data_19810 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of BmKTX-D19K ; _BMRB_accession_number 19810 _BMRB_flat_file_name bmr19810.str _Entry_type original _Submission_date 2014-02-21 _Accession_date 2014-02-21 _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 Hong Jing . . 2 Lin Donghai . . 3 Chen Zongyun . . 4 Wu Yingliang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 222 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-02-23 original BMRB . stop_ _Original_release_date 2015-02-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of BmKTX-D19K' _Citation_status 'in preparation' _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 Hong Jing . . 2 Lin Donghai . . 3 Chen Zongyun . . 4 Wu Yingliang . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BmKTX-D19K _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BmKTX-D19K $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3991.932 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; VGINVKCKHSGQCLKPCKKA GMRFGKCINGKCDCTPK ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 GLY 3 ILE 4 ASN 5 VAL 6 LYS 7 CYS 8 LYS 9 HIS 10 SER 11 GLY 12 GLN 13 CYS 14 LEU 15 LYS 16 PRO 17 CYS 18 LYS 19 LYS 20 ALA 21 GLY 22 MET 23 ARG 24 PHE 25 GLY 26 LYS 27 CYS 28 ILE 29 ASN 30 GLY 31 LYS 32 CYS 33 ASP 34 CYS 35 THR 36 PRO 37 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 BMRB 19813 entity 100.00 37 97.30 97.30 1.56e-15 PDB 1BKT "Bmktx Toxin From Scorpion Buthus Martensii Karsch, Nmr, 25 Structures" 100.00 38 97.30 97.30 1.58e-15 PDB 2MLA "Solution Structure Of Bmktx-d19k" 100.00 37 100.00 100.00 4.66e-16 PDB 2MLD "Solution Structure Of Bmktx-d19k/k6d" 100.00 37 97.30 97.30 1.56e-15 GB AAD47376 "KT neurotoxin precursor [Mesobuthus martensii]" 100.00 60 97.30 97.30 4.99e-16 GB AAF63970 "neurotoxin KTX precursor [Mesobuthus martensii]" 100.00 60 97.30 97.30 7.58e-16 SP C0HJQ6 "RecName: Full=Potassium channel toxin alpha-KTx 3.19; AltName: Full=Toxin MeKTx13-3" 100.00 37 97.30 97.30 1.56e-15 SP Q9NII7 "RecName: Full=Potassium channel toxin alpha-KTx 3.6; AltName: Full=BmKTX; AltName: Full=Kaliotoxin; Flags: Precursor" 100.00 60 97.30 97.30 7.58e-16 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 scorpion . . . . . 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 'recombinant technology' . Escherichia coli . pGEX-6p-1 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 $entity 2 mM 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'quality check' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M pH 4.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-1H COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BmKTX-D19K _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 VAL HA H 3.643 0.003 1 2 1 1 VAL HB H 1.990 0.004 1 3 1 1 VAL HG1 H 1.058 0.002 1 4 1 1 VAL HG2 H 0.902 0.002 1 5 2 2 GLY H H 9.115 0.004 1 6 2 2 GLY HA2 H 4.594 0.009 2 7 2 2 GLY HA3 H 3.796 0.002 2 8 3 3 ILE H H 8.105 0.006 1 9 3 3 ILE HA H 4.668 0.001 1 10 3 3 ILE HB H 1.933 0.001 1 11 3 3 ILE HG12 H 1.027 0.002 2 12 3 3 ILE HG13 H 0.991 0.001 2 13 3 3 ILE HG2 H 0.759 0.001 1 14 3 3 ILE HD1 H 0.599 0.001 1 15 4 4 ASN H H 8.843 0.001 1 16 4 4 ASN HA H 4.683 0.002 1 17 4 4 ASN HB2 H 2.955 0.003 2 18 4 4 ASN HB3 H 2.605 0.001 2 19 4 4 ASN HD21 H 7.618 0.003 2 20 4 4 ASN HD22 H 6.889 0.002 2 21 5 5 VAL H H 7.632 0.006 1 22 5 5 VAL HA H 4.122 0.003 1 23 5 5 VAL HB H 1.282 0.003 1 24 5 5 VAL HG1 H 0.903 0.001 1 25 5 5 VAL HG2 H 0.833 0.002 1 26 6 6 LYS H H 8.497 0.001 1 27 6 6 LYS HA H 4.771 0.009 1 28 6 6 LYS HB2 H 1.818 0.004 2 29 6 6 LYS HB3 H 1.684 0.001 2 30 6 6 LYS HG2 H 1.382 0.004 1 31 6 6 LYS HG3 H 1.382 0.004 1 32 6 6 LYS HD2 H 1.529 0.001 1 33 6 6 LYS HD3 H 1.529 0.001 1 34 6 6 LYS HE2 H 2.963 0.002 1 35 6 6 LYS HE3 H 2.963 0.002 1 36 7 7 CYS H H 8.063 0.008 1 37 7 7 CYS HA H 4.608 0.002 1 38 7 7 CYS HB2 H 2.957 0.002 2 39 7 7 CYS HB3 H 2.702 0.001 2 40 8 8 LYS H H 8.962 0.008 1 41 8 8 LYS HA H 4.332 0.003 1 42 8 8 LYS HB2 H 1.561 0.003 2 43 8 8 LYS HB3 H 1.513 0.004 2 44 8 8 LYS HG2 H 1.330 0.001 2 45 8 8 LYS HG3 H 1.247 0.004 2 46 8 8 LYS HD2 H 1.634 0.002 1 47 8 8 LYS HD3 H 1.634 0.002 1 48 8 8 LYS HE2 H 2.931 0.001 1 49 8 8 LYS HE3 H 2.931 0.001 1 50 9 9 HIS H H 8.069 0.007 1 51 9 9 HIS HA H 5.086 0.001 1 52 9 9 HIS HB2 H 3.529 0.002 2 53 9 9 HIS HB3 H 3.022 0.001 2 54 9 9 HIS HD1 H 8.444 0.001 1 55 9 9 HIS HE1 H 7.133 0.002 1 56 10 10 SER H H 9.947 0.006 1 57 10 10 SER HA H 4.790 0.002 1 58 10 10 SER HB2 H 4.118 0.001 2 59 10 10 SER HB3 H 3.961 0.002 2 60 11 11 GLY HA2 H 4.003 0.003 2 61 11 11 GLY HA3 H 3.893 0.004 2 62 12 12 GLN H H 7.448 0.002 1 63 12 12 GLN HA H 4.234 0.004 1 64 12 12 GLN HB2 H 2.369 0.004 2 65 12 12 GLN HB3 H 2.207 0.003 2 66 12 12 GLN HG2 H 2.502 0.001 1 67 12 12 GLN HG3 H 2.502 0.001 1 68 12 12 GLN HE21 H 7.797 0.001 2 69 12 12 GLN HE22 H 7.049 0.001 2 70 13 13 CYS H H 8.045 0.005 1 71 13 13 CYS HA H 4.707 0.001 1 72 13 13 CYS HB2 H 3.046 0.001 2 73 13 13 CYS HB3 H 2.592 0.001 2 74 14 14 LEU H H 7.068 0.005 1 75 14 14 LEU HA H 4.139 0.004 1 76 14 14 LEU HB2 H 1.808 0.003 2 77 14 14 LEU HB3 H 1.686 0.001 2 78 14 14 LEU HD1 H 1.010 0.001 1 79 14 14 LEU HD2 H 0.874 0.001 1 80 15 15 LYS H H 9.046 0.001 1 81 15 15 LYS HA H 4.206 0.001 1 82 15 15 LYS HB2 H 1.885 0.005 2 83 15 15 LYS HB3 H 1.855 0.002 2 84 15 15 LYS HG2 H 1.369 0.003 2 85 15 15 LYS HG3 H 1.544 0.001 2 86 15 15 LYS HD2 H 1.702 0.001 1 87 15 15 LYS HD3 H 1.702 0.001 1 88 15 15 LYS HE2 H 2.974 0.001 1 89 15 15 LYS HE3 H 2.974 0.001 1 90 16 16 PRO HA H 4.199 0.001 1 91 16 16 PRO HB2 H 1.668 0.001 1 92 16 16 PRO HB3 H 1.668 0.005 1 93 16 16 PRO HG2 H 2.287 0.003 2 94 16 16 PRO HG3 H 2.072 0.001 2 95 16 16 PRO HD2 H 3.623 0.004 2 96 16 16 PRO HD3 H 3.535 0.001 2 97 17 17 CYS H H 7.954 0.003 1 98 17 17 CYS HA H 4.412 0.001 1 99 17 17 CYS HB2 H 3.048 0.001 2 100 17 17 CYS HB3 H 2.295 0.005 2 101 18 18 LYS H H 7.828 0.001 1 102 18 18 LYS HA H 4.266 0.001 1 103 18 18 LYS HB2 H 1.931 0.005 2 104 18 18 LYS HB3 H 1.884 0.001 2 105 18 18 LYS HG2 H 1.537 0.004 2 106 18 18 LYS HG3 H 1.390 0.001 2 107 18 18 LYS HD2 H 1.655 0.004 1 108 18 18 LYS HD3 H 1.655 0.004 1 109 18 18 LYS HE2 H 2.946 0.001 1 110 18 18 LYS HE3 H 2.946 0.001 1 111 19 19 LYS H H 8.499 0.001 1 112 19 19 LYS HA H 4.021 0.002 1 113 19 19 LYS HB2 H 1.897 0.004 2 114 19 19 LYS HB3 H 1.828 0.003 2 115 19 19 LYS HG2 H 1.526 0.003 2 116 19 19 LYS HG3 H 1.444 0.003 2 117 19 19 LYS HD2 H 1.639 0.001 1 118 19 19 LYS HD3 H 1.639 0.001 1 119 19 19 LYS HE2 H 2.937 0.001 1 120 19 19 LYS HE3 H 2.937 0.001 1 121 20 20 ALA H H 7.339 0.003 1 122 20 20 ALA HA H 4.403 0.004 1 123 20 20 ALA HB H 1.477 0.001 1 124 21 21 GLY H H 7.925 0.001 1 125 21 21 GLY HA2 H 4.125 0.005 2 126 21 21 GLY HA3 H 3.813 0.011 2 127 22 22 MET H H 8.058 0.007 1 128 22 22 MET HA H 4.525 0.002 1 129 22 22 MET HB2 H 2.066 0.001 2 130 22 22 MET HB3 H 1.678 0.004 2 131 22 22 MET HG2 H 2.436 0.002 2 132 22 22 MET HG3 H 2.240 0.003 2 133 23 23 ARG H H 8.488 0.003 1 134 23 23 ARG HA H 4.432 0.001 1 135 23 23 ARG HB2 H 1.281 0.002 2 136 23 23 ARG HB3 H 1.214 0.002 2 137 23 23 ARG HG2 H 1.139 0.006 2 138 23 23 ARG HG3 H 0.973 0.002 2 139 23 23 ARG HD2 H 2.788 0.001 2 140 23 23 ARG HD3 H 2.738 0.001 2 141 23 23 ARG HH21 H 6.810 0.001 1 142 23 23 ARG HH22 H 6.810 0.001 1 143 24 24 PHE H H 8.165 0.002 1 144 24 24 PHE HA H 4.326 0.003 1 145 24 24 PHE HB2 H 3.270 0.001 2 146 24 24 PHE HB3 H 3.154 0.001 2 147 24 24 PHE HE1 H 7.156 0.006 3 148 24 24 PHE HE2 H 7.314 0.003 3 149 25 25 GLY H H 8.050 0.001 1 150 25 25 GLY HA2 H 3.901 0.003 1 151 26 26 LYS H H 8.989 0.002 1 152 26 26 LYS HA H 4.590 0.001 1 153 26 26 LYS HB2 H 1.722 0.001 1 154 26 26 LYS HB3 H 1.722 0.001 1 155 26 26 LYS HG2 H 1.376 0.004 2 156 26 26 LYS HG3 H 1.344 0.005 2 157 26 26 LYS HD2 H 1.664 0.001 1 158 26 26 LYS HD3 H 1.664 0.001 1 159 26 26 LYS HE2 H 2.918 0.002 1 160 26 26 LYS HE3 H 2.918 0.002 1 161 27 27 CYS H H 8.765 0.005 1 162 27 27 CYS HA H 4.760 0.002 1 163 27 27 CYS HB2 H 2.856 0.006 2 164 27 27 CYS HB3 H 2.243 0.001 2 165 28 28 ILE H H 8.835 0.007 1 166 28 28 ILE HA H 4.305 0.003 1 167 28 28 ILE HB H 1.742 0.003 1 168 28 28 ILE HG12 H 1.387 0.002 2 169 28 28 ILE HG13 H 0.972 0.003 2 170 28 28 ILE HG2 H 0.824 0.002 1 171 28 28 ILE HD1 H 0.757 0.002 1 172 29 29 ASN H H 9.418 0.002 1 173 29 29 ASN HA H 4.313 0.001 1 174 29 29 ASN HB2 H 3.036 0.001 2 175 29 29 ASN HB3 H 2.737 0.003 2 176 29 29 ASN HD21 H 7.641 0.003 2 177 29 29 ASN HD22 H 6.897 0.002 2 178 30 30 GLY H H 8.207 0.001 1 179 30 30 GLY HA2 H 4.030 0.001 1 180 31 31 LYS H H 7.713 0.006 1 181 31 31 LYS HA H 5.285 0.001 1 182 31 31 LYS HB2 H 1.933 0.004 2 183 31 31 LYS HB3 H 1.730 0.004 2 184 31 31 LYS HG2 H 1.524 0.002 2 185 31 31 LYS HG3 H 1.367 0.001 2 186 31 31 LYS HD2 H 1.661 0.002 1 187 31 31 LYS HD3 H 1.661 0.002 1 188 31 31 LYS HE2 H 2.994 0.001 2 189 31 31 LYS HE3 H 2.940 0.001 2 190 32 32 CYS H H 8.299 0.003 1 191 32 32 CYS HA H 4.921 0.001 1 192 32 32 CYS HB2 H 2.612 0.002 2 193 32 32 CYS HB3 H 2.437 0.003 2 194 33 33 ASP H H 9.461 0.006 1 195 33 33 ASP HA H 5.101 0.001 1 196 33 33 ASP HB2 H 2.640 0.001 2 197 33 33 ASP HB3 H 2.359 0.001 2 198 34 34 CYS H H 9.020 0.008 1 199 34 34 CYS HA H 5.199 0.001 1 200 34 34 CYS HB2 H 2.972 0.001 2 201 34 34 CYS HB3 H 2.701 0.002 2 202 35 35 THR H H 8.687 0.005 1 203 35 35 THR HA H 4.893 0.003 1 204 35 35 THR HB H 3.846 0.001 1 205 35 35 THR HG2 H 1.392 0.001 1 206 36 36 PRO HA H 4.320 0.003 1 207 36 36 PRO HB2 H 2.306 0.004 2 208 36 36 PRO HB3 H 2.073 0.003 2 209 36 36 PRO HG2 H 1.986 0.001 2 210 36 36 PRO HG3 H 1.942 0.005 2 211 36 36 PRO HD2 H 3.966 0.004 2 212 36 36 PRO HD3 H 3.834 0.005 2 213 37 37 LYS H H 8.287 0.002 1 214 37 37 LYS HA H 3.812 0.001 1 215 37 37 LYS HB2 H 1.710 0.001 2 216 37 37 LYS HB3 H 1.678 0.004 2 217 37 37 LYS HG2 H 1.309 0.001 2 218 37 37 LYS HG3 H 1.270 0.003 2 219 37 37 LYS HD2 H 1.574 0.005 1 220 37 37 LYS HD3 H 1.574 0.005 1 221 37 37 LYS HE2 H 2.859 0.003 1 222 37 37 LYS HE3 H 2.859 0.003 1 stop_ save_