data_5749 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isolation, gene expression and solution structure of a novel moricin analogue, an antibacterial peptide from a lepidopteran insect, Spodoptera litura ; _BMRB_accession_number 5749 _BMRB_flat_file_name bmr5749.str _Entry_type original _Submission_date 2003-03-20 _Accession_date 2003-03-20 _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 Oizumi Yuki . . 2 Minami Masayoshi . . 3 Hemmi Hikaru . . 4 Asaoka Ai . . 5 Yamakawa Minoru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 267 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-09-08 original author . stop_ _Original_release_date 2005-09-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Isolation, gene expression and solution structure of a novel moricin analogue, an antibacterial peptide from a lepidopteran insect, Spodoptera litura ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16115804 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oizumi Yuki . . 2 Hemmi Hikaru . . 3 Minami Masayoshi . . 4 Asaoka Ai . . 5 Yamakawa Minoru . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1752 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 92 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_system_Sl-moricin _Saveframe_category molecular_system _Mol_system_name 'Sl-moricin monomer' _Abbreviation_common Sl-moricin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Sl-moricin monomer' $Sl-moricin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'antibacterial peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sl-moricin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sl-moricin _Abbreviation_common Sl-moricin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GKIPVKAIKKAGAAIGKGLR AINIASTAHDVYSFFKPKHK KK ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 ILE 4 PRO 5 VAL 6 LYS 7 ALA 8 ILE 9 LYS 10 LYS 11 ALA 12 GLY 13 ALA 14 ALA 15 ILE 16 GLY 17 LYS 18 GLY 19 LEU 20 ARG 21 ALA 22 ILE 23 ASN 24 ILE 25 ALA 26 SER 27 THR 28 ALA 29 HIS 30 ASP 31 VAL 32 TYR 33 SER 34 PHE 35 PHE 36 LYS 37 PRO 38 LYS 39 HIS 40 LYS 41 LYS 42 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1X22 "Solution Structure Of A Novel Moricin Analogue, An Antibacterial Peptide From A Lepidopteran Insect, Spodoptera Litura" 100.00 42 100.00 100.00 1.11e-18 DBJ BAC79440 "moricin [Spodoptera litura]" 100.00 67 100.00 100.00 5.95e-19 GB AAT38873 "moricin [Spodoptera exigua]" 80.95 67 97.06 97.06 2.39e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Sl-moricin 'Spodoptera litura' 69820 Eukaryota Metazoa Spodoptera litura 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 $Sl-moricin 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Isotopic_labeling $Sl-moricin . mM 1.5 . CD3OH 100 % . . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Task 'acquisition and processing' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Task 'peak assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Avance _Model Bruker _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Avance _Model Bruker _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H DQF-COSY' _Sample_label . save_ save_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.4 . pH temperature 298 0.01 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Sl-moricin monomer' _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 GLY HA2 H 3.74 . 1 2 . 1 GLY HA3 H 3.74 . 1 3 . 2 LYS H H 8.57 . 1 4 . 2 LYS HA H 4.42 . 1 5 . 2 LYS HB2 H 1.72 . 2 6 . 2 LYS HB3 H 1.83 . 2 7 . 2 LYS HG2 H 1.44 . 2 8 . 2 LYS HG3 H 1.47 . 2 9 . 2 LYS HD2 H 1.69 . 1 10 . 2 LYS HD3 H 1.69 . 1 11 . 2 LYS HE2 H 2.92 . 2 12 . 2 LYS HE3 H 2.97 . 2 13 . 3 ILE H H 8.38 . 1 14 . 3 ILE HA H 4.36 . 1 15 . 3 ILE HB H 1.89 . 1 16 . 3 ILE HG12 H 1.21 . 2 17 . 3 ILE HG13 H 1.68 . 2 18 . 3 ILE HG2 H 0.94 . 1 19 . 3 ILE HD1 H 0.90 . 1 20 . 4 PRO HA H 4.63 . 1 21 . 4 PRO HB2 H 2.13 . 1 22 . 4 PRO HB3 H 2.13 . 1 23 . 4 PRO HG2 H 2.03 . 1 24 . 4 PRO HG3 H 2.03 . 1 25 . 4 PRO HD2 H 3.66 . 2 26 . 4 PRO HD3 H 3.94 . 2 27 . 5 VAL H H 8.37 . 1 28 . 5 VAL HA H 3.67 . 1 29 . 5 VAL HB H 2.13 . 1 30 . 5 VAL HG1 H 1.01 . 2 31 . 5 VAL HG2 H 1.11 . 2 32 . 6 LYS H H 8.64 . 1 33 . 6 LYS HA H 3.97 . 1 34 . 6 LYS HB2 H 1.82 . 2 35 . 6 LYS HB3 H 1.91 . 2 36 . 6 LYS HG2 H 1.45 . 1 37 . 6 LYS HG3 H 1.45 . 1 38 . 6 LYS HD2 H 1.65 . 2 39 . 6 LYS HD3 H 1.70 . 2 40 . 6 LYS HE2 H 2.93 . 1 41 . 6 LYS HE3 H 2.93 . 1 42 . 7 ALA H H 7.85 . 1 43 . 7 ALA HA H 4.09 . 1 44 . 7 ALA HB H 1.54 . 1 45 . 8 ILE H H 7.84 . 1 46 . 8 ILE HA H 3.73 . 1 47 . 8 ILE HB H 1.99 . 1 48 . 8 ILE HG12 H 1.14 . 1 49 . 8 ILE HG13 H 1.14 . 1 50 . 8 ILE HG2 H 0.96 . 1 51 . 8 ILE HD1 H 0.85 . 1 52 . 9 LYS H H 8.23 . 1 53 . 9 LYS HA H 4.06 . 1 54 . 9 LYS HB2 H 1.88 . 2 55 . 9 LYS HB3 H 1.98 . 2 56 . 9 LYS HG2 H 1.48 . 1 57 . 9 LYS HG3 H 1.48 . 1 58 . 9 LYS HD2 H 1.68 . 1 59 . 9 LYS HD3 H 1.68 . 1 60 . 9 LYS HE2 H 2.92 . 1 61 . 9 LYS HE3 H 2.92 . 1 62 . 10 LYS H H 8.19 . 1 63 . 10 LYS HA H 3.99 . 1 64 . 10 LYS HB2 H 1.97 . 1 65 . 10 LYS HB3 H 1.97 . 1 66 . 10 LYS HG2 H 1.48 . 1 67 . 10 LYS HG3 H 1.48 . 1 68 . 10 LYS HD2 H 1.68 . 1 69 . 10 LYS HD3 H 1.68 . 1 70 . 10 LYS HE2 H 2.95 . 1 71 . 10 LYS HE3 H 2.95 . 1 72 . 11 ALA H H 8.28 . 1 73 . 11 ALA HA H 4.13 . 1 74 . 11 ALA HB H 1.53 . 1 75 . 12 GLY H H 8.63 . 1 76 . 12 GLY HA2 H 3.78 . 2 77 . 12 GLY HA3 H 3.86 . 2 78 . 13 ALA H H 8.29 . 1 79 . 13 ALA HA H 4.18 . 1 80 . 13 ALA HB H 1.56 . 1 81 . 14 ALA H H 8.19 . 1 82 . 14 ALA HA H 4.06 . 1 83 . 14 ALA HB H 1.58 . 1 84 . 15 ILE H H 8.44 . 1 85 . 15 ILE HA H 3.80 . 1 86 . 15 ILE HB H 2.02 . 1 87 . 15 ILE HG12 H 1.90 . 2 88 . 15 ILE HG13 H 1.95 . 2 89 . 15 ILE HG2 H 1.07 . 1 90 . 15 ILE HD1 H 0.96 . 1 91 . 16 GLY H H 8.56 . 1 92 . 16 GLY HA2 H 3.76 . 2 93 . 16 GLY HA3 H 3.89 . 2 94 . 17 LYS H H 8.32 . 1 95 . 17 LYS HA H 4.02 . 1 96 . 17 LYS HB2 H 1.97 . 2 97 . 17 LYS HB3 H 2.01 . 2 98 . 17 LYS HG2 H 1.49 . 1 99 . 17 LYS HG3 H 1.49 . 1 100 . 17 LYS HD2 H 1.71 . 1 101 . 17 LYS HD3 H 1.71 . 1 102 . 17 LYS HE2 H 2.91 . 1 103 . 17 LYS HE3 H 2.91 . 1 104 . 18 GLY H H 8.31 . 1 105 . 18 GLY HA2 H 3.86 . 2 106 . 18 GLY HA3 H 3.94 . 2 107 . 19 LEU H H 8.61 . 1 108 . 19 LEU HA H 4.15 . 1 109 . 19 LEU HB2 H 1.96 . 1 110 . 19 LEU HB3 H 1.96 . 1 111 . 19 LEU HG H 1.54 . 1 112 . 19 LEU HD1 H 0.89 . 1 113 . 19 LEU HD2 H 0.89 . 1 114 . 20 ARG H H 8.17 . 1 115 . 20 ARG HA H 4.14 . 1 116 . 20 ARG HB2 H 1.97 . 2 117 . 20 ARG HB3 H 2.05 . 2 118 . 20 ARG HG2 H 1.69 . 2 119 . 20 ARG HG3 H 1.94 . 2 120 . 20 ARG HD2 H 3.24 . 1 121 . 20 ARG HD3 H 3.24 . 1 122 . 20 ARG HE H 7.65 . 1 123 . 21 ALA H H 8.34 . 1 124 . 21 ALA HA H 4.06 . 1 125 . 21 ALA HB H 1.62 . 1 126 . 22 ILE H H 8.26 . 1 127 . 22 ILE HA H 3.74 . 1 128 . 22 ILE HB H 2.06 . 1 129 . 22 ILE HG12 H 1.17 . 1 130 . 22 ILE HG13 H 1.17 . 1 131 . 22 ILE HG2 H 0.97 . 1 132 . 22 ILE HD1 H 0.89 . 1 133 . 23 ASN H H 8.42 . 1 134 . 23 ASN HA H 4.53 . 1 135 . 23 ASN HB2 H 2.83 . 2 136 . 23 ASN HB3 H 3.04 . 2 137 . 23 ASN HD21 H 6.97 . 2 138 . 23 ASN HD22 H 7.61 . 2 139 . 24 ILE H H 8.69 . 1 140 . 24 ILE HA H 3.74 . 1 141 . 24 ILE HB H 2.02 . 1 142 . 24 ILE HG12 H 1.16 . 1 143 . 24 ILE HG13 H 1.16 . 1 144 . 24 ILE HG2 H 0.97 . 1 145 . 24 ILE HD1 H 0.90 . 1 146 . 25 ALA H H 8.45 . 1 147 . 25 ALA HA H 4.09 . 1 148 . 25 ALA HB H 1.55 . 1 149 . 26 SER H H 8.70 . 1 150 . 26 SER HA H 4.19 . 1 151 . 26 SER HB2 H 3.97 . 2 152 . 26 SER HB3 H 4.13 . 2 153 . 27 THR H H 8.23 . 1 154 . 27 THR HA H 3.97 . 1 155 . 27 THR HB H 4.34 . 1 156 . 27 THR HG2 H 1.26 . 1 157 . 28 ALA H H 8.57 . 1 158 . 28 ALA HA H 4.06 . 1 159 . 28 ALA HB H 1.54 . 1 160 . 29 HIS H H 8.41 . 1 161 . 29 HIS HA H 4.38 . 1 162 . 29 HIS HB2 H 3.43 . 2 163 . 29 HIS HB3 H 3.54 . 2 164 . 29 HIS HD2 H 8.70 . 1 165 . 29 HIS HE1 H 7.48 . 1 166 . 30 ASP H H 8.47 . 1 167 . 30 ASP HA H 4.43 . 1 168 . 30 ASP HB2 H 2.90 . 2 169 . 30 ASP HB3 H 3.25 . 2 170 . 31 VAL H H 8.46 . 1 171 . 31 VAL HA H 3.74 . 1 172 . 31 VAL HB H 2.21 . 1 173 . 31 VAL HG1 H 0.97 . 2 174 . 31 VAL HG2 H 1.10 . 2 175 . 32 TYR H H 8.28 . 1 176 . 32 TYR HA H 4.31 . 1 177 . 32 TYR HB2 H 3.12 . 1 178 . 32 TYR HB3 H 3.12 . 1 179 . 32 TYR HD1 H 7.09 . 1 180 . 32 TYR HD2 H 7.09 . 1 181 . 32 TYR HE1 H 6.69 . 1 182 . 32 TYR HE2 H 6.69 . 1 183 . 33 SER H H 8.10 . 1 184 . 33 SER HA H 4.04 . 1 185 . 33 SER HB2 H 3.74 . 2 186 . 33 SER HB3 H 3.88 . 2 187 . 34 PHE H H 8.03 . 1 188 . 34 PHE HA H 4.22 . 1 189 . 34 PHE HB2 H 2.93 . 2 190 . 34 PHE HB3 H 3.02 . 2 191 . 34 PHE HD1 H 6.78 . 1 192 . 34 PHE HD2 H 6.78 . 1 193 . 34 PHE HE1 H 7.08 . 1 194 . 34 PHE HE2 H 7.08 . 1 195 . 34 PHE HZ H 7.07 . 1 196 . 35 PHE H H 7.88 . 1 197 . 35 PHE HA H 4.43 . 1 198 . 35 PHE HB2 H 3.00 . 1 199 . 35 PHE HB3 H 3.27 . 1 200 . 35 PHE HD1 H 7.44 . 1 201 . 35 PHE HD2 H 7.44 . 1 202 . 35 PHE HE1 H 7.32 . 1 203 . 35 PHE HE2 H 7.32 . 1 204 . 35 PHE HZ H 7.25 . 1 205 . 36 LYS H H 7.78 . 1 206 . 36 LYS HA H 4.39 . 1 207 . 36 LYS HB2 H 1.74 . 1 208 . 36 LYS HB3 H 1.74 . 1 209 . 36 LYS HG2 H 1.43 . 1 210 . 36 LYS HG3 H 1.43 . 1 211 . 36 LYS HD2 H 1.61 . 1 212 . 36 LYS HD3 H 1.61 . 1 213 . 36 LYS HE2 H 2.94 . 1 214 . 36 LYS HE3 H 2.94 . 1 215 . 37 PRO HA H 4.34 . 1 216 . 37 PRO HB2 H 1.95 . 1 217 . 37 PRO HB3 H 2.06 . 2 218 . 37 PRO HG2 H 1.87 . 2 219 . 37 PRO HG3 H 2.24 . 2 220 . 37 PRO HD2 H 3.56 . 2 221 . 37 PRO HD3 H 3.79 . 2 222 . 38 LYS H H 8.22 . 1 223 . 38 LYS HA H 4.32 . 1 224 . 38 LYS HB2 H 1.87 . 1 225 . 38 LYS HB3 H 1.87 . 1 226 . 38 LYS HG2 H 1.48 . 1 227 . 38 LYS HG3 H 1.48 . 1 228 . 38 LYS HD2 H 1.68 . 1 229 . 38 LYS HD3 H 1.68 . 1 230 . 38 LYS HE2 H 2.87 . 2 231 . 38 LYS HE3 H 2.91 . 2 232 . 39 HIS H H 8.13 . 1 233 . 39 HIS HA H 4.64 . 1 234 . 39 HIS HB2 H 3.12 . 1 235 . 39 HIS HB3 H 3.27 . 1 236 . 39 HIS HD2 H 8.54 . 1 237 . 39 HIS HE1 H 7.26 . 1 238 . 40 LYS H H 8.24 . 1 239 . 40 LYS HA H 4.31 . 1 240 . 40 LYS HB2 H 1.76 . 2 241 . 40 LYS HB3 H 1.89 . 2 242 . 40 LYS HG2 H 1.51 . 1 243 . 40 LYS HG3 H 1.51 . 1 244 . 40 LYS HD2 H 1.59 . 1 245 . 40 LYS HD3 H 1.59 . 1 246 . 40 LYS HE2 H 2.93 . 2 247 . 40 LYS HE3 H 2.97 . 2 248 . 41 LYS H H 8.36 . 1 249 . 41 LYS HA H 4.36 . 1 250 . 41 LYS HB2 H 1.76 . 2 251 . 41 LYS HB3 H 1.89 . 2 252 . 41 LYS HG2 H 1.53 . 1 253 . 41 LYS HG3 H 1.53 . 1 254 . 41 LYS HD2 H 1.69 . 1 255 . 41 LYS HD3 H 1.69 . 1 256 . 41 LYS HE2 H 2.92 . 2 257 . 41 LYS HE3 H 2.97 . 2 258 . 42 LYS H H 8.14 . 1 259 . 42 LYS HA H 4.31 . 1 260 . 42 LYS HB2 H 1.76 . 2 261 . 42 LYS HB3 H 1.90 . 2 262 . 42 LYS HG2 H 1.49 . 1 263 . 42 LYS HG3 H 1.49 . 1 264 . 42 LYS HD2 H 1.68 . 1 265 . 42 LYS HD3 H 1.68 . 1 266 . 42 LYS HE2 H 2.91 . 2 267 . 42 LYS HE3 H 2.95 . 2 stop_ save_