data_5039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Ptu1, a Toxin from the Assassin bug Peirates turpis that blocks the Voltage-sensitive Calcium Channel N-type ; _BMRB_accession_number 5039 _BMRB_flat_file_name bmr5039.str _Entry_type original _Submission_date 2001-05-31 _Accession_date 2001-05-31 _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 Bernard Cedric . . 2 Corzo Gerardo . . 3 Mosbah Amor . . 4 Nakajima Terumi . . 5 Darbon Herve . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 149 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2002-04-04 original author . stop_ _Original_release_date 2002-04-04 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Ptu1, a Toxin from the Assassin bug Peirates turpis that blocks the Voltage-sensitive Calcium Channel N-type ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21526409 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bernard Cedric . . 2 Corzo Gerardo . . 3 Mosbah Amor . . 4 Nakajima Terumi . . 5 Darbon Herve . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12795 _Page_last 12800 _Year 2001 _Details . loop_ _Keyword 'assassin bugs toxin' NMR 'N-type calcium channel' 'structure determination' stop_ save_ ################################## # Molecular system description # ################################## save_system_ptu1 _Saveframe_category molecular_system _Mol_system_name 'Peirates turpis toxin 1' _Abbreviation_common ptu1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ptu1 $ptu1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' loop_ _Biological_function 'N-type calcium channel blocker' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ptu1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'assassin bug toxin' _Abbreviation_common Ptu1 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; AEKDCIAPGAPCFGTDKPCC NPRAWCSSYANKCL ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 LYS 4 ASP 5 CYS 6 ILE 7 ALA 8 PRO 9 GLY 10 ALA 11 PRO 12 CYS 13 PHE 14 GLY 15 THR 16 ASP 17 LYS 18 PRO 19 CYS 20 CYS 21 ASN 22 PRO 23 ARG 24 ALA 25 TRP 26 CYS 27 SER 28 SER 29 TYR 30 ALA 31 ASN 32 LYS 33 CYS 34 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1I26 "Solution Structure Of Ptu-1, A Toxin From The Assassin Bugs Peirates Turpis That Blocks The Voltage Sensitive Calcium Channel N" 100.00 34 100.00 100.00 5.86e-15 SP P58606 "RecName: Full=Toxin Ptu1 [Peirates turpis]" 100.00 34 100.00 100.00 5.86e-15 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $ptu1 . 181095 Eukaryota Metazoa Peirates turpis ; There is no taxonomy ID for Peirates turpis at NCBI website on 2001-06-01. As for assassin bugs, it was found: Reduviidae (Rank: family); Taxonomy ID: 27479. ; 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 $ptu1 'purified from the natural source' . . . . . 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 $ptu1 3.7 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model . _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 0.2 n/a temperature 300 0.5 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_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . $entry_citation $entry_citation 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 ptu1 _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 ALA HA H 4.060 0.000 1 2 . 1 ALA HB H 1.487 0.001 1 3 . 2 GLU H H 8.749 0.000 1 4 . 2 GLU HA H 4.362 0.000 1 5 . 2 GLU HB2 H 2.060 0.000 1 6 . 2 GLU HB3 H 1.951 0.001 1 7 . 3 LYS H H 8.624 0.000 1 8 . 3 LYS HA H 4.330 0.000 1 9 . 3 LYS HB2 H 1.832 0.007 1 10 . 3 LYS HB3 H 1.754 0.000 1 11 . 4 ASP H H 8.639 0.000 1 12 . 4 ASP HA H 4.657 0.000 1 13 . 4 ASP HB2 H 2.854 0.000 1 14 . 4 ASP HB3 H 2.786 0.021 1 15 . 5 CYS H H 7.801 0.000 1 16 . 5 CYS HA H 5.025 0.001 1 17 . 5 CYS HB2 H 2.883 0.000 1 18 . 5 CYS HB3 H 2.751 0.000 1 19 . 6 ILE H H 9.184 0.001 1 20 . 6 ILE HA H 4.103 0.000 1 21 . 6 ILE HB H 2.033 0.000 1 22 . 6 ILE HG12 H 1.215 0.000 2 23 . 6 ILE HG13 H 1.082 0.000 2 24 . 6 ILE HD1 H 0.705 0.000 1 25 . 7 ALA H H 8.855 0.000 1 26 . 7 ALA HA H 4.192 0.000 1 27 . 7 ALA HB H 1.371 0.000 1 28 . 8 PRO HA H 4.395 0.000 1 29 . 8 PRO HB2 H 2.311 0.000 1 30 . 8 PRO HB3 H 2.098 0.000 1 31 . 8 PRO HD2 H 3.700 0.000 1 32 . 8 PRO HD3 H 3.578 0.000 1 33 . 9 GLY H H 9.484 0.001 1 34 . 9 GLY HA2 H 3.992 0.369 1 35 . 9 GLY HA3 H 3.408 0.000 1 36 . 10 ALA H H 7.358 0.000 1 37 . 10 ALA HA H 4.721 0.000 1 38 . 10 ALA HB H 1.404 0.003 1 39 . 11 PRO HA H 4.673 0.000 1 40 . 11 PRO HG2 H 2.039 0.019 1 41 . 11 PRO HG3 H 1.920 0.018 1 42 . 11 PRO HD2 H 3.793 0.000 1 43 . 11 PRO HD3 H 3.596 0.000 1 44 . 12 CYS H H 7.339 0.000 1 45 . 12 CYS HA H 5.007 0.000 1 46 . 12 CYS HB2 H 3.451 0.028 1 47 . 12 CYS HB3 H 2.809 0.000 1 48 . 13 PHE H H 9.835 0.001 1 49 . 13 PHE HA H 4.233 0.003 1 50 . 13 PHE HB2 H 2.986 0.000 1 51 . 13 PHE HB3 H 2.897 0.002 1 52 . 13 PHE HD1 H 7.125 0.002 3 53 . 13 PHE HZ H 7.408 0.000 1 54 . 14 GLY H H 8.559 0.001 1 55 . 14 GLY HA2 H 3.757 0.000 1 56 . 14 GLY HA3 H 3.357 0.000 1 57 . 15 THR H H 7.254 0.000 1 58 . 15 THR HA H 4.050 0.002 1 59 . 15 THR HB H 4.095 0.061 1 60 . 15 THR HG2 H 1.027 0.000 1 61 . 16 ASP H H 8.926 0.000 1 62 . 16 ASP HA H 4.357 0.000 1 63 . 16 ASP HB2 H 3.063 0.000 1 64 . 16 ASP HB3 H 2.793 0.000 1 65 . 17 LYS H H 7.383 0.000 1 66 . 17 LYS HA H 4.658 0.000 1 67 . 17 LYS HZ H 7.518 0.003 1 68 . 18 PRO HA H 4.516 0.000 1 69 . 18 PRO HG2 H 1.945 0.000 1 70 . 18 PRO HG3 H 1.763 0.000 1 71 . 18 PRO HD2 H 3.769 0.000 1 72 . 18 PRO HD3 H 3.632 0.000 1 73 . 19 CYS H H 8.857 0.000 1 74 . 19 CYS HA H 4.567 0.000 1 75 . 19 CYS HB2 H 3.224 0.184 1 76 . 19 CYS HB3 H 2.772 0.000 1 77 . 20 CYS H H 9.385 0.000 1 78 . 20 CYS HA H 4.211 0.000 1 79 . 20 CYS HB2 H 3.120 0.000 1 80 . 20 CYS HB3 H 2.488 0.000 1 81 . 21 ASN H H 8.397 0.000 1 82 . 21 ASN HA H 4.810 0.000 1 83 . 21 ASN HB2 H 2.778 0.000 1 84 . 21 ASN HB3 H 2.667 0.018 1 85 . 21 ASN HD21 H 7.707 0.002 1 86 . 21 ASN HD22 H 7.081 0.000 1 87 . 22 PRO HA H 4.482 0.001 1 88 . 22 PRO HD2 H 4.074 0.000 1 89 . 22 PRO HD3 H 3.826 0.000 1 90 . 23 ARG H H 7.902 0.000 1 91 . 23 ARG HA H 4.277 0.000 1 92 . 23 ARG HE H 7.276 0.000 2 93 . 24 ALA H H 7.654 0.001 1 94 . 24 ALA HA H 4.681 0.001 1 95 . 24 ALA HB H 1.167 0.001 1 96 . 25 TRP H H 8.497 0.000 1 97 . 25 TRP HA H 4.847 0.000 1 98 . 25 TRP HB2 H 3.219 0.018 1 99 . 25 TRP HB3 H 3.106 0.001 1 100 . 25 TRP HD1 H 7.160 0.000 1 101 . 25 TRP HE3 H 7.584 0.002 1 102 . 25 TRP HE1 H 10.118 0.000 1 103 . 25 TRP HZ3 H 7.167 0.000 1 104 . 25 TRP HZ2 H 7.252 0.025 1 105 . 25 TRP HH2 H 7.469 0.000 1 106 . 26 CYS H H 9.267 0.001 1 107 . 26 CYS HA H 4.537 0.000 1 108 . 26 CYS HB2 H 3.052 0.026 1 109 . 26 CYS HB3 H 2.865 0.000 1 110 . 27 SER H H 8.431 0.001 1 111 . 27 SER HA H 4.778 0.001 1 112 . 27 SER HB2 H 3.998 0.024 1 113 . 27 SER HB3 H 3.972 0.000 1 114 . 28 SER H H 9.305 0.000 1 115 . 28 SER HA H 3.972 0.000 1 116 . 28 SER HB2 H 3.719 0.005 1 117 . 28 SER HB3 H 3.569 0.002 1 118 . 29 TYR H H 7.786 0.000 1 119 . 29 TYR HA H 4.289 0.000 1 120 . 29 TYR HB2 H 3.016 0.000 1 121 . 29 TYR HB3 H 2.843 0.000 1 122 . 29 TYR HD1 H 7.066 0.000 3 123 . 29 TYR HE1 H 6.806 0.000 3 124 . 30 ALA H H 7.727 0.000 1 125 . 30 ALA HA H 4.174 0.000 1 126 . 30 ALA HB H 1.318 0.000 1 127 . 31 ASN H H 8.293 0.000 1 128 . 31 ASN HA H 4.470 0.000 1 129 . 31 ASN HB2 H 3.287 0.000 1 130 . 31 ASN HB3 H 2.342 0.000 1 131 . 31 ASN HD21 H 7.513 0.000 1 132 . 31 ASN HD22 H 7.222 0.001 1 133 . 32 LYS H H 7.111 0.000 1 134 . 32 LYS HA H 4.466 0.000 1 135 . 32 LYS HB2 H 1.848 0.000 1 136 . 32 LYS HB3 H 1.329 0.001 1 137 . 32 LYS HG2 H 1.180 0.021 1 138 . 32 LYS HG3 H 1.071 0.021 1 139 . 32 LYS HD2 H 1.568 0.003 1 140 . 32 LYS HD3 H 1.500 0.000 1 141 . 33 CYS H H 9.674 0.000 1 142 . 33 CYS HA H 4.654 0.000 1 143 . 33 CYS HB2 H 3.095 0.000 1 144 . 33 CYS HB3 H 2.618 0.239 1 145 . 34 LEU H H 8.639 0.001 1 146 . 34 LEU HA H 4.507 0.000 1 147 . 34 LEU HG H 1.361 0.016 1 148 . 34 LEU HD1 H 0.830 0.020 2 149 . 34 LEU HD2 H 0.787 0.000 2 stop_ save_