data_4191 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; BmTX2 Toxin from Scorpion Buthus martensii Karsch ; _BMRB_accession_number 4191 _BMRB_flat_file_name bmr4191.str _Entry_type original _Submission_date 1998-08-25 _Accession_date 1998-08-25 _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 Blanc E. . . 2 Romi-Lebrun R. . . 3 Bornet O. . . 4 Nakajima T. . . 5 Darbon H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 218 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-11 update BMRB 'Updating non-standard residue' 2008-07-10 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2000-04-04 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of two new Toxins from the Venom of the Chinese Scorpion Buthus martensii Karsch Blockers of Potassium Channels ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98400946 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Blanc E. . . 2 Romi-Lebrun R. . . 3 Bornet O. . . 4 Nakajima T. . . 5 Darbon H. . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12412 _Page_last 12418 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_system_Bmtx2 _Saveframe_category molecular_system _Mol_system_name Bmtx2 _Abbreviation_common Bmtx2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Bmtx2 $Bmtx2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Bmtx2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ; Toxin Two from the Venom of the Chinese Scorpion Buthus martensii Karsch ; _Abbreviation_common bmtx2 _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; XFTNVSCSASSQCWPVCKKL FGTYRGKCMNSKCRCYS ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 PHE 3 THR 4 ASN 5 VAL 6 SER 7 CYS 8 SER 9 ALA 10 SER 11 SER 12 GLN 13 CYS 14 TRP 15 PRO 16 VAL 17 CYS 18 LYS 19 LYS 20 LEU 21 PHE 22 GLY 23 THR 24 TYR 25 ARG 26 GLY 27 LYS 28 CYS 29 MET 30 ASN 31 SER 32 LYS 33 CYS 34 ARG 35 CYS 36 TYR 37 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-14 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 2BMT "Scorpion Toxin Bmtx2 From Buthus Martensii Karsch, Nmr, 25 Structures" 54.55 37 100.00 100.00 3.10e-16 GB AAF63972 "neurotoxin TX2 [Mesobuthus martensii]" 54.55 58 100.00 100.00 9.49e-17 GB AAK73518 "potassium channel toxin Bmtx2 [Mesobuthus martensii]" 54.55 58 100.00 100.00 9.49e-17 GB AAQ13576 "potassium channel toxin precursor [Mesobuthus martensii]" 54.55 58 100.00 100.00 9.49e-17 GB AAX56614 "potassium channel toxin BmKTX2' [Mesobuthus martensii]" 54.55 58 100.00 100.00 9.49e-17 GB AEX92699 "putative potassium-channel inhibitor Kcug1a precursor [Mesobuthus martensii]" 54.55 58 97.22 100.00 2.49e-16 SP H2ER22 "RecName: Full=Potassium channel toxin alpha-KTx Kcug1a; Flags: Precursor [Mesobuthus martensii]" 54.55 58 97.22 100.00 2.49e-16 SP Q9NII5 "RecName: Full=Potassium channel toxin alpha-KTx 1.6; AltName: Full=BmTX2; AltName: Full=Neurotoxin TX2; Flags: Precursor" 54.55 58 100.00 100.00 9.49e-17 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 14 13:52:53 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ _Secretion $Bmtx2 . 34649 Eukaryota Metazoa Buthus martensi telson venom 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 $Bmtx2 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Bmtx2 2.0 mM . H2O 90 % . D2O 10 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_one save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_one save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3 . n/a temperature 300 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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_citation_label _Correction_value_citation_label DSS H 1 protons ppm 0.00 . direct . . . $entry_citation $entry_citation 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_chemical_shifts_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name Bmtx2 _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 PCA H H 7.23 . 1 2 . 1 PCA HA H 4.06 . 1 3 . 1 PCA HB2 H 2.22 . 2 4 . 1 PCA HB3 H 1.34 . 2 5 . 1 PCA HG2 H 1.86 . 2 6 . 1 PCA HG3 H 0.85 . 2 7 . 2 PHE H H 8.35 . 1 8 . 2 PHE HA H 4.56 . 1 9 . 2 PHE HB2 H 3.26 . 2 10 . 2 PHE HB3 H 2.96 . 2 11 . 2 PHE HD1 H 7.3 . 3 12 . 2 PHE HE1 H 7.3 . 3 13 . 3 THR H H 7.81 . 1 14 . 3 THR HA H 4.91 . 1 15 . 3 THR HB H 4.31 . 1 16 . 3 THR HG2 H 1.24 . 1 17 . 4 ASN H H 8.71 . 1 18 . 4 ASN HA H 5.00 . 1 19 . 4 ASN HB2 H 2.95 . 2 20 . 4 ASN HB3 H 2.76 . 2 21 . 4 ASN HD21 H 7.56 . 2 22 . 4 ASN HD22 H 6.88 . 2 23 . 5 VAL H H 8.20 . 1 24 . 5 VAL HA H 3.90 . 1 25 . 5 VAL HB H 1.80 . 1 26 . 5 VAL HG1 H 0.97 . 1 27 . 5 VAL HG2 H 0.97 . 1 28 . 6 SER H H 8.55 . 1 29 . 6 SER HA H 4.97 . 1 30 . 6 SER HB2 H 3.91 . 2 31 . 6 SER HB3 H 3.82 . 2 32 . 7 CYS H H 8.03 . 1 33 . 7 CYS HA H 4.78 . 1 34 . 7 CYS HB2 H 3.02 . 2 35 . 7 CYS HB3 H 2.89 . 2 36 . 8 SER H H 9.52 . 1 37 . 8 SER HA H 4.61 . 1 38 . 8 SER HB2 H 3.98 . 2 39 . 8 SER HB3 H 3.72 . 2 40 . 9 ALA H H 7.70 . 1 41 . 9 ALA HA H 4.71 . 1 42 . 9 ALA HB H 1.34 . 1 43 . 10 SER H H 9.26 . 1 44 . 10 SER HA H 3.86 . 1 45 . 10 SER HB2 H 4.10 . 1 46 . 10 SER HB3 H 4.10 . 1 47 . 11 SER H H 8.10 . 1 48 . 11 SER HA H 1.43 . 1 49 . 11 SER HB2 H 3.28 . 2 50 . 11 SER HB3 H 3.19 . 2 51 . 12 GLN H H 6.90 . 1 52 . 12 GLN HA H 3.99 . 1 53 . 12 GLN HB2 H 2.48 . 2 54 . 12 GLN HB3 H 2.06 . 2 55 . 12 GLN HG2 H 2.30 . 2 56 . 12 GLN HG3 H 2.19 . 2 57 . 12 GLN HE21 H 7.61 . 2 58 . 12 GLN HE22 H 6.84 . 2 59 . 13 CYS H H 7.73 . 1 60 . 13 CYS HA H 4.65 . 1 61 . 13 CYS HB2 H 2.90 . 2 62 . 13 CYS HB3 H 2.66 . 2 63 . 14 TRP H H 7.07 . 1 64 . 14 TRP HA H 4.78 . 1 65 . 14 TRP HB2 H 3.35 . 2 66 . 14 TRP HB3 H 2.87 . 2 67 . 14 TRP HD1 H 6.79 . 1 68 . 14 TRP HE3 H 7.61 . 1 69 . 14 TRP HE1 H 9.74 . 1 70 . 14 TRP HZ3 H 7.17 . 1 71 . 14 TRP HZ2 H 7.45 . 1 72 . 14 TRP HH2 H 7.23 . 1 73 . 15 PRO HA H 4.51 . 1 74 . 15 PRO HB2 H 2.48 . 2 75 . 15 PRO HB3 H 1.99 . 2 76 . 15 PRO HG2 H 2.14 . 2 77 . 15 PRO HG3 H 2.09 . 2 78 . 15 PRO HD2 H 3.93 . 2 79 . 15 PRO HD3 H 3.81 . 2 80 . 16 VAL H H 6.38 . 1 81 . 16 VAL HA H 3.73 . 1 82 . 16 VAL HB H 2.24 . 1 83 . 16 VAL HG1 H 1.17 . 2 84 . 16 VAL HG2 H 0.97 . 2 85 . 17 CYS H H 8.75 . 1 86 . 17 CYS HA H 4.58 . 1 87 . 17 CYS HB2 H 3.28 . 2 88 . 17 CYS HB3 H 3.08 . 2 89 . 18 LYS H H 8.06 . 1 90 . 18 LYS HA H 3.64 . 1 91 . 18 LYS HB2 H 1.92 . 2 92 . 18 LYS HB3 H 1.36 . 2 93 . 18 LYS HG2 H 1.21 . 2 94 . 18 LYS HG3 H 1.14 . 2 95 . 18 LYS HD2 H 1.31 . 2 96 . 18 LYS HD3 H 0.81 . 2 97 . 18 LYS HE2 H 2.81 . 1 98 . 18 LYS HE3 H 2.81 . 1 99 . 18 LYS HZ H 7.41 . 9 100 . 19 LYS H H 7.66 . 1 101 . 19 LYS HA H 3.98 . 1 102 . 19 LYS HB2 H 1.92 . 1 103 . 19 LYS HB3 H 1.92 . 1 104 . 19 LYS HG2 H 1.46 . 2 105 . 19 LYS HG3 H 1.37 . 2 106 . 19 LYS HD2 H 1.67 . 1 107 . 19 LYS HD3 H 1.67 . 1 108 . 19 LYS HE2 H 2.94 . 1 109 . 19 LYS HE3 H 2.94 . 1 110 . 19 LYS HZ H 7.55 . 9 111 . 20 LEU H H 8.19 . 1 112 . 20 LEU HA H 3.89 . 1 113 . 20 LEU HB2 H 1.25 . 2 114 . 20 LEU HB3 H 0.18 . 2 115 . 20 LEU HG H 1.61 . 1 116 . 20 LEU HD1 H 0.73 . 2 117 . 20 LEU HD2 H 0.65 . 2 118 . 21 PHE H H 8.13 . 1 119 . 21 PHE HA H 5.07 . 1 120 . 21 PHE HB2 H 3.59 . 2 121 . 21 PHE HB3 H 2.66 . 2 122 . 21 PHE HD1 H 7.3 . 3 123 . 21 PHE HE1 H 7.1 . 3 124 . 21 PHE HZ H 7.25 . 1 125 . 22 GLY H H 7.82 . 1 126 . 22 GLY HA2 H 4.26 . 2 127 . 22 GLY HA3 H 3.98 . 2 128 . 23 THR H H 7.16 . 1 129 . 23 THR HA H 4.79 . 1 130 . 23 THR HB H 4.07 . 1 131 . 23 THR HG2 H 1.10 . 1 132 . 24 TYR H H 8.43 . 1 133 . 24 TYR HA H 4.73 . 1 134 . 24 TYR HB2 H 3.08 . 2 135 . 24 TYR HB3 H 2.60 . 2 136 . 24 TYR HD1 H 7.0 . 3 137 . 24 TYR HE1 H 6.8 . 3 138 . 25 ARG H H 7.93 . 1 139 . 25 ARG HA H 4.12 . 1 140 . 25 ARG HB2 H 1.90 . 2 141 . 25 ARG HB3 H 1.73 . 2 142 . 25 ARG HG2 H 1.53 . 2 143 . 25 ARG HG3 H 1.41 . 2 144 . 25 ARG HD2 H 3.08 . 1 145 . 25 ARG HD3 H 3.08 . 1 146 . 25 ARG HE H 6.98 . 1 147 . 26 GLY H H 7.89 . 1 148 . 26 GLY HA2 H 4.85 . 2 149 . 26 GLY HA3 H 4.28 . 2 150 . 27 LYS H H 9.23 . 1 151 . 27 LYS HA H 4.80 . 1 152 . 27 LYS HB2 H 1.84 . 1 153 . 27 LYS HB3 H 1.84 . 1 154 . 27 LYS HG2 H 1.44 . 1 155 . 27 LYS HG3 H 1.44 . 1 156 . 27 LYS HD2 H 1.78 . 2 157 . 27 LYS HD3 H 1.74 . 2 158 . 27 LYS HE2 H 2.95 . 1 159 . 27 LYS HE3 H 2.95 . 1 160 . 27 LYS HZ H 7.52 . 9 161 . 28 CYS H H 8.64 . 1 162 . 28 CYS HA H 4.84 . 1 163 . 28 CYS HB2 H 2.77 . 2 164 . 28 CYS HB3 H 2.42 . 2 165 . 29 MET H H 8.92 . 1 166 . 29 MET HA H 4.79 . 1 167 . 29 MET HB2 H 1.80 . 1 168 . 29 MET HB3 H 1.80 . 1 169 . 29 MET HG2 H 2.44 . 2 170 . 29 MET HG3 H 2.11 . 2 171 . 30 ASN H H 9.47 . 1 172 . 30 ASN HA H 4.37 . 1 173 . 30 ASN HB2 H 3.01 . 2 174 . 30 ASN HB3 H 2.83 . 2 175 . 30 ASN HD21 H 7.62 . 2 176 . 30 ASN HD22 H 6.91 . 2 177 . 31 SER H H 8.56 . 1 178 . 31 SER HA H 4.12 . 1 179 . 31 SER HB2 H 4.27 . 2 180 . 31 SER HB3 H 4.21 . 2 181 . 32 LYS H H 7.75 . 1 182 . 32 LYS HA H 5.34 . 1 183 . 32 LYS HB3 H 1.77 . 1 184 . 32 LYS HB2 H 1.77 . 1 185 . 32 LYS HG2 H 1.48 . 2 186 . 32 LYS HG3 H 1.27 . 2 187 . 32 LYS HD2 H 1.48 . 1 188 . 32 LYS HD3 H 1.48 . 1 189 . 32 LYS HE2 H 2.99 . 1 190 . 32 LYS HE3 H 2.99 . 1 191 . 32 LYS HZ H 7.37 . 9 192 . 33 CYS H H 8.55 . 1 193 . 33 CYS HA H 5.02 . 1 194 . 33 CYS HB2 H 2.90 . 2 195 . 33 CYS HB3 H 2.55 . 2 196 . 34 ARG H H 9.47 . 1 197 . 34 ARG HA H 4.87 . 1 198 . 34 ARG HB2 H 1.74 . 2 199 . 34 ARG HB3 H 1.65 . 2 200 . 34 ARG HG2 H 1.21 . 2 201 . 34 ARG HG3 H 1.04 . 2 202 . 34 ARG HD2 H 2.68 . 1 203 . 34 ARG HD3 H 2.68 . 1 204 . 34 ARG HE H 6.82 . 1 205 . 35 CYS H H 8.62 . 1 206 . 35 CYS HA H 5.41 . 1 207 . 35 CYS HB2 H 3.05 . 2 208 . 35 CYS HB3 H 2.32 . 2 209 . 36 TYR H H 8.18 . 1 210 . 36 TYR HA H 4.79 . 1 211 . 36 TYR HB2 H 3.04 . 2 212 . 36 TYR HB3 H 2.52 . 2 213 . 36 TYR HD1 H 6.9 . 3 214 . 36 TYR HE1 H 6.5 . 3 215 . 37 SER H H 8.17 . 1 216 . 37 SER HA H 4.28 . 1 217 . 37 SER HB2 H 3.91 . 2 218 . 37 SER HB3 H 3.74 . 2 stop_ save_