data_5865 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Bmkk 2, A Novel Potassium Channel Blocker from Scorpion Buthus martensi Karsch ; _BMRB_accession_number 5865 _BMRB_flat_file_name bmr5865.str _Entry_type original _Submission_date 2003-07-14 _Accession_date 2003-07-14 _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 Wu H. . . 2 Zhang N. . . 3 Wang Y. . . 4 Zhang Q. . . 5 Ou L. . . 6 Li M. . . 7 Hu G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 169 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-08-29 original BMRB . stop_ _Original_release_date 2003-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of BmKK2, a new potassium channel blocker from the venom of chinese scorpion Buthus martensi Karsch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15146482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Naixia . . 2 Li Minghua . . 3 Chen Xiang . . 4 Wang Yuefeng . . 5 Wu Gong . . 6 Hu Guoyuan . . 7 Wu Houming . . stop_ _Journal_abbreviation Proteins _Journal_volume 55 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 835 _Page_last 845 _Year 2004 _Details . loop_ _Keyword 'ALPHA/BETA scaffold' stop_ save_ ################################## # Molecular system description # ################################## save_system_K-toxin-like-peptide _Saveframe_category molecular_system _Mol_system_name 'K+ toxin-like peptide' _Abbreviation_common 'K+ toxin-like peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'K+ toxin-like peptide' $K-toxin-like-peptide stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_K-toxin-like-peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'K+ toxin-like peptide' _Abbreviation_common 'K+ toxin-like peptide' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; TPFAIKCATDADCSRKCPGN PPCRNGFCACT ; loop_ _Residue_seq_code _Residue_label 1 THR 2 PRO 3 PHE 4 ALA 5 ILE 6 LYS 7 CYS 8 ALA 9 THR 10 ASP 11 ALA 12 ASP 13 CYS 14 SER 15 ARG 16 LYS 17 CYS 18 PRO 19 GLY 20 ASN 21 PRO 22 PRO 23 CYS 24 ARG 25 ASN 26 GLY 27 PHE 28 CYS 29 ALA 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 1PVZ 'Solution Structure Of Bmp07, A Novel Potassium Channel Blocker From Scorpion Buthus Martensi Karsch, 15 Structures' 100.00 31 100.00 100.00 6.57e-09 EMBL CAC38036 'K+ toxin-like peptide [Mesobuthus martensii]' 100.00 54 100.00 100.00 1.15e-09 EMBL CAC38039 'k+ toxin-like peptide [Mesobuthus martensii]' 100.00 54 100.00 100.00 1.15e-09 GenBank AAK61822 'toxin TXKs3 [Buthus martensii]' 100.00 54 100.00 100.00 1.15e-09 GenBank AAQ13566 'toxin KK1 precursor [Mesobuthus martensii]' 100.00 54 100.00 100.00 1.15e-09 SWISS-PROT Q95NK7 ; Potassium channel toxin alpha-KTx 14.2 precursor (BmKK2) (Toxin Kk2) (BmTXKS3) (Neurotoxin BmP07) (Potassium ion channel blocker P07) (KK1) ; 100.00 54 100.00 100.00 1.15e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $K-toxin-like-peptide 'Chinese scorpion' 34649 Eukaryota Metazoa Buthus 'martensii Karsch' 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 $K-toxin-like-peptide '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 $K-toxin-like-peptide 2.7 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 $K-toxin-like-peptide 2.7 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection processing stop_ _Details 'Mike Carlisle, Dan Steele, Mike Miller' save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1994 loop_ _Task 'data analysis' stop_ _Details 'Tai-he Xia, Christian Bartel' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details 'Peter Guntert, Christian Mumenthaler, Torsten Herrmann' save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Task refinement stop_ _Details ; Peter Kollman, Dave Case, Ken Merz, Thomas Cheatham, Carlos Simmerling, Vertex Pharmaceuticals. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _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 pH 3.0 . n/a pressure 1 . atm temperature 300 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.6 . 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 NOESY' '2D TOCSY' 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 'K+ toxin-like peptide' _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 THR HA H 4.18 . . 2 . 1 THR HB H 4.12 . . 3 . 1 THR HG2 H 1.30 . . 4 . 2 PRO HB2 H 1.73 . . 5 . 2 PRO HB3 H 2.19 . . 6 . 2 PRO HG2 H 1.89 . . 7 . 2 PRO HG3 H 1.89 . . 8 . 2 PRO HD2 H 3.59 . . 9 . 2 PRO HD3 H 3.71 . . 10 . 2 PRO HA H 4.42 . . 11 . 3 PHE H H 8.07 . . 12 . 3 PHE HB2 H 3.07 . . 13 . 3 PHE HB3 H 2.93 . . 14 . 3 PHE HD1 H 7.21 . . 15 . 3 PHE HD2 H 7.21 . . 16 . 3 PHE HE1 H 7.34 . . 17 . 3 PHE HE2 H 7.34 . . 18 . 3 PHE HZ H 7.34 . . 19 . 3 PHE HA H 4.56 . . 20 . 4 ALA H H 8.15 . . 21 . 4 ALA HA H 4.60 . . 22 . 4 ALA HB H 1.21 . . 23 . 5 ILE H H 8.81 . . 24 . 5 ILE HG2 H 0.94 . . 25 . 5 ILE HG12 H 1.57 . . 26 . 5 ILE HG13 H 1.10 . . 27 . 5 ILE HD1 H 0.91 . . 28 . 5 ILE HA H 4.30 . . 29 . 5 ILE HB H 1.70 . . 30 . 6 LYS H H 8.46 . . 31 . 6 LYS HB2 H 1.62 . . 32 . 6 LYS HB3 H 1.39 . . 33 . 6 LYS HG2 H 1.18 . . 34 . 6 LYS HG3 H 1.18 . . 35 . 6 LYS HD2 H 1.56 . . 36 . 6 LYS HD3 H 1.56 . . 37 . 6 LYS HE2 H 2.93 . . 38 . 6 LYS HE3 H 2.93 . . 39 . 6 LYS HZ H 7.44 . . 40 . 6 LYS HA H 4.41 . . 41 . 7 CYS H H 7.99 . . 42 . 7 CYS HB2 H 3.03 . . 43 . 7 CYS HB3 H 3.22 . . 44 . 7 CYS HA H 4.68 . . 45 . 8 ALA H H 9.25 . . 46 . 8 ALA HA H 4.53 . . 47 . 8 ALA HB H 1.44 . . 48 . 9 THR H H 7.99 . . 49 . 9 THR HG2 H 1.15 . . 50 . 9 THR HA H 4.69 . . 51 . 9 THR HB H 4.47 . . 52 . 10 ASP H H 8.97 . . 53 . 10 ASP HB2 H 2.73 . . 54 . 10 ASP HB3 H 2.87 . . 55 . 10 ASP HA H 4.15 . . 56 . 11 ALA H H 8.19 . . 57 . 11 ALA HA H 4.12 . . 58 . 11 ALA HB H 1.37 . . 59 . 12 ASP H H 7.57 . . 60 . 12 ASP HB2 H 2.89 . . 61 . 12 ASP HB3 H 3.07 . . 62 . 12 ASP HA H 4.41 . . 63 . 13 CYS H H 7.52 . . 64 . 13 CYS HB2 H 2.96 . . 65 . 13 CYS HB3 H 3.07 . . 66 . 13 CYS HA H 4.60 . . 67 . 14 SER H H 7.57 . . 68 . 14 SER HB2 H 3.93 . . 69 . 14 SER HB3 H 3.97 . . 70 . 14 SER HA H 4.34 . . 71 . 15 ARG H H 8.05 . . 72 . 15 ARG HB2 H 1.89 . . 73 . 15 ARG HB3 H 1.97 . . 74 . 15 ARG HG2 H 1.62 . . 75 . 15 ARG HG3 H 1.70 . . 76 . 15 ARG HD2 H 3.21 . . 77 . 15 ARG HD3 H 3.21 . . 78 . 15 ARG HE H 7.19 . . 79 . 15 ARG HA H 4.27 . . 80 . 16 LYS H H 7.80 . . 81 . 16 LYS HB2 H 1.87 . . 82 . 16 LYS HB3 H 1.96 . . 83 . 16 LYS HG2 H 1.40 . . 84 . 16 LYS HG3 H 1.56 . . 85 . 16 LYS HD2 H 1.64 . . 86 . 16 LYS HD3 H 1.71 . . 87 . 16 LYS HE2 H 3.01 . . 88 . 16 LYS HE3 H 3.01 . . 89 . 16 LYS HZ H 7.57 . . 90 . 16 LYS HA H 4.29 . . 91 . 17 CYS H H 7.86 . . 92 . 17 CYS HB2 H 3.19 . . 93 . 17 CYS HB3 H 3.42 . . 94 . 17 CYS HA H 4.94 . . 95 . 18 PRO HB2 H 1.93 . . 96 . 18 PRO HB3 H 2.28 . . 97 . 18 PRO HG2 H 1.96 . . 98 . 18 PRO HG3 H 2.03 . . 99 . 18 PRO HD2 H 3.64 . . 100 . 18 PRO HD3 H 3.75 . . 101 . 18 PRO HA H 4.42 . . 102 . 19 GLY H H 8.57 . . 103 . 19 GLY HA2 H 3.64 . . 104 . 19 GLY HA3 H 4.05 . . 105 . 20 ASN H H 8.78 . . 106 . 20 ASN HB2 H 2.71 . . 107 . 20 ASN HB3 H 2.74 . . 108 . 20 ASN HD21 H 6.80 . . 109 . 20 ASN HD22 H 7.56 . . 110 . 20 ASN HA H 4.56 . . 111 . 21 PRO HB2 H 2.13 . . 112 . 21 PRO HB3 H 1.69 . . 113 . 21 PRO HG2 H 1.83 . . 114 . 21 PRO HG3 H 1.97 . . 115 . 21 PRO HD2 H 3.44 . . 116 . 21 PRO HD3 H 3.34 . . 117 . 21 PRO HA H 4.64 . . 118 . 22 PRO HB2 H 2.19 . . 119 . 22 PRO HB3 H 1.70 . . 120 . 22 PRO HG2 H 2.05 . . 121 . 22 PRO HG3 H 1.86 . . 122 . 22 PRO HD2 H 3.73 . . 123 . 22 PRO HD3 H 3.73 . . 124 . 22 PRO HA H 4.34 . . 125 . 23 CYS H H 8.55 . . 126 . 23 CYS HA H 4.62 . . 127 . 23 CYS HB2 H 2.71 . . 128 . 24 ARG H H 8.72 . . 129 . 24 ARG HB2 H 1.69 . . 130 . 24 ARG HB3 H 1.77 . . 131 . 24 ARG HG2 H 1.47 . . 132 . 24 ARG HG3 H 1.57 . . 133 . 24 ARG HD2 H 3.19 . . 134 . 24 ARG HD3 H 3.19 . . 135 . 24 ARG HE H 7.22 . . 136 . 24 ARG HA H 4.68 . . 137 . 25 ASN H H 9.39 . . 138 . 25 ASN HB2 H 2.87 . . 139 . 25 ASN HB3 H 3.10 . . 140 . 25 ASN HD21 H 6.91 . . 141 . 25 ASN HD22 H 7.68 . . 142 . 25 ASN HA H 4.32 . . 143 . 26 GLY H H 8.05 . . 144 . 26 GLY HA2 H 3.71 . . 145 . 26 GLY HA3 H 3.88 . . 146 . 27 PHE H H 7.67 . . 147 . 27 PHE HB2 H 2.68 . . 148 . 27 PHE HB3 H 3.00 . . 149 . 27 PHE HD1 H 7.08 . . 150 . 27 PHE HD2 H 7.08 . . 151 . 27 PHE HE1 H 7.27 . . 152 . 27 PHE HE2 H 7.27 . . 153 . 27 PHE HZ H 7.27 . . 154 . 27 PHE HA H 5.47 . . 155 . 28 CYS H H 9.24 . . 156 . 28 CYS HB2 H 2.82 . . 157 . 28 CYS HB3 H 2.87 . . 158 . 28 CYS HA H 4.86 . . 159 . 29 ALA H H 8.69 . . 160 . 29 ALA HA H 4.62 . . 161 . 29 ALA HB H 1.30 . . 162 . 30 CYS H H 7.82 . . 163 . 30 CYS HB2 H 2.85 . . 164 . 30 CYS HB3 H 3.13 . . 165 . 30 CYS HA H 4.62 . . 166 . 31 THR H H 8.29 . . 167 . 31 THR HG2 H 1.15 . . 168 . 31 THR HA H 4.29 . . 169 . 31 THR HB H 4.29 . . stop_ save_