data_5082 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a K(+)-Channel Blocker from the Scorpion Tityus cambridgei ; _BMRB_accession_number 5082 _BMRB_flat_file_name bmr5082.str _Entry_type original _Submission_date 2001-07-17 _Accession_date 2001-07-17 _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 Wang Iren . . 2 Wu Shih-Hsiung . . 3 Chang Hsueh-Kai . . 4 Shieh Ru-Chi . . 5 Yu Hui-Ming . . 6 Chen Chinpan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 139 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-11-13 original BMRB . stop_ _Original_release_date 2001-07-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of a K(+)-Channel Blocker from the Scorpion Tityus cambridgei ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21651072 _PubMed_ID 11790849 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang Iren . . 2 Wu Shih-Hsiung . . 3 Chang Hsueh-Kai . . 4 Shieh Ru-Chi . . 5 Yu Hui-Ming . . 6 Chen Chinpan . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 11 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 390 _Page_last 400 _Year 2002 _Details . loop_ _Keyword 'K+-channel blocker' NMR alpha-KTx 'scorpion venom' structure stop_ save_ ################################## # Molecular system description # ################################## save_system_Tc1 _Saveframe_category molecular_system _Mol_system_name 'Tc1 monomer' _Abbreviation_common Tc1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tc1 $Tc1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'K+-channel blocker' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tc1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tityustoxin alpha-KTx' _Abbreviation_common Tc1 _Molecular_mass 2448 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; ACGSCRKKCKGSGKCINGRC KCY ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 GLY 4 SER 5 CYS 6 ARG 7 LYS 8 LYS 9 CYS 10 LYS 11 GLY 12 SER 13 GLY 14 LYS 15 CYS 16 ILE 17 ASN 18 GLY 19 ARG 20 CYS 21 LYS 22 CYS 23 TYR stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1JLZ 'Solution Structure Of A K+-Channel Blocker From The Scorpion Toxin Of Tityus Cambridgei' 95.65 23 100.00 100.00 2.91e-02 SWISS-PROT P83243 'Potassium channel toxin alpha-KTx 13.1 (Toxin Tc1)' 100.00 23 100.00 100.00 4.72e-03 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 $Tc1 'Tityustoxin alpha-KTx' . Eukaryota Metazoa Tityus cambridgei ; The Taxonomy ID of genus Tityus is: 6886; no ID was found for species cambridgei. ; 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 $Tc1 '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 _Concentration_max_value _Isotopic_labeling $Tc1 . mM 1.5 2.0 . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Task 'data processing' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H NOESY' _Sample_label . save_ save_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H TOCSY' _Sample_label . save_ save_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-1H COSY' _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 3.0 0.2 n/a temperature 275 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1H-1H NOESY' '1H-1H TOCSY' '1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name Tc1 _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 4.17 0.2 1 2 . 1 ALA HB H 1.57 0.2 1 3 . 2 CYS H H 9.10 0.2 1 4 . 2 CYS HA H 4.22 0.2 1 5 . 2 CYS HB2 H 3.45 0.2 1 6 . 2 CYS HB3 H 2.93 0.2 1 7 . 3 GLY H H 8.46 0.2 1 8 . 3 GLY HA2 H 3.86 0.2 1 9 . 3 GLY HA3 H 3.86 0.2 1 10 . 4 SER H H 8.65 0.2 1 11 . 4 SER HA H 4.61 0.2 1 12 . 4 SER HB2 H 3.96 0.2 1 13 . 4 SER HB3 H 3.96 0.2 1 14 . 5 CYS HA H 4.65 0.2 1 15 . 5 CYS HB2 H 2.76 0.2 1 16 . 5 CYS HB3 H 2.76 0.2 1 17 . 6 ARG H H 8.49 0.2 1 18 . 6 ARG HA H 4.15 0.2 1 19 . 6 ARG HB2 H 1.82 0.2 2 20 . 6 ARG HB3 H 1.76 0.2 2 21 . 6 ARG HG2 H 1.67 0.2 2 22 . 6 ARG HG3 H 1.60 0.2 2 23 . 6 ARG HD2 H 3.22 0.2 1 24 . 6 ARG HD3 H 3.22 0.2 1 25 . 6 ARG HE H 7.28 0.2 1 26 . 7 LYS H H 7.82 0.2 1 27 . 7 LYS HA H 4.14 0.2 1 28 . 7 LYS HB2 H 1.88 0.2 1 29 . 7 LYS HB3 H 1.88 0.2 1 30 . 7 LYS HG2 H 1.50 0.2 2 31 . 7 LYS HG3 H 1.39 0.2 2 32 . 7 LYS HD2 H 1.70 0.2 1 33 . 7 LYS HD3 H 1.70 0.2 1 34 . 7 LYS HE2 H 2.99 0.2 1 35 . 7 LYS HE3 H 2.99 0.2 1 36 . 7 LYS HZ H 7.63 0.2 2 37 . 8 LYS H H 8.07 0.2 1 38 . 8 LYS HA H 4.10 0.2 1 39 . 8 LYS HB2 H 1.93 0.2 1 40 . 8 LYS HB3 H 1.93 0.2 1 41 . 8 LYS HG2 H 1.55 0.2 2 42 . 8 LYS HG3 H 1.44 0.2 2 43 . 8 LYS HD2 H 1.64 0.2 1 44 . 8 LYS HD3 H 1.64 0.2 1 45 . 8 LYS HE2 H 2.98 0.2 1 46 . 8 LYS HE3 H 2.98 0.2 1 47 . 8 LYS HZ H 7.56 0.2 2 48 . 9 CYS H H 8.03 0.2 1 49 . 9 CYS HA H 4.74 0.2 1 50 . 9 CYS HB2 H 3.15 0.2 1 51 . 9 CYS HB3 H 2.59 0.2 1 52 . 10 LYS H H 8.22 0.2 1 53 . 10 LYS HA H 4.02 0.2 1 54 . 10 LYS HB2 H 1.97 0.2 1 55 . 10 LYS HB3 H 1.97 0.2 1 56 . 10 LYS HG2 H 1.42 0.2 1 57 . 10 LYS HG3 H 1.42 0.2 1 58 . 10 LYS HD2 H 1.72 0.2 1 59 . 10 LYS HD3 H 1.72 0.2 1 60 . 10 LYS HE2 H 3.02 0.2 1 61 . 10 LYS HE3 H 3.02 0.2 1 62 . 10 LYS HZ H 7.61 0.2 2 63 . 11 GLY H H 8.36 0.2 1 64 . 11 GLY HA2 H 4.22 0.2 2 65 . 11 GLY HA3 H 3.73 0.2 2 66 . 12 SER H H 7.99 0.2 1 67 . 12 SER HA H 4.47 0.2 1 68 . 12 SER HB2 H 3.52 0.2 1 69 . 12 SER HB3 H 3.52 0.2 1 70 . 13 GLY H H 8.05 0.2 1 71 . 13 GLY HA2 H 4.70 0.2 2 72 . 13 GLY HA3 H 3.81 0.2 2 73 . 14 LYS H H 8.73 0.2 1 74 . 14 LYS HA H 4.70 0.2 1 75 . 14 LYS HB2 H 1.85 0.2 1 76 . 14 LYS HB3 H 1.85 0.2 1 77 . 14 LYS HG2 H 1.43 0.2 1 78 . 14 LYS HG3 H 1.43 0.2 1 79 . 14 LYS HD2 H 1.66 0.2 1 80 . 14 LYS HD3 H 1.66 0.2 1 81 . 14 LYS HE2 H 2.86 0.2 1 82 . 14 LYS HE3 H 2.86 0.2 1 83 . 14 LYS HZ H 7.56 0.2 2 84 . 15 CYS H H 9.08 0.2 1 85 . 15 CYS HA H 4.88 0.2 1 86 . 15 CYS HB2 H 3.06 0.2 1 87 . 15 CYS HB3 H 3.06 0.2 1 88 . 16 ILE H H 9.14 0.2 1 89 . 16 ILE HA H 4.37 0.2 1 90 . 16 ILE HB H 1.82 0.2 1 91 . 16 ILE HG12 H 1.48 0.2 2 92 . 16 ILE HG13 H 1.13 0.2 2 93 . 16 ILE HG2 H 0.89 0.2 1 94 . 16 ILE HD1 H 0.87 0.2 1 95 . 17 ASN H H 9.67 0.2 1 96 . 17 ASN HA H 4.36 0.2 1 97 . 17 ASN HB2 H 3.10 0.2 1 98 . 17 ASN HB3 H 2.76 0.2 1 99 . 17 ASN HD21 H 7.74 0.2 2 100 . 17 ASN HD22 H 7.04 0.2 2 101 . 18 GLY H H 8.47 0.2 1 102 . 18 GLY HA2 H 4.07 0.2 2 103 . 18 GLY HA3 H 3.58 0.2 2 104 . 19 ARG H H 7.75 0.2 1 105 . 19 ARG HA H 4.64 0.2 1 106 . 19 ARG HB2 H 1.82 0.2 2 107 . 19 ARG HB3 H 1.74 0.2 2 108 . 19 ARG HG2 H 1.61 0.2 1 109 . 19 ARG HG3 H 1.61 0.2 1 110 . 19 ARG HD2 H 3.22 0.2 1 111 . 19 ARG HD3 H 3.22 0.2 1 112 . 19 ARG HE H 7.21 0.2 1 113 . 20 CYS H H 9.11 0.2 1 114 . 20 CYS HA H 4.89 0.2 1 115 . 20 CYS HB2 H 2.85 0.2 1 116 . 20 CYS HB3 H 2.58 0.2 1 117 . 21 LYS H H 9.51 0.2 1 118 . 21 LYS HA H 4.60 0.2 1 119 . 21 LYS HB2 H 1.94 0.2 1 120 . 21 LYS HB3 H 1.94 0.2 1 121 . 21 LYS HG2 H 1.31 0.2 1 122 . 21 LYS HG3 H 1.31 0.2 1 123 . 21 LYS HD2 H 1.72 0.2 2 124 . 21 LYS HD3 H 1.65 0.2 2 125 . 21 LYS HE2 H 2.94 0.2 1 126 . 21 LYS HE3 H 2.94 0.2 1 127 . 21 LYS HZ H 7.63 0.2 2 128 . 22 CYS H H 8.95 0.2 1 129 . 22 CYS HA H 5.20 0.2 1 130 . 22 CYS HB2 H 3.55 0.2 1 131 . 22 CYS HB3 H 2.65 0.2 1 132 . 23 TYR H H 8.16 0.2 1 133 . 23 TYR HA H 4.62 0.2 1 134 . 23 TYR HB2 H 3.05 0.2 1 135 . 23 TYR HB3 H 2.92 0.2 1 136 . 23 TYR HD1 H 7.05 0.2 1 137 . 23 TYR HD2 H 7.05 0.2 1 138 . 23 TYR HE1 H 6.66 0.2 1 139 . 23 TYR HE2 H 6.66 0.2 1 stop_ save_