data_20075 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the N(1-21)MeuTXK-beta in presence of TFE ; _BMRB_accession_number 20075 _BMRB_flat_file_name bmr20075.str _Entry_type new _Submission_date 2009-02-10 _Accession_date 2009-02-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the N(1-21)MeuTXK-beta' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhu Shun-Yi . . 2 Gao Bin . . 3 Aumelas Andre . . 4 Rodriguez 'Maria del Carmen' . . 5 Lanz-Mendoza Humberto . . 6 Peigneur Steve . . 7 Diego-Garcia Elia . . 8 Martin-Eauclaire Marie-France . . 9 Tytgat Jan . . 10 Possani Lourival . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-18 update BMRB 'complete entry citation' 2010-03-01 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'MeuTXKbeta1, a scorpion venom-derived two-domain potassium channel toxin-like peptide with cytolytic activity.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20045493 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhu Shunyi . . 2 Gao Bin . . 3 Aumelas Andre . . 4 'del Carmen Rodriguez' Maria . . 5 Lanz-Mendoza Humberto . . 6 Peigneur Steve . . 7 Diego-Garcia Elia . . 8 Martin-Eauclaire Marie-France . . 9 Tytgat Jan . . 10 Possani Lourival D. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1804 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 872 _Page_last 883 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MeuTXKbeta1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MeuTXKbeta1 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MeuTXKbeta1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; GFREKHFQRFVKYAVPESTL R ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PHE 3 ARG 4 GLU 5 LYS 6 HIS 7 PHE 8 GLN 9 ARG 10 PHE 11 VAL 12 LYS 13 TYR 14 ALA 15 VAL 16 PRO 17 GLU 18 SER 19 THR 20 LEU 21 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 GB ABP35518 "toxin-like peptide TXKbeta2 [Mesobuthus eupeus]" 100.00 91 100.00 100.00 1.50e-05 GB ABP35519 "toxin-like peptide TXKbeta1 [Mesobuthus eupeus]" 100.00 91 100.00 100.00 1.80e-05 GB ABR20127 "putative bi-functional venom peptide [Mesobuthus eupeus]" 100.00 91 100.00 100.00 1.80e-05 SP A9XE59 "RecName: Full=Potassium channel toxin MeuTXK-beta-2; Short=MeuTXKbeta2; Flags: Precursor [Mesobuthus eupeus]" 100.00 91 100.00 100.00 1.50e-05 SP A9XE60 "RecName: Full=Potassium channel toxin MeuTXK-beta-1; Short=MeuTXKbeta1; Flags: Precursor [Mesobuthus eupeus]" 100.00 91 100.00 100.00 1.80e-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 $entity 'lesser Asian scorpion' 34648 Eukaryota Metazoa Mesobuthus eupeus 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 'recombinant technology' . . . . . 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 _Concentration_max_value _Isotopic_labeling $entity . mM 1.5 2.0 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 temperature 286 . K pH 4.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MeuTXKbeta1 _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 GLY HA2 H 4.11 0.01 2 2 1 1 GLY HA3 H 3.94 0.01 2 3 2 2 PHE H H 8.88 0.01 1 4 2 2 PHE HA H 4.38 0.01 1 5 2 2 PHE HB2 H 3.24 0.01 2 6 2 2 PHE HB3 H 3.14 0.01 2 7 2 2 PHE HD1 H 7.26 0.01 3 8 2 2 PHE HD2 H 7.26 0.01 3 9 2 2 PHE HE1 H 7.25 0.04 4 10 2 2 PHE HE2 H 7.25 0.04 4 11 2 2 PHE HZ H 7.25 0.04 4 12 3 3 ARG H H 8.92 0.01 1 13 3 3 ARG HA H 4.02 0.01 1 14 3 3 ARG HB2 H 1.87 0.01 2 15 3 3 ARG HB3 H 1.87 0.01 2 16 3 3 ARG HD2 H 3.24 0.01 2 17 3 3 ARG HD3 H 3.24 0.01 2 18 3 3 ARG HE H 7.15 0.01 1 19 3 3 ARG HG2 H 1.74 0.01 2 20 3 3 ARG HG3 H 1.58 0.01 2 21 4 4 GLU H H 8.44 0.01 1 22 4 4 GLU HA H 4.15 0.01 1 23 4 4 GLU HB2 H 2.24 0.01 2 24 4 4 GLU HB3 H 2.10 0.01 2 25 4 4 GLU HG2 H 2.64 0.01 2 26 4 4 GLU HG3 H 2.34 0.01 2 27 5 5 LYS H H 8.05 0.01 1 28 5 5 LYS HA H 4.20 0.01 1 29 5 5 LYS HB2 H 1.88 0.01 2 30 5 5 LYS HB3 H 1.88 0.01 2 31 5 5 LYS HD2 H 1.61 0.01 2 32 5 5 LYS HD3 H 1.53 0.01 2 33 5 5 LYS HE2 H 3.02 0.01 2 34 5 5 LYS HE3 H 3.02 0.01 2 35 5 5 LYS HG2 H 1.72 0.01 2 36 5 5 LYS HG3 H 1.72 0.01 2 37 6 6 HIS H H 8.37 0.01 1 38 6 6 HIS HA H 4.37 0.01 1 39 6 6 HIS HB2 H 3.25 0.01 2 40 6 6 HIS HB3 H 3.07 0.01 2 41 6 6 HIS HD2 H 7.08 0.01 1 42 6 6 HIS HE1 H 8.24 0.01 1 43 7 7 PHE H H 8.26 0.01 1 44 7 7 PHE HA H 4.46 0.01 1 45 7 7 PHE HB2 H 3.29 0.01 2 46 7 7 PHE HB3 H 3.29 0.01 2 47 7 7 PHE HD1 H 7.27 0.01 3 48 7 7 PHE HD2 H 7.27 0.01 3 49 7 7 PHE HE1 H 7.25 0.04 4 50 7 7 PHE HE2 H 7.25 0.04 4 51 7 7 PHE HZ H 7.25 0.04 4 52 8 8 GLN H H 8.35 0.01 1 53 8 8 GLN HA H 3.99 0.01 1 54 8 8 GLN HB2 H 2.23 0.01 2 55 8 8 GLN HB3 H 2.23 0.01 2 56 8 8 GLN HE21 H 7.21 0.01 2 57 8 8 GLN HE22 H 6.73 0.01 2 58 8 8 GLN HG2 H 2.62 0.01 2 59 8 8 GLN HG3 H 2.42 0.01 2 60 9 9 ARG H H 7.84 0.01 1 61 9 9 ARG HA H 4.11 0.01 1 62 9 9 ARG HB2 H 1.88 0.01 2 63 9 9 ARG HB3 H 1.88 0.01 2 64 9 9 ARG HD2 H 3.15 0.01 2 65 9 9 ARG HD3 H 3.15 0.01 2 66 9 9 ARG HE H 7.18 0.01 1 67 9 9 ARG HG2 H 1.63 0.01 2 68 9 9 ARG HG3 H 1.63 0.01 2 69 10 10 PHE H H 7.99 0.01 1 70 10 10 PHE HA H 4.46 0.01 1 71 10 10 PHE HB2 H 3.26 0.01 2 72 10 10 PHE HB3 H 3.03 0.01 2 73 10 10 PHE HD1 H 7.17 0.01 3 74 10 10 PHE HD2 H 7.17 0.01 3 75 10 10 PHE HE1 H 7.25 0.04 4 76 10 10 PHE HE2 H 7.25 0.04 4 77 10 10 PHE HZ H 7.25 0.04 4 78 11 11 VAL H H 8.06 0.01 1 79 11 11 VAL HA H 3.64 0.01 1 80 11 11 VAL HB H 1.94 0.01 1 81 11 11 VAL HG1 H 0.83 0.01 2 82 11 11 VAL HG2 H 0.83 0.01 2 83 12 12 LYS H H 7.76 0.01 1 84 12 12 LYS HA H 4.03 0.01 1 85 12 12 LYS HB2 H 1.74 0.01 2 86 12 12 LYS HB3 H 1.67 0.01 2 87 12 12 LYS HD2 H 1.60 0.01 2 88 12 12 LYS HD3 H 1.60 0.01 2 89 12 12 LYS HE2 H 2.93 0.01 2 90 12 12 LYS HE3 H 2.93 0.01 2 91 12 12 LYS HG2 H 1.28 0.01 2 92 12 12 LYS HG3 H 1.13 0.01 2 93 13 13 TYR H H 7.65 0.01 1 94 13 13 TYR HA H 4.58 0.01 1 95 13 13 TYR HB2 H 3.15 0.01 2 96 13 13 TYR HB3 H 2.94 0.01 2 97 13 13 TYR HD1 H 7.19 0.01 3 98 13 13 TYR HD2 H 7.19 0.01 3 99 13 13 TYR HE1 H 6.82 0.01 3 100 13 13 TYR HE2 H 6.82 0.01 3 101 14 14 ALA H H 8.06 0.01 1 102 14 14 ALA HA H 4.20 0.01 1 103 14 14 ALA HB H 1.25 0.01 1 104 15 15 VAL H H 7.88 0.01 1 105 15 15 VAL HA H 4.22 0.01 1 106 15 15 VAL HB H 2.24 0.01 1 107 15 15 VAL HG1 H 0.96 0.01 2 108 15 15 VAL HG2 H 0.96 0.01 2 109 16 16 PRO HA H 4.38 0.01 1 110 16 16 PRO HB2 H 2.33 0.01 2 111 16 16 PRO HB3 H 2.15 0.01 2 112 16 16 PRO HD2 H 3.57 0.01 2 113 16 16 PRO HD3 H 3.61 0.01 2 114 16 16 PRO HG2 H 2.01 0.01 2 115 16 16 PRO HG3 H 1.94 0.01 2 116 17 17 GLU H H 8.22 0.01 1 117 17 17 GLU HA H 4.23 0.01 1 118 17 17 GLU HB2 H 2.12 0.01 2 119 17 17 GLU HB3 H 2.12 0.01 2 120 17 17 GLU HG2 H 2.55 0.01 2 121 17 17 GLU HG3 H 2.55 0.01 2 122 18 18 SER H H 8.19 0.01 1 123 18 18 SER HA H 4.41 0.01 1 124 18 18 SER HB2 H 4.06 0.01 2 125 18 18 SER HB3 H 3.99 0.01 2 126 19 19 THR H H 7.83 0.01 1 127 19 19 THR HA H 4.39 0.01 1 128 19 19 THR HB H 4.35 0.01 1 129 19 19 THR HG2 H 1.30 0.01 1 130 20 20 LEU H H 7.78 0.01 1 131 20 20 LEU HA H 4.41 0.01 1 132 20 20 LEU HB2 H 1.77 0.01 2 133 20 20 LEU HB3 H 1.77 0.01 2 134 20 20 LEU HD1 H 0.98 0.01 2 135 20 20 LEU HD2 H 0.92 0.01 2 136 20 20 LEU HG H 1.64 0.01 1 137 21 21 ARG H H 7.87 0.01 1 138 21 21 ARG HA H 4.44 0.01 1 139 21 21 ARG HB2 H 1.99 0.01 2 140 21 21 ARG HB3 H 1.85 0.01 2 141 21 21 ARG HD2 H 3.26 0.01 2 142 21 21 ARG HD3 H 3.26 0.01 2 143 21 21 ARG HE H 7.18 0.01 1 144 21 21 ARG HG2 H 1.70 0.01 2 145 21 21 ARG HG3 H 1.70 0.01 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 9 '10,11' '49,50,51' '75,76,77' stop_ save_