data_4585 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of BmP02, a new Potassium channel Blocker from the Venom of the Chinese Scorpion Buthus martensi Karsch ; _BMRB_accession_number 4585 _BMRB_flat_file_name bmr4585.str _Entry_type original _Submission_date 2000-05-05 _Accession_date 2000-09-07 _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 Xu Y. Q. . 2 Wu J. H. . 3 Pei J. M. . 4 Shi Y. Y. . 5 Ji Y. H. . 6 Tong Q. C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 142 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-12-05 original author . stop_ _Original_release_date 2000-12-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of BmP02, a new Potassium channel Blocker from the Venom of the Chinese Scorpion Buthus martensi Karsch ; _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 Xu Y. Q. . 2 Wu J. H. . 3 Pei J. M. . 4 Shi Y. Y. . 5 Ji Y. H. . 6 Tong Q. C. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 39 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13669 _Page_last 13675 _Year 2000 _Details . loop_ _Keyword HELIX SHEET stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref_CNS _Saveframe_category citation _Citation_full . _Citation_title ; Crystallography & NMR system: A new software suite for macromolecular structure determination. ; _Citation_status . _Citation_type . _CAS_abstract_code . _MEDLINE_UI_code 98437621 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brunger A. T. . 2 Adams P. D. . 3 Clore G. M. . 4 DeLano W. L. . 5 Gros P. . . 6 Grosse-Kunstleve R. W. . 7 Jiang J. S. . 8 Kuszewski J. . . 9 Nilges M. . . 10 Pannu N. S. . 11 Read R. J. . 12 Rice L. M. . 13 Simonson T. . . 14 Warren G. L. . stop_ _Journal_abbreviation 'Acta Crystallogr D Biol Crystallogr.' _Journal_name_full . _Journal_volume 54 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 905 _Page_last 921 _Year 1998 _Details . loop_ _Keyword 'Structure calculation' 'Structure analysis' stop_ save_ ################################## # Molecular system description # ################################## save_system_BmP02 _Saveframe_category molecular_system _Mol_system_name 'BMP02 NEUROTOXIN' _Abbreviation_common BmP02 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'BMP02 NEUROTOXIN' $BmP02 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'potassium channel blocker' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BmP02 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'BMP02 NEUROTOXIN' _Abbreviation_common 'BMP02 NEUROTOXIN' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; VGCEECPMHCKGKNAKPTCD DGVCNCNV ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLY 3 CYS 4 GLU 5 GLU 6 CYS 7 PRO 8 MET 9 HIS 10 CYS 11 LYS 12 GLY 13 LYS 14 ASN 15 ALA 16 LYS 17 PRO 18 THR 19 CYS 20 ASP 21 ASP 22 GLY 23 VAL 24 CYS 25 ASN 26 CYS 27 ASN 28 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-12 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 1DU9 "Solution Structure Of Bmp02, A Natural Scorpion Toxin Which Blocks Apamin-Sensitive Calcium-Activated Potassium Channels, 25 St" 100.00 28 100.00 100.00 4.50e-10 GB AAF31296 "toxin P02P [Mesobuthus martensii]" 100.00 56 100.00 100.00 3.48e-11 GB AAP43906 "potassium-channel inhibitor precursor KK6 [Mesobuthus martensii]" 100.00 56 100.00 100.00 3.48e-11 SP Q9NJP7 "RecName: Full=Potassium channel toxin alpha-KTx 9.1; AltName: Full=BmKK6; AltName: Full=Neurotoxin BmP02; AltName: Full=Potassi" 100.00 56 100.00 100.00 3.48e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BmP02 'Chinese scorpion' 34649 Eukaryota Metazoa Buthus 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 $BmP02 '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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BmP02 3.0 mM 2.0 4.0 . H2O 90 % . . . D2O 10 % . . . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $BmP02 3.0 mM 2.0 4.0 . D2O 100 % . . . stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version 0.9a loop_ _Task 'structure calculation' stop_ _Details . _Citation_label $ref_CNS 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_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.0 0.3 n/a temperature 300 1 K 'ionic strength' 10 . mM pressure 1 0.01 atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_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 H2O H 1 'water protons' ppm 4.73 internal direct . internal parallel_to_Bo 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_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'BMP02 NEUROTOXIN' _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 VAL HA H 3.822 0.01 1 2 . 1 VAL HB H 2.102 0.01 1 3 . 1 VAL HG1 H 0.930 0.01 2 4 . 1 VAL HG2 H 0.843 0.01 2 5 . 2 GLY H H 8.645 0.01 1 6 . 2 GLY HA2 H 4.234 0.01 2 7 . 2 GLY HA3 H 4.012 0.01 2 8 . 3 CYS H H 8.561 0.01 1 9 . 3 CYS HA H 4.414 0.01 1 10 . 3 CYS HB2 H 3.224 0.01 2 11 . 3 CYS HB3 H 2.966 0.01 2 12 . 4 GLU H H 8.759 0.01 1 13 . 4 GLU HA H 4.136 0.01 1 14 . 4 GLU HB2 H 2.057 0.01 1 15 . 4 GLU HB3 H 2.057 0.01 1 16 . 4 GLU HG2 H 2.455 0.01 1 17 . 4 GLU HG3 H 2.455 0.01 1 18 . 5 GLU H H 8.056 0.01 1 19 . 5 GLU HA H 4.428 0.01 1 20 . 5 GLU HB2 H 1.933 0.01 1 21 . 5 GLU HB3 H 2.197 0.01 1 22 . 5 GLU HG2 H 2.408 0.01 1 23 . 5 GLU HG3 H 2.408 0.01 1 24 . 6 CYS H H 7.847 0.01 1 25 . 6 CYS HA H 4.829 0.03 1 26 . 6 CYS HB2 H 3.027 0.01 1 27 . 6 CYS HB3 H 3.027 0.01 1 28 . 7 PRO HA H 4.204 0.01 1 29 . 7 PRO HB2 H 2.328 0.01 2 30 . 7 PRO HB3 H 1.856 0.01 2 31 . 7 PRO HG2 H 2.075 0.01 2 32 . 7 PRO HG3 H 1.933 0.01 2 33 . 7 PRO HD2 H 3.746 0.01 2 34 . 7 PRO HD3 H 3.572 0.01 2 35 . 8 MET H H 7.812 0.01 1 36 . 8 MET HA H 4.244 0.01 1 37 . 8 MET HB2 H 2.025 0.01 1 38 . 8 MET HB3 H 2.025 0.01 1 39 . 8 MET HG2 H 2.581 0.01 2 40 . 8 MET HG3 H 2.533 0.01 2 41 . 8 MET HE H 2.020 0.01 1 42 . 9 HIS H H 8.107 0.01 1 43 . 9 HIS HA H 4.607 0.01 1 44 . 9 HIS HB2 H 3.404 0.01 2 45 . 9 HIS HB3 H 3.190 0.01 2 46 . 9 HIS HD2 H 7.176 0.01 1 47 . 9 HIS HE1 H 8.679 0.01 1 48 . 10 CYS H H 8.115 0.01 1 49 . 10 CYS HA H 4.771 0.03 1 50 . 10 CYS HB2 H 3.129 0.01 2 51 . 10 CYS HB3 H 2.615 0.01 2 52 . 11 LYS H H 8.110 0.01 1 53 . 11 LYS HA H 4.254 0.01 1 54 . 11 LYS HB2 H 1.823 0.01 1 55 . 11 LYS HB3 H 1.823 0.01 1 56 . 11 LYS HE2 H 2.974 0.01 1 57 . 11 LYS HE3 H 2.974 0.01 1 58 . 11 LYS HZ H 7.472 0.01 1 59 . 12 GLY H H 8.478 0.01 1 60 . 12 GLY HA2 H 4.078 0.01 2 61 . 12 GLY HA3 H 3.822 0.01 2 62 . 13 LYS H H 8.156 0.01 1 63 . 13 LYS HA H 4.233 0.01 1 64 . 13 LYS HB2 H 1.786 0.01 2 65 . 13 LYS HB3 H 1.724 0.01 2 66 . 13 LYS HG2 H 1.356 0.01 1 67 . 13 LYS HG3 H 1.356 0.01 1 68 . 13 LYS HD2 H 1.623 0.01 1 69 . 13 LYS HD3 H 1.623 0.01 1 70 . 13 LYS HE2 H 2.939 0.01 1 71 . 13 LYS HE3 H 2.939 0.01 1 72 . 14 ASN H H 8.545 0.01 1 73 . 14 ASN HA H 4.585 0.01 1 74 . 14 ASN HB2 H 2.866 0.01 2 75 . 14 ASN HB3 H 2.756 0.01 2 76 . 14 ASN HD21 H 7.520 0.01 2 77 . 14 ASN HD22 H 6.864 0.01 2 78 . 15 ALA H H 7.590 0.01 1 79 . 15 ALA HA H 4.307 0.01 1 80 . 15 ALA HB H 1.220 0.01 1 81 . 16 LYS H H 8.364 0.01 1 82 . 16 LYS HA H 4.725 0.03 1 83 . 16 LYS HB2 H 1.763 0.01 1 84 . 16 LYS HB3 H 1.656 0.01 1 85 . 16 LYS HG2 H 1.388 0.01 1 86 . 16 LYS HG3 H 1.388 0.01 1 87 . 16 LYS HE2 H 2.955 0.01 1 88 . 16 LYS HE3 H 2.955 0.01 1 89 . 17 PRO HA H 4.870 0.03 1 90 . 17 PRO HB2 H 2.041 0.01 2 91 . 17 PRO HB3 H 1.836 0.01 2 92 . 17 PRO HD2 H 3.654 0.01 1 93 . 17 PRO HD3 H 3.654 0.01 1 94 . 18 THR H H 8.694 0.01 1 95 . 18 THR HA H 4.455 0.01 1 96 . 18 THR HB H 4.122 0.01 1 97 . 18 THR HG2 H 1.125 0.01 1 98 . 19 CYS H H 8.768 0.01 1 99 . 19 CYS HA H 5.082 0.01 1 100 . 19 CYS HB2 H 3.036 0.01 1 101 . 19 CYS HB3 H 3.036 0.01 1 102 . 20 ASP H H 8.755 0.01 1 103 . 20 ASP HA H 4.912 0.01 1 104 . 20 ASP HB2 H 2.671 0.01 1 105 . 20 ASP HB3 H 2.833 0.01 1 106 . 21 ASP H H 9.420 0.01 1 107 . 21 ASP HA H 4.395 0.01 1 108 . 21 ASP HB2 H 2.686 0.01 1 109 . 21 ASP HB3 H 3.096 0.01 1 110 . 22 GLY H H 7.851 0.01 1 111 . 22 GLY HA2 H 4.126 0.01 2 112 . 22 GLY HA3 H 3.583 0.01 2 113 . 23 VAL H H 7.491 0.01 1 114 . 23 VAL HA H 4.179 0.01 1 115 . 23 VAL HB H 2.044 0.01 1 116 . 23 VAL HG1 H 0.855 0.01 1 117 . 23 VAL HG2 H 0.855 0.01 1 118 . 24 CYS H H 8.643 0.01 1 119 . 24 CYS HA H 4.861 0.01 1 120 . 24 CYS HB2 H 2.859 0.01 2 121 . 24 CYS HB3 H 2.739 0.01 2 122 . 25 ASN H H 9.121 0.01 1 123 . 25 ASN HA H 4.936 0.01 1 124 . 25 ASN HB2 H 2.833 0.01 2 125 . 25 ASN HB3 H 2.629 0.01 2 126 . 25 ASN HD21 H 7.360 0.01 2 127 . 25 ASN HD22 H 6.860 0.01 2 128 . 26 CYS H H 8.800 0.01 1 129 . 26 CYS HA H 4.837 0.01 1 130 . 26 CYS HB2 H 3.057 0.01 1 131 . 26 CYS HB3 H 2.814 0.01 1 132 . 27 ASN H H 8.621 0.01 1 133 . 27 ASN HA H 4.663 0.01 1 134 . 27 ASN HB2 H 2.792 0.01 1 135 . 27 ASN HB3 H 2.792 0.01 1 136 . 27 ASN HD21 H 7.590 0.01 2 137 . 27 ASN HD22 H 7.000 0.01 2 138 . 28 VAL H H 7.967 0.01 1 139 . 28 VAL HA H 4.160 0.01 1 140 . 28 VAL HB H 2.110 0.01 1 141 . 28 VAL HG1 H 0.863 0.01 1 142 . 28 VAL HG2 H 0.863 0.01 1 stop_ save_