data_4443 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of Butantoxin ; _BMRB_accession_number 4443 _BMRB_flat_file_name bmr4443.str _Entry_type original _Submission_date 1999-10-19 _Accession_date 1999-10-19 _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 Holaday S. Kent Jr. 2 Martin Brian M. . 3 Fletcher Paul L. Jr. 4 Krishna N. Rama . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 135 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-07-11 update author 'Entry citation and chemical shifts for GLU 15 beta and gamma protons updated.' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Solution Structure of Butantoxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Holaday S. Kent Jr. 2 Martin Brian M. . 3 Fletcher Paul L. Jr. 4 Krishna N. Rama . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_volume 379 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 18 _Page_last 27 _Year 2000 _Details . loop_ _Keyword butantoxin 'NMR solution structure' toxin stop_ save_ ################################## # Molecular system description # ################################## save_system_BuTX _Saveframe_category molecular_system _Mol_system_name butantoxin _Abbreviation_common BuTX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label butantoxin $BuTX stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details 'a scorpion toxin specific to K+ - channels' save_ ######################## # Monomeric polymers # ######################## save_BuTX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common butantoxin _Molecular_mass 4508 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; WCSTCLDLACGASRECYDPC FKAFGRAHGKCMNNKCRCYT ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 CYS 3 SER 4 THR 5 CYS 6 LEU 7 ASP 8 LEU 9 ALA 10 CYS 11 GLY 12 ALA 13 SER 14 ARG 15 GLU 16 CYS 17 TYR 18 ASP 19 PRO 20 CYS 21 PHE 22 LYS 23 ALA 24 PHE 25 GLY 26 ARG 27 ALA 28 HIS 29 GLY 30 LYS 31 CYS 32 MET 33 ASN 34 ASN 35 LYS 36 CYS 37 ARG 38 CYS 39 TYR 40 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-13 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 1C55 "Nmr Solution Structure Of Butantoxin" 100.00 40 100.00 100.00 7.59e-20 PDB 1C56 "Nmr Solution Structure Of Butantoxin" 100.00 40 100.00 100.00 7.59e-20 SP P0C168 "RecName: Full=Potassium channel toxin alpha-KTx 12.2; AltName: Full=Butantoxin; Short=BuTX; AltName: Full=TtBut" 100.00 40 100.00 100.00 7.59e-20 SP P0C185 "RecName: Full=Potassium channel toxin alpha-KTx 12.3; AltName: Full=Butantoxin-like peptide; AltName: Full=Tco30" 100.00 40 97.50 97.50 3.13e-19 SP P0C8L1 "RecName: Full=Potassium channel toxin alpha-KTx 12.4; AltName: Full=Butantoxin; Short=BuTX; Short=TstBut" 100.00 40 100.00 100.00 7.59e-20 SP P59936 "RecName: Full=Potassium channel toxin alpha-KTx 12.1; AltName: Full=Butantoxin; Short=BuTX; AltName: Full=Ts6; AltName: Full=Ts" 100.00 40 100.00 100.00 7.59e-20 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BuTX 'Brazilian scorpion' 6887 Eukaryota Metazoa Tityus serrulatus 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 $BuTX '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 $BuTX 1.0 mM . stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Saveframe_category software _Name FELIX _Version 97.2 loop_ _Task 'data processing, 1H peak assignments' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H DQF-COSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.01 M pH 5.0 0.1 n/a temperature 283 0.2 K stop_ save_ save_Ex-cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.01 M pH 5.0 0.1 n/a temperature 293 0.2 K stop_ save_ save_Ex-cond_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 0.01 M pH 5.0 0.1 n/a temperature 313 0.2 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label H2O H 1 protons ppm 4.63 internal direct cylindrical internal parallel_to_Bo 1 $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_3 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name butantoxin _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 TRP HD1 H 7.35 0.02 . 2 . 1 TRP HE1 H 10.25 0.02 . 3 . 1 TRP HE3 H 7.58 0.02 . 4 . 1 TRP HZ2 H 7.51 0.02 . 5 . 1 TRP HZ3 H 7.13 0.02 . 6 . 1 TRP HH2 H 7.23 0.02 . 7 . 2 CYS HA H 4.55 0.02 . 8 . 3 SER H H 8.83 0.02 . 9 . 3 SER HA H 4.10 0.02 . 10 . 4 THR H H 7.33 0.02 . 11 . 4 THR HA H 4.08 0.02 . 12 . 4 THR HG2 H 0.60 0.02 . 13 . 5 CYS H H 7.32 0.02 . 14 . 5 CYS HA H 4.85 0.02 . 15 . 6 LEU H H 8.40 0.02 . 16 . 6 LEU HA H 4.65 0.02 . 17 . 6 LEU HG H 1.75 0.02 . 18 . 6 LEU HD1 H 0.75 0.02 . 19 . 6 LEU HD2 H 0.83 0.02 . 20 . 7 ASP H H 8.76 0.02 . 21 . 7 ASP HA H 4.65 0.02 . 22 . 8 LEU H H 7.33 0.02 . 23 . 8 LEU HA H 4.38 0.02 . 24 . 8 LEU HG H 1.68 0.02 . 25 . 8 LEU HD1 H 0.92 0.02 . 26 . 8 LEU HD2 H 0.96 0.02 . 27 . 9 ALA H H 8.40 0.02 . 28 . 9 ALA HA H 4.92 0.02 . 29 . 10 CYS H H 8.72 0.02 . 30 . 10 CYS HA H 4.80 0.02 . 31 . 11 GLY H H 9.55 0.02 . 32 . 11 GLY HA2 H 4.28 0.02 . 33 . 11 GLY HA3 H 3.72 0.02 . 34 . 12 ALA H H 7.82 0.02 . 35 . 12 ALA HA H 4.80 0.02 . 36 . 15 GLU H H 7.40 0.02 . 37 . 15 GLU HA H 4.08 0.02 . 38 . 15 GLU HB2 H 2.20 0.02 . 39 . 15 GLU HB3 H 2.26 0.02 . 40 . 15 GLU HG2 H 2.28 0.02 . 41 . 15 GLU HG3 H 2.46 0.02 . 42 . 16 CYS H H 8.08 0.02 . 43 . 16 CYS HA H 4.68 0.02 . 44 . 17 TYR H H 7.32 0.02 . 45 . 17 TYR HA H 4.13 0.02 . 46 . 17 TYR HD1 H 7.32 0.02 . 47 . 17 TYR HD2 H 7.32 0.02 . 48 . 17 TYR HE1 H 7.00 0.02 . 49 . 17 TYR HE2 H 7.00 0.02 . 50 . 18 ASP H H 9.25 0.02 . 51 . 18 ASP HA H 4.82 0.02 . 52 . 19 PRO HA H 4.23 0.02 . 53 . 19 PRO HG2 H 1.62 0.02 . 54 . 19 PRO HG3 H 1.62 0.02 . 55 . 19 PRO HD2 H 3.68 0.02 . 56 . 19 PRO HD3 H 3.58 0.02 . 57 . 20 CYS H H 7.94 0.02 . 58 . 20 CYS HA H 4.75 0.02 . 59 . 21 PHE H H 8.60 0.02 . 60 . 21 PHE HA H 3.98 0.02 . 61 . 22 LYS H H 8.55 0.02 . 62 . 22 LYS HA H 3.72 0.02 . 63 . 22 LYS HG2 H 1.45 0.02 . 64 . 22 LYS HG3 H 1.45 0.02 . 65 . 22 LYS HD2 H 1.60 0.02 . 66 . 22 LYS HD3 H 1.60 0.02 . 67 . 22 LYS HE2 H 3.08 0.02 . 68 . 22 LYS HE3 H 3.08 0.02 . 69 . 22 LYS HZ H 6.98 0.02 . 70 . 23 ALA H H 7.75 0.02 . 71 . 23 ALA HA H 3.97 0.02 . 72 . 24 PHE H H 8.08 0.02 . 73 . 24 PHE HA H 4.92 0.02 . 74 . 24 PHE HD1 H 7.20 0.02 . 75 . 24 PHE HD2 H 7.20 0.02 . 76 . 24 PHE HE1 H 7.38 0.02 . 77 . 24 PHE HE2 H 7.38 0.02 . 78 . 24 PHE HZ H 7.30 0.02 . 79 . 25 GLY H H 8.01 0.02 . 80 . 25 GLY HA2 H 4.02 0.02 . 81 . 25 GLY HA3 H 3.28 0.02 . 82 . 26 ARG H H 7.02 0.02 . 83 . 26 ARG HA H 4.71 0.02 . 84 . 26 ARG HG2 H 1.54 0.02 . 85 . 26 ARG HG3 H 1.54 0.02 . 86 . 27 ALA H H 9.05 0.02 . 87 . 27 ALA HA H 4.68 0.02 . 88 . 28 HIS H H 7.73 0.02 . 89 . 28 HIS HA H 4.53 0.02 . 90 . 28 HIS HD1 H 7.00 0.02 . 91 . 28 HIS HE2 H 8.55 0.02 . 92 . 29 GLY H H 7.50 0.02 . 93 . 29 GLY HA2 H 4.72 0.02 . 94 . 29 GLY HA3 H 3.95 0.02 . 95 . 30 LYS H H 9.30 0.02 . 96 . 30 LYS HA H 4.75 0.02 . 97 . 31 CYS H H 7.91 0.02 . 98 . 31 CYS HA H 4.90 0.02 . 99 . 32 MET H H 8.97 0.02 . 100 . 32 MET HA H 4.80 0.02 . 101 . 32 MET HG2 H 2.42 0.02 . 102 . 32 MET HG3 H 2.42 0.02 . 103 . 33 ASN H H 9.53 0.02 . 104 . 33 ASN HA H 4.28 0.02 . 105 . 33 ASN HD21 H 7.63 0.02 . 106 . 33 ASN HD22 H 6.95 0.02 . 107 . 34 ASN H H 8.78 0.02 . 108 . 34 ASN HA H 4.38 0.02 . 109 . 34 ASN HD21 H 7.68 0.02 . 110 . 34 ASN HD22 H 7.00 0.02 . 111 . 35 LYS H H 7.75 0.02 . 112 . 35 LYS HA H 5.40 0.02 . 113 . 35 LYS HG2 H 1.52 0.02 . 114 . 35 LYS HG3 H 1.35 0.02 . 115 . 35 LYS HD2 H 1.70 0.02 . 116 . 35 LYS HD3 H 1.70 0.02 . 117 . 35 LYS HE2 H 3.00 0.02 . 118 . 35 LYS HE3 H 3.00 0.02 . 119 . 36 CYS H H 7.90 0.02 . 120 . 36 CYS HA H 5.05 0.02 . 121 . 37 ARG H H 9.30 0.02 . 122 . 37 ARG HA H 4.82 0.02 . 123 . 37 ARG HG2 H 3.05 0.02 . 124 . 37 ARG HG3 H 3.05 0.02 . 125 . 38 CYS H H 8.35 0.02 . 126 . 38 CYS HA H 5.32 0.02 . 127 . 39 TYR H H 8.05 0.02 . 128 . 39 TYR HA H 4.60 0.02 . 129 . 39 TYR HD1 H 6.98 0.02 . 130 . 39 TYR HD2 H 6.98 0.02 . 131 . 39 TYR HE1 H 6.65 0.02 . 132 . 39 TYR HE2 H 6.65 0.02 . 133 . 40 THR H H 8.15 0.02 . 134 . 40 THR HA H 4.25 0.02 . 135 . 40 THR HG2 H 1.05 0.02 . stop_ save_