data_4387 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of thanatin, a potent bactericidal and fungicidal insect peptide, determined from 1H-2D NMR ; _BMRB_accession_number 4387 _BMRB_flat_file_name bmr4387.str _Entry_type original _Submission_date 1999-09-03 _Accession_date 1999-09-03 _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 Mandard N. . . 2 Sodano P. . . 3 Labbe H. . . 4 Bonmatin J. M. . 5 Bulet P. . . 6 Hetru C. . . 7 Ptak M. . . 8 Vovelle F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-11-29 original author . stop_ _Original_release_date 1999-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; MANDARD, N., SODANO, P., LABBE, H., BONMATIN, J. M., BULET, P., HETRU, C., PTAK, M., and VOVELLE, F., "Solution structure of thanatin, a potent bactericidal and fungicidal insect peptide, determined from 1H-2D NMR," Eur. J. Biochem. 256, 404-410 (1998). ; _Citation_title ; Solution structure of thanatin, a potent bactericidal and fungicidal insect peptide, determined from 1H-2D NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98430981 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 MANDARD N. . . 2 SODANO P. . . 3 LABBE H. . . 4 BONMATIN J. M. . 5 BULET P. . . 6 HETRU C. . . 7 PTAK M. . . 8 VOVELLE F. . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_volume 256 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 404 _Page_last 410 _Year 1998 _Details . loop_ _Keyword bactericidal fungicidal stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name thanatin _Abbreviation_common thanatin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thanatin $thanatin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_thanatin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thanatin _Molecular_mass 2434.4 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GSKKPVPIIYCNRRTGKCQR M ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 LYS 4 LYS 5 PRO 6 VAL 7 PRO 8 ILE 9 ILE 10 TYR 11 CYS 12 ASN 13 ARG 14 ARG 15 THR 16 GLY 17 LYS 18 CYS 19 GLN 20 ARG 21 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 8TFV "Insect Defense Peptide" 100.00 21 100.00 100.00 1.97e-05 GB AAB36066 "thanatin=insect defense peptide/brevinin homolog [Podisus maculiventris, hemolymph, Peptide, 21 aa]" 100.00 21 100.00 100.00 1.97e-05 SP P55788 "RecName: Full=Thanatin [Podisus maculiventris]" 100.00 21 100.00 100.00 1.97e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $thanatin hemiptera 7524 Eukaryota Metazoa 'podisus maculiventris' podisus haemolymph 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 $thanatin 'chemically synthesized' . . . . . 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 _Isotopic_labeling $thanatin 5.0 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label . save_ save_CLEAN-TOCSY"_3 _Saveframe_category NMR_applied_experiment _Experiment_name CLEAN-TOCSY" _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CLEAN-TOCSY" _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.3 0.2 n/a pressure 1 . atm temperature 278 1 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name thanatin _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 HA3 H 4.54 0.02 1 2 . 1 GLY HA2 H 4.54 0.02 1 3 . 2 SER H H 8.72 0.02 1 4 . 2 SER HA H 4.46 0.02 1 5 . 2 SER HB2 H 3.82 0.02 2 6 . 2 SER HB3 H 3.88 0.02 2 7 . 3 LYS H H 8.70 0.02 1 8 . 3 LYS HA H 4.32 0.02 1 9 . 3 LYS HB2 H 1.73 0.02 2 10 . 3 LYS HB3 H 1.80 0.02 2 11 . 3 LYS HG2 H 1.42 0.02 2 12 . 3 LYS HG3 H 1.47 0.02 2 13 . 3 LYS HD2 H 1.63 0.02 1 14 . 3 LYS HD3 H 1.63 0.02 1 15 . 3 LYS HE2 H 2.94 0.02 1 16 . 3 LYS HE3 H 2.94 0.02 1 17 . 3 LYS HZ H 7.53 0.02 3 18 . 4 LYS H H 8.51 0.02 1 19 . 4 LYS HA H 4.54 0.02 1 20 . 4 LYS HB2 H 1.71 0.02 2 21 . 4 LYS HB3 H 1.80 0.02 2 22 . 4 LYS HG2 H 1.45 0.02 2 23 . 4 LYS HG3 H 1.51 0.02 2 24 . 4 LYS HD2 H 1.43 0.02 1 25 . 4 LYS HD3 H 1.43 0.02 1 26 . 4 LYS HE2 H 2.89 0.02 1 27 . 4 LYS HE3 H 2.89 0.02 1 28 . 4 LYS HZ H 7.54 0.02 3 29 . 5 PRO HA H 4.41 0.02 1 30 . 5 PRO HB2 H 1.84 0.02 2 31 . 5 PRO HB3 H 2.27 0.02 2 32 . 5 PRO HG2 H 1.94 0.02 1 33 . 5 PRO HG3 H 1.94 0.02 1 34 . 5 PRO HD2 H 3.60 0.02 2 35 . 5 PRO HD3 H 3.84 0.02 2 36 . 6 VAL H H 8.40 0.02 1 37 . 6 VAL HA H 4.35 0.02 1 38 . 6 VAL HB H 2.07 0.02 1 39 . 6 VAL HG1 H 0.90 0.02 2 40 . 6 VAL HG2 H 0.93 0.02 2 41 . 7 PRO HA H 4.39 0.02 1 42 . 7 PRO HB2 H 1.71 0.02 2 43 . 7 PRO HB3 H 2.25 0.02 2 44 . 7 PRO HG2 H 1.96 0.02 2 45 . 7 PRO HG3 H 1.97 0.02 2 46 . 7 PRO HD2 H 3.65 0.02 2 47 . 7 PRO HD3 H 3.88 0.02 2 48 . 8 ILE H H 8.42 0.02 1 49 . 8 ILE HA H 4.07 0.02 1 50 . 8 ILE HB H 1.76 0.02 1 51 . 8 ILE HG2 H 0.76 0.02 1 52 . 8 ILE HG12 H 1.16 0.02 2 53 . 8 ILE HG13 H 1.52 0.02 2 54 . 8 ILE HD1 H 0.87 0.02 1 55 . 9 ILE H H 8.27 0.02 1 56 . 9 ILE HA H 4.34 0.02 1 57 . 9 ILE HB H 1.74 0.02 1 58 . 9 ILE HG2 H 0.79 0.02 1 59 . 9 ILE HG12 H 1.08 0.02 2 60 . 9 ILE HG13 H 1.42 0.02 2 61 . 9 ILE HD1 H 0.78 0.02 1 62 . 10 TYR H H 8.72 0.02 1 63 . 10 TYR HA H 4.69 0.02 1 64 . 10 TYR HB2 H 2.95 0.02 1 65 . 10 TYR HB3 H 2.95 0.02 1 66 . 10 TYR HD1 H 7.02 0.02 1 67 . 10 TYR HD2 H 7.02 0.02 1 68 . 10 TYR HE1 H 6.75 0.02 1 69 . 10 TYR HE2 H 7.04 0.02 1 70 . 11 CYS H H 8.51 0.02 1 71 . 11 CYS HA H 4.80 0.02 1 72 . 11 CYS HB2 H 2.66 0.02 2 73 . 11 CYS HB3 H 2.80 0.02 2 74 . 12 ASN H H 8.42 0.02 1 75 . 12 ASN HA H 4.53 0.02 1 76 . 12 ASN HB2 H 2.72 0.02 2 77 . 12 ASN HB3 H 3.18 0.02 2 78 . 12 ASN HD21 H 7.10 0.02 2 79 . 12 ASN HD22 H 7.81 0.02 2 80 . 13 ARG H H 8.98 0.02 1 81 . 13 ARG HA H 4.05 0.02 1 82 . 13 ARG HB2 H 1.84 0.02 2 83 . 13 ARG HB3 H 1.85 0.02 2 84 . 13 ARG HG2 H 1.67 0.02 2 85 . 13 ARG HG3 H 1.69 0.02 2 86 . 13 ARG HD2 H 3.12 0.02 1 87 . 13 ARG HD3 H 3.12 0.02 1 88 . 13 ARG HE H 7.22 0.02 1 89 . 14 ARG H H 8.35 0.02 1 90 . 14 ARG HA H 4.23 0.02 1 91 . 14 ARG HB2 H 1.87 0.02 1 92 . 14 ARG HB3 H 1.87 0.02 1 93 . 14 ARG HG2 H 1.61 0.02 2 94 . 14 ARG HG3 H 1.71 0.02 2 95 . 14 ARG HD2 H 3.17 0.02 2 96 . 14 ARG HD3 H 3.19 0.02 2 97 . 14 ARG HE H 7.29 0.02 1 98 . 15 THR H H 7.73 0.02 1 99 . 15 THR HA H 4.35 0.02 1 100 . 15 THR HB H 4.36 0.02 1 101 . 15 THR HG2 H 1.17 0.02 1 102 . 16 GLY H H 8.19 0.02 1 103 . 16 GLY HA3 H 3.78 0.02 2 104 . 16 GLY HA2 H 4.09 0.02 2 105 . 17 LYS H H 7.74 0.02 1 106 . 17 LYS HA H 4.39 0.02 1 107 . 17 LYS HB2 H 1.71 0.02 2 108 . 17 LYS HB3 H 1.81 0.02 2 109 . 17 LYS HG2 H 1.33 0.02 2 110 . 17 LYS HG3 H 1.41 0.02 2 111 . 17 LYS HD2 H 1.52 0.02 1 112 . 17 LYS HD3 H 1.52 0.02 1 113 . 17 LYS HE2 H 3.32 0.02 1 114 . 17 LYS HE3 H 3.32 0.02 1 115 . 17 LYS HZ H 7.72 0.02 3 116 . 18 CYS H H 8.86 0.02 1 117 . 18 CYS HA H 5.25 0.02 1 118 . 18 CYS HB2 H 2.80 0.02 2 119 . 18 CYS HB3 H 2.96 0.02 2 120 . 19 GLN H H 8.82 0.02 1 121 . 19 GLN HA H 4.52 0.02 1 122 . 19 GLN HB2 H 2.03 0.02 2 123 . 19 GLN HB3 H 2.11 0.02 2 124 . 19 GLN HG2 H 2.33 0.02 1 125 . 19 GLN HG3 H 2.33 0.02 1 126 . 19 GLN HE21 H 6.93 0.02 2 127 . 19 GLN HE22 H 7.58 0.02 2 128 . 20 ARG H H 8.68 0.02 1 129 . 20 ARG HA H 4.54 0.02 1 130 . 20 ARG HB2 H 1.75 0.02 2 131 . 20 ARG HB3 H 1.84 0.02 2 132 . 20 ARG HG2 H 1.63 0.02 1 133 . 20 ARG HG3 H 1.63 0.02 1 134 . 20 ARG HD2 H 3.16 0.02 1 135 . 20 ARG HD3 H 3.16 0.02 1 136 . 20 ARG HE H 7.24 0.02 1 137 . 20 ARG HH11 H 6.46 0.02 1 138 . 20 ARG HH12 H 6.46 0.02 1 139 . 20 ARG HH21 H 6.93 0.02 1 140 . 20 ARG HH22 H 6.93 0.02 1 141 . 21 MET H H 8.59 0.02 1 142 . 21 MET HA H 4.42 0.02 1 143 . 21 MET HB2 H 1.95 0.02 2 144 . 21 MET HB3 H 2.14 0.02 2 145 . 21 MET HG2 H 2.47 0.02 2 146 . 21 MET HG3 H 2.55 0.02 2 stop_ save_