 3 1 1 ALA CA C 51.933 . 1 4 1 1 ALA CB C 19.731 . 1 5 2 2 PHE H H 8.740 0.002 1 6 2 2 PHE HA H 4.875 . 1 7 2 2 PHE HB2 H 3.186 0.002 2 8 2 2 PHE HB3 H 3.186 0.002 2 9 2 2 PHE HD1 H 7.314 0.002 3 10 2 2 PHE HD2 H 7.314 0.002 3 11 2 2 PHE HE1 H 7.223 0.007 3 12 2 2 PHE HE2 H 7.223 0.007 3 13 2 2 PHE HZ H 7.216 0.0 1 14 2 2 PHE CB C 40.686 . 1 15 2 2 PHE CD1 C 132.194 . 3 16 2 2 PHE CD2 C 132.194 . 3 17 2 2 PHE CE1 C 131.601 . 3 18 2 2 PHE CE2 C 131.601 . 3 19 2 2 PHE CZ C 129.899 . 1 20 2 2 PHE N N 122.108 . 1 21 3 3 CYS H H 8.015 0.002 1 22 3 3 CYS HA H 5.594 0.004 1 23 3 3 CYS HB2 H 2.549 0.003 2 24 3 3 CYS HB3 H 2.856 0.006 2 25 3 3 CYS CA C 55.462 . 1 26 3 3 CYS CB C 48.727 0.006 1 27 3 3 CYS N N 121.318 . 1 28 4 4 TRP H H 9.241 0.001 1 29 4 4 TRP HB2 H 3.219 0.001 2 30 4 4 TRP HB3 H 3.222 0.009 2 31 4 4 TRP HD1 H 6.967 0.002 1 32 4 4 TRP HE1 H 10.002 0.002 1 33 4 4 TRP HE3 H 7.115 0.003 1 34 4 4 TRP HZ2 H 7.278 0.002 1 35 4 4 TRP HZ3 H 6.915 0.004 1 36 4 4 TRP HH2 H 7.010 0.003 1 37 4 4 TRP CB C 31.886 . 1 38 4 4 TRP CD1 C 127.612 . 1 39 4 4 TRP CE3 C 122.973 . 1 40 4 4 TRP CZ2 C 113.948 . 1 41 4 4 TRP CZ3 C 121.826 . 1 42 4 4 TRP CH2 C 123.865 . 1 43 4 4 TRP N N 122.069 . 1 44 4 4 TRP NE1 N 128.961 . 1 45 5 5 ASN H H 8.667 0.003 1 46 5 5 ASN HA H 5.175 0.001 1 47 5 5 ASN HB2 H 2.693 0.004 2 48 5 5 ASN HB3 H 2.442 0.005 2 49 5 5 ASN HD21 H 7.492 0.0 1 50 5 5 ASN HD22 H 6.745 0.001 1 51 5 5 ASN CA C 52.257 . 1 52 5 5 ASN CB C 40.455 0.023 1 53 5 5 ASN N N 117.902 . 1 54 5 5 ASN ND2 N 112.683 0.001 1 55 6 6 VAL H H 8.802 0.004 1 56 6 6 VAL HA H 4.293 0.002 1 57 6 6 VAL HB H 1.708 0.004 1 58 6 6 VAL HG1 H 0.907 0.006 2 59 6 6 VAL HG2 H 0.908 0.006 2 60 6 6 VAL CA C 61.926 . 1 61 6 6 VAL CB C 33.243 0.029 1 62 6 6 VAL N N 124.605 . 1 63 7 7 CYS H H 8.941 0.001 1 64 7 7 CYS HA H 5.621 0.003 1 65 7 7 CYS HB2 H 2.990 0.001 2 66 7 7 CYS HB3 H 2.382 0.001 2 67 7 7 CYS CA C 55.345 . 1 68 7 7 CYS CB C 48.020 0.011 1 69 7 7 CYS N N 125.845 . 1 70 8 8 VAL H H 8.791 0.002 1 71 8 8 VAL HA H 4.542 0.001 1 72 8 8 VAL HB H 2.170 0.002 1 73 8 8 VAL HG1 H 0.824 0.004 2 74 8 8 VAL HG2 H 0.914 0.005 2 75 8 8 VAL CA C 59.610 . 1 76 8 8 VAL CB C 35.612 0.019 1 77 8 8 VAL N N 119.227 . 1 78 9 9 TYR H H 8.691 0.004 1 79 9 9 TYR HA H 5.085 0.005 1 80 9 9 TYR HB2 H 2.787 0.004 2 81 9 9 TYR HB3 H 2.740 0.016 2 82 9 9 TYR HD1 H 6.870 0.003 3 83 9 9 TYR HD2 H 6.870 0.003 3 84 9 9 TYR HE1 H 6.733 0.002 3 85 9 9 TYR HE2 H 6.733 0.002 3 86 9 9 TYR CA C 57.879 . 1 87 9 9 TYR CD1 C 132.785 . 3 88 9 9 TYR CD2 C 132.785 . 3 89 9 9 TYR CE1 C 118.026 . 3 90 9 9 TYR CE2 C 118.026 . 3 91 9 9 TYR N N 121.223 . 1 92 10 10 ARG H H 8.947 0.002 1 93 10 10 ARG HA H 4.529 0.001 1 94 10 10 ARG HB2 H 1.737 0.004 2 95 10 10 ARG HB3 H 1.623 0.011 2 96 10 10 ARG HG2 H 1.607 0.009 2 97 10 10 ARG HG3 H 1.474 0.003 2 98 10 10 ARG HD2 H 3.183 0.007 2 99 10 10 ARG HD3 H 3.183 0.006 2 100 10 10 ARG HE H 7.201 0.004 1 101 10 10 ARG CA C 54.970 . 1 102 10 10 ARG CB C 31.951 0.003 1 103 10 10 ARG CG C 26.996 0.015 1 104 10 10 ARG CD C 43.395 . 1 105 10 10 ARG N N 124.686 . 1 106 11 11 ASN H H 9.514 0.001 1 107 11 11 ASN HA H 4.273 0.003 1 108 11 11 ASN HB2 H 2.832 0.006 2 109 11 11 ASN HB3 H 3.006 0.009 2 110 11 11 ASN HD21 H 7.602 0.002 1 111 11 11 ASN HD22 H 6.915 0.005 1 112 11 11 ASN CA C 55.106 . 1 113 11 11 ASN CB C 37.336 0.007 1 114 11 11 ASN N N 126.096 . 1 115 11 11 ASN ND2 N 112.941 0.0 1 116 12 12 ALA H H 8.509 0.001 1 117 12 12 ALA HA H 3.963 0.001 1 118 12 12 ALA HB H 1.534 0.001 1 119 12 12 ALA CA C 53.721 . 1 120 12 12 ALA CB C 17.906 . 1 121 12 12 ALA N N 114.363 . 1 122 13 13 VAL H H 7.778 0.002 1 123 13 13 VAL HA H 4.278 0.006 1 124 13 13 VAL HB H 2.099 0.002 1 125 13 13 VAL HG1 H 0.905 0.005 2 126 13 13 VAL HG2 H 0.958 0.002 2 127 13 13 VAL CA C 61.717 . 1 128 13 13 VAL CB C 34.328 0.007 1 129 13 13 VAL N N 120.156 . 1 130 14 14 ARG H H 8.589 0.001 1 131 14 14 ARG HA H 4.095 0.002 1 132 14 14 ARG HB2 H 1.663 0.003 2 133 14 14 ARG HB3 H 1.292 0.004 2 134 14 14 ARG HG2 H 1.202 0.004 2 135 14 14 ARG HG3 H 0.883 0.006 2 136 14 14 ARG HD2 H 3.017 0.003 2 137 14 14 ARG HD3 H 3.017 0.003 2 138 14 14 ARG HE H 7.051 0.001 1 139 14 14 ARG CA C 55.923 . 1 140 14 14 ARG CB C 30.944 0.013 1 141 14 14 ARG CG C 28.071 0.001 1 142 14 14 ARG CD C 43.669 . 1 143 14 14 ARG N N 127.680 . 1 144 15 15 VAL H H 9.077 0.002 1 145 15 15 VAL HA H 4.232 0.001 1 146 15 15 VAL HB H 1.911 0.003 1 147 15 15 VAL HG1 H 0.820 0.003 2 148 15 15 VAL HG2 H 0.873 0.009 2 149 15 15 VAL CA C 61.758 . 1 150 15 15 VAL CB C 33.944 0.021 1 151 15 15 VAL N N 129.063 . 1 152 16 16 CYS H H 8.893 0.004 1 153 16 16 CYS HA H 5.684 0.005 1 154 16 16 CYS HB2 H 2.928 0.007 2 155 16 16 CYS HB3 H 2.641 0.001 2 156 16 16 CYS CA C 55.150 . 1 157 16 16 CYS CB C 48.399 0.0 1 158 16 16 CYS N N 125.746 . 1 159 17 17 HIS H H 8.864 0.001 1 160 17 17 HIS HB2 H 3.158 0.008 2 161 17 17 HIS HB3 H 3.078 0.006 2 162 17 17 HIS HD2 H 7.164 0.003 1 163 17 17 HIS HE1 H 8.520 0.002 1 164 17 17 HIS CB C 31.595 0.002 1 165 17 17 HIS CD2 C 120.144 . 1 166 17 17 HIS CE1 C 136.309 . 1 167 17 17 HIS N N 118.107 . 1 168 18 18 ARG H H 8.661 0.001 1 169 18 18 ARG HA H 4.734 . 1 170 18 18 ARG HB2 H 1.606 0.003 2 171 18 18 ARG HB3 H 1.606 0.003 2 172 18 18 ARG HG2 H 1.384 0.002 2 173 18 18 ARG HG3 H 1.384 0.002 2 174 18 18 ARG HD2 H 3.035 0.004 2 175 18 18 ARG HD3 H 3.034 0.004 2 176 18 18 ARG HE H 7.121 0.001 1 177 18 18 ARG CB C 31.752 . 1 178 18 18 ARG CG C 27.451 . 1 179 18 18 ARG CD C 43.672 . 1 180 18 18 ARG N N 124.296 . 1 181 19 19 ARG H H 8.773 0.001 1 182 19 19 ARG HA H 4.327 0.006 1 183 19 19 ARG HB2 H 0.914 0.008 2 184 19 19 ARG HB3 H 0.793 0.004 2 185 19 19 ARG HG2 H 1.279 0.003 2 186 19 19 ARG HG3 H 1.156 0.004 2 187 19 19 ARG HD2 H 3.093 0.003 2 188 19 19 ARG HD3 H 3.093 0.003 2 189 19 19 ARG HE H 7.156 0.005 1 190 19 19 ARG CA C 54.473 . 1 191 19 19 ARG CB C 32.894 0.004 1 192 19 19 ARG CG C 26.780 0.01 1 193 19 19 ARG CD C 43.303 . 1 194 19 19 ARG N N 127.871 . 1 195 20 20 CYS H H 8.181 0.001 1 196 20 20 CYS HA H 5.349 0.003 1 197 20 20 CYS HB2 H 2.843 0.004 2 198 20 20 CYS HB3 H 2.905 0.005 2 199 20 20 CYS CA C 55.127 . 1 200 20 20 CYS CB C 48.574 0.004 1 201 20 20 CYS N N 117.884 . 1 202 21 21 ASN H H 8.834 0.001 1 203 21 21 ASN HA H 4.871 . 1 204 21 21 ASN HB2 H 3.025 0.005 2 205 21 21 ASN HB3 H 3.241 0.006 2 206 21 21 ASN HD21 H 7.737 0.001 1 207 21 21 ASN HD22 H 6.879 0.004 1 208 21 21 ASN CB C 39.406 0.021 1 209 21 21 ASN N N 122.591 . 1 210 21 21 ASN ND2 N 110.836 0.001 1 stop_ save_