data_15299 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AgTx2-MTX Toxin ; _BMRB_accession_number 15299 _BMRB_flat_file_name bmr15299.str _Entry_type original _Submission_date 2007-06-11 _Accession_date 2007-06-11 _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 Pimentel Cyril . . 2 M'Barek Sarrah . . 3 Visan Violetta . . 4 Grissmer Stephan . . 5 Sampieri Francois . . 6 Sabatier Jean-Marc . . 7 Darbon Herve . . 8 Fajloun Ziad . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 189 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-28 original author . stop_ _Original_release_date 2008-07-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical synthesis and 1H-NMR 3D structure determination of AgTx2-MTX chimera, a new potential blocker for Kv1.2 channel, derived from MTX and AgTx2 scorpion toxins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18042681 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pimentel Cyril . . 2 M'Barek Sarrah . . 3 Visan Violetta . . 4 Grissmer Stephan . . 5 Sampieri Francois . . 6 Sabatier Jean-Marc . . 7 Darbon Herve . . 8 Fajloun Ziad . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 17 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 118 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AgTx2-MTX toxin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AgTx2-MTX $AgTx2-MTX 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_AgTx2-MTX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AgTx2-MTX _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 39 _Mol_residue_sequence ; GVPINVSCTGSKDCYAPCRK QTGCPNAKCINKSCKCYGC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 VAL 3 PRO 4 ILE 5 ASN 6 VAL 7 SER 8 CYS 9 THR 10 GLY 11 SER 12 LYS 13 ASP 14 CYS 15 TYR 16 ALA 17 PRO 18 CYS 19 ARG 20 LYS 21 GLN 22 THR 23 GLY 24 CYS 25 PRO 26 ASN 27 ALA 28 LYS 29 CYS 30 ILE 31 ASN 32 LYS 33 SER 34 CYS 35 LYS 36 CYS 37 TYR 38 GLY 39 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 1TXM "Scorpion Toxin (Maurotoxin) From Scorpio Maurus, Nmr, 35 Structures" 87.18 35 100.00 100.00 1.73e-13 PDB 2Z3S "Nmr Structure Of Agtx2-Mtx" 100.00 39 100.00 100.00 2.16e-17 SP P80719 "RecName: Full=Potassium channel toxin alpha-KTx 6.2; AltName: Full=Maurotoxin; Short=MTX" 87.18 34 100.00 100.00 1.71e-13 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AgTx2-MTX . . . . . . 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 $AgTx2-MTX 'chemical synthesis' . . . . . 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 $AgTx2-MTX 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 . M pH 3 . pH 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 _Indirect_shift_ratio water H 1 protons ppm 4.7 internal direct . . . 1.0 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY $ARIA stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name AgTx2-MTX _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 2 2 VAL H H 8.423 0.001 1 2 2 2 VAL HA H 4.460 0.001 1 3 2 2 VAL HB H 2.011 0.001 1 4 2 2 VAL HG1 H 0.868 0.001 1 5 2 2 VAL HG2 H 0.868 0.001 1 6 3 3 PRO HA H 4.448 0.004 1 7 3 3 PRO HB2 H 2.204 0.001 1 8 3 3 PRO HB3 H 1.838 0.001 1 9 3 3 PRO HG2 H 2.025 0.001 1 10 3 3 PRO HG3 H 1.937 0.001 1 11 3 3 PRO HD2 H 3.828 0.001 1 12 3 3 PRO HD3 H 3.661 0.004 1 13 4 4 ILE H H 8.062 0.001 1 14 4 4 ILE HA H 4.179 0.001 1 15 4 4 ILE HB H 1.761 0.002 1 16 4 4 ILE HG2 H 0.829 0.001 1 17 4 4 ILE HG12 H 1.097 0.001 1 18 4 4 ILE HG13 H 1.097 0.001 1 19 4 4 ILE HD1 H 0.756 0.003 1 20 5 5 ASN H H 8.479 0.001 1 21 5 5 ASN HA H 4.745 0.001 1 22 5 5 ASN HB2 H 2.615 0.001 1 23 5 5 ASN HB3 H 2.729 0.001 1 24 6 6 VAL H H 8.350 0.001 1 25 6 6 VAL HA H 4.094 0.001 1 26 6 6 VAL HB H 1.694 0.001 1 27 6 6 VAL HG1 H 0.835 0.002 1 28 6 6 VAL HG2 H 0.905 0.001 1 29 7 7 SER H H 8.375 0.001 1 30 7 7 SER HA H 4.885 0.001 1 31 7 7 SER HB2 H 3.851 0.001 1 32 7 7 SER HB3 H 3.851 0.001 1 33 8 8 CYS H H 7.827 0.001 1 34 8 8 CYS HA H 4.843 0.001 1 35 8 8 CYS HB2 H 2.918 0.001 1 36 8 8 CYS HB3 H 3.258 0.002 1 37 9 9 THR H H 9.165 0.003 1 38 9 9 THR HA H 4.373 0.001 1 39 9 9 THR HB H 4.184 0.001 1 40 9 9 THR HG2 H 1.139 0.002 1 41 10 10 GLY H H 7.827 0.001 1 42 10 10 GLY HA2 H 3.909 0.002 1 43 10 10 GLY HA3 H 4.396 0.001 1 44 11 11 SER H H 9.007 0.001 1 45 11 11 SER HA H 3.645 0.001 1 46 11 11 SER HB2 H 3.867 0.001 1 47 11 11 SER HB3 H 3.867 0.001 1 48 12 12 LYS H H 8.408 0.001 1 49 12 12 LYS HA H 2.900 0.001 1 50 13 13 ASP H H 7.299 0.001 1 51 13 13 ASP HA H 4.290 0.002 1 52 13 13 ASP HB2 H 2.762 0.001 1 53 13 13 ASP HB3 H 2.851 0.001 1 54 14 14 CYS H H 7.741 0.001 1 55 14 14 CYS HA H 4.545 0.002 1 56 14 14 CYS HB2 H 2.643 0.001 1 57 14 14 CYS HB3 H 2.970 0.003 1 58 15 15 TYR H H 6.902 0.001 1 59 15 15 TYR HA H 4.907 0.001 1 60 15 15 TYR HB2 H 3.014 0.001 1 61 15 15 TYR HB3 H 3.170 0.003 1 62 16 16 ALA H H 9.048 0.001 1 63 16 16 ALA HA H 4.357 0.006 1 64 16 16 ALA HB H 1.454 0.001 1 65 17 17 PRO HA H 4.327 0.002 1 66 17 17 PRO HB2 H 2.318 0.001 1 67 17 17 PRO HB3 H 2.240 0.001 1 68 17 17 PRO HG2 H 2.108 0.001 1 69 17 17 PRO HG3 H 1.776 0.001 1 70 17 17 PRO HD2 H 3.636 0.001 1 71 17 17 PRO HD3 H 3.636 0.001 1 72 18 18 CYS H H 8.232 0.001 1 73 18 18 CYS HA H 4.656 0.001 1 74 18 18 CYS HB2 H 3.004 0.001 1 75 18 18 CYS HB3 H 3.433 0.001 1 76 19 19 ARG H H 8.765 0.001 1 77 19 19 ARG HA H 3.547 0.001 1 78 19 19 ARG HB2 H 1.534 0.001 1 79 19 19 ARG HB3 H 1.876 0.001 1 80 19 19 ARG HG2 H 1.191 0.004 1 81 19 19 ARG HG3 H 1.352 0.001 1 82 19 19 ARG HD2 H 3.094 0.001 1 83 19 19 ARG HD3 H 3.094 0.001 1 84 19 19 ARG HE H 7.285 0.001 1 85 20 20 LYS H H 7.950 0.001 1 86 20 20 LYS HA H 3.963 0.001 1 87 20 20 LYS HB2 H 1.861 0.001 1 88 20 20 LYS HB3 H 1.953 0.001 1 89 20 20 LYS HG2 H 1.474 0.001 1 90 20 20 LYS HG3 H 1.420 0.001 1 91 20 20 LYS HD2 H 1.640 0.001 1 92 20 20 LYS HD3 H 1.640 0.001 1 93 20 20 LYS HE2 H 2.932 0.001 1 94 20 20 LYS HE3 H 2.932 0.001 1 95 20 20 LYS HZ H 7.497 0.001 1 96 21 21 GLN H H 7.825 0.001 1 97 21 21 GLN HA H 4.153 0.001 1 98 21 21 GLN HB2 H 2.174 0.001 1 99 21 21 GLN HB3 H 2.174 0.001 1 100 21 21 GLN HG2 H 2.294 0.001 1 101 21 21 GLN HG3 H 2.470 0.002 1 102 22 22 THR H H 8.336 0.001 1 103 22 22 THR HA H 4.764 0.001 1 104 22 22 THR HB H 4.436 0.001 1 105 22 22 THR HG2 H 1.190 0.004 1 106 23 23 GLY H H 8.165 0.001 1 107 23 23 GLY HA2 H 3.727 0.001 1 108 23 23 GLY HA3 H 3.543 0.001 1 109 24 24 CYS H H 8.251 0.001 1 110 24 24 CYS HA H 5.025 0.001 1 111 24 24 CYS HB2 H 2.117 0.004 1 112 24 24 CYS HB3 H 3.657 0.001 1 113 25 25 PRO HA H 3.402 1.323 1 114 25 25 PRO HB2 H 2.051 0.919 1 115 25 25 PRO HB3 H 2.051 0.919 1 116 25 25 PRO HG2 H 2.517 1.134 1 117 25 25 PRO HG3 H 2.517 1.134 1 118 25 25 PRO HD2 H 3.725 0.001 1 119 25 25 PRO HD3 H 3.303 0.001 1 120 26 26 ASN H H 7.126 0.001 1 121 26 26 ASN HA H 4.282 0.001 1 122 26 26 ASN HB2 H 2.710 0.001 1 123 26 26 ASN HB3 H 2.784 0.001 1 124 26 26 ASN HD21 H 7.624 0.001 1 125 26 26 ASN HD22 H 6.889 0.001 1 126 27 27 ALA H H 8.147 0.001 1 127 27 27 ALA HA H 5.331 0.001 1 128 27 27 ALA HB H 1.413 0.005 1 129 28 28 LYS H H 8.344 0.001 1 130 28 28 LYS HA H 4.619 0.001 1 131 29 29 CYS H H 8.331 0.001 1 132 29 29 CYS HA H 4.813 0.001 1 133 29 29 CYS HB2 H 2.342 0.150 1 134 29 29 CYS HB3 H 2.737 0.006 1 135 30 30 ILE H H 8.728 0.001 1 136 30 30 ILE HA H 4.255 0.001 1 137 30 30 ILE HB H 1.661 0.001 1 138 30 30 ILE HG2 H 0.818 0.003 1 139 30 30 ILE HG12 H 0.943 0.001 1 140 30 30 ILE HG13 H 0.943 0.001 1 141 30 30 ILE HD1 H 1.357 0.001 1 142 31 31 ASN H H 9.385 0.001 1 143 31 31 ASN HA H 4.277 0.001 1 144 31 31 ASN HB2 H 2.689 0.001 1 145 31 31 ASN HB3 H 2.999 0.001 1 146 32 32 LYS H H 8.403 0.001 1 147 32 32 LYS HA H 3.891 0.001 1 148 32 32 LYS HB2 H 2.104 0.001 1 149 32 32 LYS HB3 H 2.207 0.003 1 150 32 32 LYS HG2 H 1.265 0.002 1 151 32 32 LYS HG3 H 1.354 0.002 1 152 32 32 LYS HD2 H 1.606 0.001 1 153 32 32 LYS HD3 H 1.679 0.001 1 154 32 32 LYS HE2 H 2.900 0.001 1 155 32 32 LYS HE3 H 2.900 0.001 1 156 32 32 LYS HZ H 7.440 0.001 1 157 33 33 SER H H 7.750 0.002 1 158 33 33 SER HA H 5.190 0.002 1 159 33 33 SER HB2 H 3.633 0.002 1 160 33 33 SER HB3 H 3.727 0.001 1 161 34 34 CYS H H 8.703 0.002 1 162 34 34 CYS HA H 4.653 0.001 1 163 34 34 CYS HB2 H 2.468 0.002 1 164 34 34 CYS HB3 H 2.766 0.003 1 165 35 35 LYS H H 9.045 0.001 1 166 35 35 LYS HA H 4.491 0.001 1 167 35 35 LYS HB2 H 1.706 0.001 1 168 35 35 LYS HB3 H 1.619 0.001 1 169 35 35 LYS HG2 H 1.051 0.001 1 170 35 35 LYS HG3 H 0.940 0.001 1 171 35 35 LYS HD2 H 1.495 0.001 1 172 35 35 LYS HD3 H 1.495 0.001 1 173 35 35 LYS HE2 H 2.800 0.001 1 174 35 35 LYS HE3 H 2.703 0.001 1 175 36 36 CYS H H 8.695 0.001 1 176 36 36 CYS HA H 4.972 0.001 1 177 36 36 CYS HB2 H 2.543 0.001 1 178 36 36 CYS HB3 H 3.641 0.003 1 179 37 37 TYR H H 8.197 0.001 1 180 37 37 TYR HA H 4.438 0.001 1 181 37 37 TYR HB2 H 2.488 0.246 1 182 37 37 TYR HB3 H 3.185 0.001 1 183 38 38 GLY H H 9.434 0.001 1 184 38 38 GLY HA2 H 3.809 0.001 1 185 38 38 GLY HA3 H 4.221 0.001 1 186 39 39 CYS H H 8.762 0.001 1 187 39 39 CYS HA H 4.481 0.001 1 188 39 39 CYS HB2 H 2.802 0.001 1 189 39 39 CYS HB3 H 3.160 0.001 1 stop_ save_