data_17908 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure Analysis of the ImKTx104 ; _BMRB_accession_number 17908 _BMRB_flat_file_name bmr17908.str _Entry_type original _Submission_date 2011-09-01 _Accession_date 2011-09-01 _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 Zeng D. Y. . 2 Jiang L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 132 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-07-23 original author . stop_ _Original_release_date 2012-07-23 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional diversity of acidic scorpion potassium channel toxins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22511981 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chen Zong-Yun Y. . 2 Zeng Dan-Yun Y. . 3 Hu You-Tian T. . 4 He Ya-Wen . . 5 Pan Na . . 6 Ding Jiu-Ping W. . 7 Cao Zhi-Jian P. . 8 Liu Mai-Li J. . 9 Li Wen-Xin L. . 10 Yi Hong X. . 11 Jiang Ling . . 12 Wu Ying-Liang L. . stop_ _Journal_abbreviation 'PLoS One' _Journal_volume 7 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e35154 _Page_last e35154 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Acidic Scorpion Potassium Channel Toxins' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Acidic Scorpion Potassium Channel Toxins' $entity_1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; ACVTHEDCTLLCYDTIGTCV DGKCKCM ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 VAL 4 THR 5 HIS 6 GLU 7 ASP 8 CYS 9 THR 10 LEU 11 LEU 12 CYS 13 TYR 14 ASP 15 THR 16 ILE 17 GLY 18 THR 19 CYS 20 VAL 21 ASP 22 GLY 23 LYS 24 CYS 25 LYS 26 CYS 27 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-12 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 2LIX "Solution Structure Analysis Of The Imktx104" 100.00 27 100.00 100.00 5.67e-09 GB ACD11798 "hypothetical protein [Isometrus maculatus]" 100.00 54 100.00 100.00 5.23e-10 SP R4GUQ3 "RecName: Full=Neurotoxin alpha-KTx 28.1; AltName: Full=Toxin ImKTx104; Flags: Precursor [Isometrus maculatus]" 100.00 54 100.00 100.00 5.23e-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 $entity_1 'Chinese swimming scorpion' 172552 Eukaryota Metazoa Lychas mucronatus 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 $entity_1 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' pGEM-T stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '20mM phosphate buffer (pH 5); 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM [U-15N] 'sodium phosphate' 20 mM 'natural abundance' H2O 90 '% v/v' 'natural abundance' D2O 10 '% v/v' '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N-edited_3D_NOESY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N-edited 3D NOESY-HSQC' _Sample_label $sample save_ save_15N,1H-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name 15N,1H-HSQC _Sample_label $sample save_ save_1H,1H-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,1H-TOCSY _Sample_label $sample save_ save_1H,1H-NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1H,1H-NOESY _Sample_label $sample save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_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 _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '15N-edited 3D NOESY-HSQC' 15N,1H-HSQC 1H,1H-TOCSY 1H,1H-NOESY stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'Acidic Scorpion Potassium Channel Toxins' _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 1 ALA H H 8.243 0.000 1 2 1 1 ALA HA H 4.632 0.001 1 3 1 1 ALA HB H 1.369 0.002 1 4 2 2 CYS H H 7.866 0.000 1 5 2 2 CYS HA H 4.724 0.000 1 6 2 2 CYS HB2 H 2.914 0.000 2 7 2 2 CYS HB3 H 3.202 0.003 2 8 3 3 VAL H H 9.431 0.003 1 9 3 3 VAL HA H 4.013 0.001 1 10 3 3 VAL HB H 2.013 0.003 1 11 3 3 VAL HG1 H 0.870 0.000 1 12 3 3 VAL HG2 H 0.870 0.000 1 13 4 4 THR H H 7.982 0.001 1 14 4 4 THR HA H 4.623 0.000 1 15 4 4 THR HB H 4.388 0.002 1 16 4 4 THR HG2 H 1.114 0.000 1 17 5 5 HIS H H 8.195 0.002 1 18 5 5 HIS HA H 4.182 0.003 1 19 5 5 HIS HB2 H 3.143 0.060 2 20 5 5 HIS HB3 H 3.292 0.048 2 21 5 5 HIS HD1 H 7.192 0.003 1 22 6 6 GLU H H 8.521 0.001 1 23 6 6 GLU HA H 4.003 0.001 1 24 6 6 GLU HB2 H 1.881 0.005 2 25 6 6 GLU HB3 H 1.947 0.000 2 26 6 6 GLU HG2 H 2.165 0.003 2 27 6 6 GLU HG3 H 2.322 0.002 2 28 7 7 ASP H H 7.563 0.001 1 29 7 7 ASP HA H 4.450 0.000 1 30 7 7 ASP HB2 H 3.007 0.002 2 31 7 7 ASP HB3 H 2.825 0.002 2 32 8 8 CYS H H 7.880 0.002 1 33 8 8 CYS HA H 4.806 0.000 1 34 8 8 CYS HB2 H 2.593 0.004 2 35 8 8 CYS HB3 H 3.020 0.004 2 36 9 9 THR H H 7.657 0.001 1 37 9 9 THR HA H 3.881 0.001 1 38 9 9 THR HB H 4.125 0.001 1 39 9 9 THR HG2 H 1.216 0.000 1 40 10 10 LEU H H 7.974 0.002 1 41 10 10 LEU HA H 4.185 0.000 1 42 10 10 LEU HB2 H 1.533 0.002 2 43 10 10 LEU HB3 H 1.646 0.002 2 44 10 10 LEU HG H 1.584 0.002 1 45 10 10 LEU HD1 H 0.807 0.003 1 46 10 10 LEU HD2 H 0.865 0.009 1 47 11 11 LEU H H 7.435 0.002 1 48 11 11 LEU HA H 4.181 0.005 1 49 11 11 LEU HB2 H 1.645 0.002 2 50 11 11 LEU HB3 H 1.645 0.002 2 51 11 11 LEU HG H 1.576 0.004 1 52 11 11 LEU HD1 H 0.802 0.000 1 53 11 11 LEU HD2 H 0.880 0.000 1 54 12 12 CYS H H 7.868 0.001 1 55 12 12 CYS HA H 4.279 0.003 1 56 12 12 CYS HB2 H 2.957 0.003 2 57 12 12 CYS HB3 H 3.017 0.001 2 58 13 13 TYR H H 8.567 0.001 1 59 13 13 TYR HA H 4.368 0.001 1 60 13 13 TYR HB2 H 2.609 0.000 2 61 13 13 TYR HB3 H 2.559 0.002 2 62 13 13 TYR HD1 H 7.058 0.002 3 63 13 13 TYR HD2 H 7.058 0.002 3 64 14 14 ASP H H 7.421 0.001 1 65 14 14 ASP HA H 4.824 0.007 1 66 14 14 ASP HB2 H 2.406 0.001 2 67 14 14 ASP HB3 H 3.142 0.003 2 68 15 15 THR H H 8.561 0.002 1 69 15 15 THR HA H 4.461 0.002 1 70 15 15 THR HB H 3.784 0.005 1 71 15 15 THR HG2 H 0.891 0.001 1 72 16 16 ILE H H 8.442 0.002 1 73 16 16 ILE HA H 4.175 0.000 1 74 16 16 ILE HB H 1.724 0.001 1 75 16 16 ILE HG12 H 1.053 0.000 2 76 16 16 ILE HG13 H 1.389 0.000 2 77 16 16 ILE HG2 H 0.733 0.003 1 78 16 16 ILE HD1 H 0.731 0.003 1 79 18 18 THR H H 7.432 0.001 1 80 18 18 THR HA H 4.460 0.000 1 81 18 18 THR HB H 4.177 0.005 1 82 18 18 THR HG2 H 1.054 0.002 1 83 19 19 CYS H H 8.590 0.002 1 84 19 19 CYS HA H 4.837 0.001 1 85 19 19 CYS HB2 H 3.239 0.000 2 86 19 19 CYS HB3 H 3.239 0.000 2 87 20 20 VAL H H 8.966 0.001 1 88 20 20 VAL HA H 4.155 0.000 1 89 20 20 VAL HB H 1.880 0.004 1 90 20 20 VAL HG1 H 0.810 0.003 1 91 20 20 VAL HG2 H 0.810 0.003 1 92 21 21 ASP H H 9.233 0.002 1 93 21 21 ASP HA H 4.197 0.002 1 94 21 21 ASP HB2 H 2.558 0.000 2 95 21 21 ASP HB3 H 2.896 0.002 2 96 22 22 GLY H H 7.878 0.000 1 97 22 22 GLY HA2 H 3.921 0.000 2 98 22 22 GLY HA3 H 4.039 0.006 2 99 23 23 LYS H H 7.758 0.002 1 100 23 23 LYS HA H 4.836 0.000 1 101 23 23 LYS HB2 H 1.666 0.003 2 102 23 23 LYS HB3 H 1.666 0.003 2 103 23 23 LYS HG2 H 1.344 0.000 2 104 23 23 LYS HG3 H 1.344 0.000 2 105 23 23 LYS HD2 H 1.572 0.000 2 106 23 23 LYS HD3 H 1.572 0.000 2 107 23 23 LYS HE2 H 2.955 0.000 2 108 23 23 LYS HE3 H 2.955 0.000 2 109 24 24 CYS H H 8.644 0.001 1 110 24 24 CYS HA H 5.040 0.000 1 111 24 24 CYS HB2 H 2.651 0.001 2 112 24 24 CYS HB3 H 2.569 0.001 2 113 25 25 LYS H H 9.542 0.002 1 114 25 25 LYS HA H 4.511 0.000 1 115 25 25 LYS HB2 H 1.605 0.003 2 116 25 25 LYS HB3 H 1.774 0.000 2 117 25 25 LYS HG2 H 1.241 0.005 2 118 25 25 LYS HG3 H 1.241 0.005 2 119 25 25 LYS HD2 H 1.338 0.000 2 120 25 25 LYS HD3 H 1.338 0.000 2 121 25 25 LYS HE2 H 2.885 0.001 2 122 25 25 LYS HE3 H 2.885 0.001 2 123 26 26 CYS H H 8.747 0.002 1 124 26 26 CYS HA H 5.162 0.000 1 125 26 26 CYS HB2 H 2.562 0.003 2 126 26 26 CYS HB3 H 3.335 0.004 2 127 27 27 MET H H 8.572 0.001 1 128 27 27 MET HA H 4.289 0.002 1 129 27 27 MET HB2 H 1.877 0.000 2 130 27 27 MET HB3 H 2.050 0.000 2 131 27 27 MET HG2 H 2.387 0.003 2 132 27 27 MET HG3 H 2.437 0.000 2 stop_ save_