data_6037 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of BmKX, a novel potassium channel blocker from the Chinese Scorpion Buthus martensi Karsch ; _BMRB_accession_number 6037 _BMRB_flat_file_name bmr6037.str _Entry_type original _Submission_date 2003-12-19 _Accession_date 2003-12-19 _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 Cai Z. . . 2 Wu J. . . 3 Xu Y. . . 4 Wang C. . . 5 Chi C.-W. . . 6 Shi Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 159 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-21 original BMRB . stop_ _Original_release_date 2003-12-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A novel short-chain peptide BmKX from the chinese scorpion Buthus martensi karsch, sequencing, gene cloning and structure determination ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15683869 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang C. G. . 2 Cai Z. . . 3 Lu W. . . 4 Wu J. . . 5 Xu Y. . . 6 Shi Y. . . 7 Chi C.-W. . . stop_ _Journal_abbreviation Toxicon _Journal_volume 45 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 309 _Page_last 319 _Year 2005 _Details . loop_ _Keyword '3-10 helix' 'beta sheet' stop_ save_ ################################## # Molecular system description # ################################## save_system_BmKX _Saveframe_category molecular_system _Mol_system_name 'potassium channel toxin KX' _Abbreviation_common BmKX _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'potassium channel toxin KX' $BmKX stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BmKX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BmKX _Abbreviation_common BmKX _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; TPYPVNCKTDRDCVMCGLGI SCKNGYCQGCT ; loop_ _Residue_seq_code _Residue_label 1 THR 2 PRO 3 TYR 4 PRO 5 VAL 6 ASN 7 CYS 8 LYS 9 THR 10 ASP 11 ARG 12 ASP 13 CYS 14 VAL 15 MET 16 CYS 17 GLY 18 LEU 19 GLY 20 ILE 21 SER 22 CYS 23 LYS 24 ASN 25 GLY 26 TYR 27 CYS 28 GLN 29 GLY 30 CYS 31 THR 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 1RJI 'Solution Structure Of Bmkx, A Novel Potassium Channel Blocker From The Chinese Scorpion Buthus Martensi Karsch' 100.00 31 100.00 100.00 1.89e-09 PDB 1WT8 'Solution Structure Of Bmp08 From The Venom Of Scorpion Buthus Martensii Karsch, 20 Structures' 100.00 31 100.00 100.00 1.89e-09 GenBank AAM91031 'potassium channel toxin BmK X precursor [Mesobuthus martensii]' 100.00 55 100.00 100.00 2.76e-10 GenBank AAN39841 'potassium channel toxin KX precursor [Mesobuthus martensii]' 100.00 55 100.00 100.00 2.76e-10 SWISS-PROT Q7Z0H4 'Neurotoxin BmP08 precursor (Short-chain peptide BmKX)' 100.00 55 100.00 100.00 2.76e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BmKX 'Chinese scorpion' 34649 Eukaryota Metazoa Mesobuthus martensii 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 $BmKX '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 _Isotopic_labeling $BmKX 3 mM . 'Phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BmKX 3 mM . 'Phosphate buffer' 50 mM . D2O 99.96 % . stop_ save_ ############################ # Computer software used # ############################ save_XEasy _Saveframe_category software _Name XEasy _Version 3.2 loop_ _Task 'data analysis' stop_ _Details 'K. Wuthrich' save_ save_DIANA _Saveframe_category software _Name DIANA _Version 2.8 loop_ _Task 'data analysis' stop_ _Details 'K. Wuthrich' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task 'structure solution, refinement' stop_ _Details 'Brunger, A.T.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 5.0 . n/a pressure 1 . atm temperature 300 . 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 . H 1 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label DQF-COSY '2D TOCSY' '2D NOESY' E-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'potassium channel toxin KX' _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 . 2 PRO HB3 H 1.718 . . 2 . 2 PRO HG2 H 1.880 . . 3 . 2 PRO HG3 H 1.880 . . 4 . 2 PRO HD2 H 3.670 . . 5 . 2 PRO HD3 H 3.558 . . 6 . 2 PRO HA H 4.385 . . 7 . 2 PRO HB2 H 2.156 . . 8 . 3 TYR H H 7.896 . . 9 . 3 TYR HB3 H 2.761 . . 10 . 3 TYR HD1 H 7.116 . . 11 . 3 TYR HD2 H 7.116 . . 12 . 3 TYR HE1 H 6.785 . . 13 . 3 TYR HE2 H 6.785 . . 14 . 3 TYR HA H 4.801 . . 15 . 3 TYR HB2 H 3.076 . . 16 . 4 PRO HG2 H 1.433 . . 17 . 4 PRO HG3 H 1.433 . . 18 . 4 PRO HD2 H 3.396 . . 19 . 4 PRO HD3 H 3.203 . . 20 . 4 PRO HA H 3.862 . . 21 . 4 PRO HB2 H 1.679 . . 22 . 5 VAL H H 8.677 . . 23 . 5 VAL HG1 H 0.990 . . 24 . 5 VAL HG2 H 0.990 . . 25 . 5 VAL HA H 4.122 . . 26 . 5 VAL HB H 1.838 . . 27 . 6 ASN H H 8.357 . . 28 . 6 ASN HB3 H 2.526 . . 29 . 6 ASN HD21 H 7.511 . . 30 . 6 ASN HD22 H 6.754 . . 31 . 6 ASN HA H 4.821 . . 32 . 6 ASN HB2 H 2.619 . . 33 . 7 CYS H H 8.057 . . 34 . 7 CYS HB3 H 3.080 . . 35 . 7 CYS HA H 4.700 . . 36 . 7 CYS HB2 H 3.238 . . 37 . 8 LYS H H 9.385 . . 38 . 8 LYS HG2 H 1.429 . . 39 . 8 LYS HG3 H 1.357 . . 40 . 8 LYS HD2 H 1.641 . . 41 . 8 LYS HD3 H 1.641 . . 42 . 8 LYS HE2 H 2.935 . . 43 . 8 LYS HE3 H 2.935 . . 44 . 8 LYS HZ H 7.451 . . 45 . 8 LYS HA H 4.413 . . 46 . 8 LYS HB2 H 1.833 . . 47 . 9 THR H H 8.004 . . 48 . 9 THR HG2 H 1.136 . . 49 . 9 THR HA H 4.690 . . 50 . 9 THR HB H 4.446 . . 51 . 10 ASP H H 8.939 . . 52 . 10 ASP HB3 H 2.699 . . 53 . 10 ASP HA H 4.101 . . 54 . 10 ASP HB2 H 2.804 . . 55 . 11 ARG H H 7.992 . . 56 . 11 ARG HG2 H 1.668 . . 57 . 11 ARG HG3 H 1.668 . . 58 . 11 ARG HD2 H 3.155 . . 59 . 11 ARG HD3 H 3.155 . . 60 . 11 ARG HE H 7.166 . . 61 . 11 ARG HA H 4.040 . . 62 . 11 ARG HB2 H 1.768 . . 63 . 12 ASP H H 7.551 . . 64 . 12 ASP HA H 4.558 . . 65 . 12 ASP HB2 H 2.991 . . 66 . 13 CYS H H 7.770 . . 67 . 13 CYS HB3 H 2.746 . . 68 . 13 CYS HA H 4.960 . . 69 . 13 CYS HB2 H 3.172 . . 70 . 14 VAL H H 7.138 . . 71 . 14 VAL HG1 H 1.035 . . 72 . 14 VAL HG2 H 1.035 . . 73 . 14 VAL HA H 3.946 . . 74 . 14 VAL HB H 2.192 . . 75 . 15 MET H H 8.573 . . 76 . 15 MET HG2 H 2.615 . . 77 . 15 MET HG3 H 2.485 . . 78 . 15 MET HA H 4.400 . . 79 . 15 MET HB2 H 2.126 . . 80 . 16 CYS H H 8.079 . . 81 . 16 CYS HB3 H 3.307 . . 82 . 16 CYS HA H 4.609 . . 83 . 16 CYS HB2 H 3.406 . . 84 . 17 GLY H H 7.518 . . 85 . 17 GLY HA2 H 4.319 . . 86 . 17 GLY HA3 H 3.737 . . 87 . 18 LEU H H 8.260 . . 88 . 18 LEU HB3 H 1.502 . . 89 . 18 LEU HD1 H 0.866 . . 90 . 18 LEU HD2 H 0.866 . . 91 . 18 LEU HG H 1.602 . . 92 . 18 LEU HA H 4.247 . . 93 . 18 LEU HB2 H 1.600 . . 94 . 19 GLY H H 8.620 . . 95 . 19 GLY HA3 H 3.714 . . 96 . 19 GLY HA2 H 3.887 . . 97 . 20 ILE H H 7.346 . . 98 . 20 ILE HG2 H 0.824 . . 99 . 20 ILE HG12 H 1.146 . . 100 . 20 ILE HG13 H 1.033 . . 101 . 20 ILE HD1 H 0.650 . . 102 . 20 ILE HA H 4.168 . . 103 . 20 ILE HB H 1.839 . . 104 . 21 SER H H 8.547 . . 105 . 21 SER HA H 4.365 . . 106 . 21 SER HB2 H 3.704 . . 107 . 22 CYS H H 8.768 . . 108 . 22 CYS HB3 H 2.580 . . 109 . 22 CYS HA H 4.700 . . 110 . 22 CYS HB2 H 2.757 . . 111 . 23 LYS H H 8.815 . . 112 . 23 LYS HG2 H 1.344 . . 113 . 23 LYS HG3 H 1.253 . . 114 . 23 LYS HD2 H 1.612 . . 115 . 23 LYS HD3 H 1.612 . . 116 . 23 LYS HE2 H 2.924 . . 117 . 23 LYS HE3 H 2.924 . . 118 . 23 LYS HZ H 7.505 . . 119 . 23 LYS HA H 4.595 . . 120 . 23 LYS HB2 H 1.704 . . 121 . 24 ASN H H 9.399 . . 122 . 24 ASN HB3 H 2.834 . . 123 . 24 ASN HD21 H 7.647 . . 124 . 24 ASN HD22 H 6.942 . . 125 . 24 ASN HA H 4.304 . . 126 . 24 ASN HB2 H 3.091 . . 127 . 25 GLY H H 8.109 . . 128 . 25 GLY HA3 H 3.739 . . 129 . 25 GLY HA2 H 3.884 . . 130 . 26 TYR H H 7.713 . . 131 . 26 TYR HB3 H 2.588 . . 132 . 26 TYR HD1 H 6.963 . . 133 . 26 TYR HD2 H 6.963 . . 134 . 26 TYR HE1 H 6.758 . . 135 . 26 TYR HE2 H 6.758 . . 136 . 26 TYR HA H 5.377 . . 137 . 26 TYR HB2 H 2.928 . . 138 . 27 CYS H H 8.835 . . 139 . 27 CYS HB3 H 2.768 . . 140 . 27 CYS HA H 4.888 . . 141 . 27 CYS HB2 H 2.914 . . 142 . 28 GLN H H 8.609 . . 143 . 28 GLN HB2 H 2.045 . . 144 . 28 GLN HG2 H 2.334 . . 145 . 28 GLN HG3 H 2.334 . . 146 . 28 GLN HE21 H 7.387 . . 147 . 28 GLN HE22 H 6.963 . . 148 . 28 GLN HA H 4.160 . . 149 . 28 GLN HB3 H 2.135 . . 150 . 29 GLY H H 8.566 . . 151 . 29 GLY HA3 H 3.757 . . 152 . 29 GLY HA2 H 4.134 . . 153 . 30 CYS H H 7.895 . . 154 . 30 CYS HB3 H 3.061 . . 155 . 30 CYS HA H 4.563 . . 156 . 30 CYS HB2 H 3.509 . . 157 . 31 THR H H 8.190 . . 158 . 31 THR HG2 H 1.114 . . 159 . 31 THR HA H 4.284 . . stop_ save_