data_16960 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of GxTX-1E ; _BMRB_accession_number 16960 _BMRB_flat_file_name bmr16960.str _Entry_type new _Submission_date 2010-05-27 _Accession_date 2010-05-27 _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 Lee Seungkyu . . 2 Jung 'Hyun Ho' . . 3 Lee 'Ju Yeon' . . 4 Lee 'Chul Won' . . 5 Kim 'Jae Il' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 188 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-26 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of GxTX-1E, a high-affinity tarantula toxin interacting with voltage sensors in Kv2.1 potassium channels .' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20509680 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Seungkyu . . 2 Milescu Mirela . . 3 Jung 'Hyun Ho' . . 4 Lee 'Ju Yeon' . . 5 Bae 'Chan Hyung' . . 6 Lee 'Chul Won' . . 7 Kim 'Ha Hyung' . . 8 Swartz Kenton J. . 9 Kim 'Jae Il' . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 49 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 5134 _Page_last 5142 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name 'Solution structure of GxTX-1E' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GxTX-1E $GxTX-1E stop_ _System_molecular_weight 3948.66 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GxTX-1E _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GxTX-1E _Molecular_mass 3948.66 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; EGECGGFWWKCGSGKPACCP KYVCSPKWGLCNFPMP ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLY 3 GLU 4 CYS 5 GLY 6 GLY 7 PHE 8 TRP 9 TRP 10 LYS 11 CYS 12 GLY 13 SER 14 GLY 15 LYS 16 PRO 17 ALA 18 CYS 19 CYS 20 PRO 21 LYS 22 TYR 23 VAL 24 CYS 25 SER 26 PRO 27 LYS 28 TRP 29 GLY 30 LEU 31 CYS 32 ASN 33 PHE 34 PRO 35 MET 36 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2WH9 "Solution Structure Of Gxtx-1e" 100.00 36 100.00 100.00 8.82e-16 GB ABY71685 "cystine knot toxin [Chilobrachys guangxiensis]" 100.00 63 97.22 100.00 1.04e-16 GB ABY71686 "cystine knot toxin [Chilobrachys guangxiensis]" 100.00 63 97.22 100.00 9.77e-17 SP B1P1D5 "RecName: Full=Kappa-theraphotoxin-Cg3a; Short=Kappa-TRTX-Cg3a; AltName: Full=Jingzhaotoxin-4; Short=JZTX-4; Flags: Precursor" 100.00 63 97.22 100.00 1.04e-16 SP B1P1D6 "RecName: Full=Kappa-theraphotoxin-Cg3a; Short=Kappa-TRTX-Cg3a; AltName: Full=Jingzhaotoxin-4.2; Short=JZTX-4.2; Flags: Precurso" 100.00 63 97.22 100.00 9.77e-17 SP P84835 "RecName: Full=Kappa-theraphotoxin-Pg1a; Short=Kappa-TRTX-Pg1a; AltName: Full=Guangxitoxin-1E; Short=GxTx1E" 100.00 36 100.00 100.00 8.82e-16 SP P84836 "RecName: Full=Kappa-theraphotoxin-Pg1b; Short=Kappa-TRTX-Pg1b; AltName: Full=Guangxitoxin-1D; Short=GxTX-1D" 100.00 36 97.22 100.00 1.83e-15 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide GxTX-1E 4 CYS SG GxTX-1E 19 CYS SG single disulfide GxTX-1E 11 CYS SG GxTX-1E 24 CYS SG single disulfide GxTX-1E 18 CYS SG GxTX-1E 31 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name GxTX-1E 18 CYS HG GxTX-1E 31 CYS HG GxTX-1E 4 CYS HG GxTX-1E 19 CYS HG GxTX-1E 11 CYS HG GxTX-1E 24 CYS HG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GxTX-1E spiders 278060 Eukaryota Metazoa Plesiophrictus guangxiensis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $GxTX-1E 'chemical synthesis' . . . . n/a . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'GxTX-1E 10 mmol/l' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GxTX-1E 10 mM 'natural abundance' H2O 90 mM 'natural abundance' D2O 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS1.2 _Saveframe_category software _Name CNS1.2 _Version any loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version any loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 0 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'pH [3.5], temp [310],' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.500 . pH temperature 310.000 . 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 TSP H 1 'methyl protons' ppm 0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY 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 GxTX-1E _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 3 3 GLU H H 8.812 0.000 1 2 3 3 GLU HA H 4.730 0.000 1 3 3 3 GLU HB2 H 2.319 0.000 1 4 3 3 GLU HB3 H 2.237 0.000 1 5 3 3 GLU HG2 H 2.703 0.000 2 6 4 4 CYS H H 8.269 0.001 1 7 4 4 CYS HA H 5.053 0.000 1 8 4 4 CYS HB2 H 3.310 0.001 1 9 4 4 CYS HB3 H 3.183 0.000 1 10 5 5 GLY H H 9.250 0.000 1 11 5 5 GLY HA2 H 4.176 0.001 1 12 5 5 GLY HA3 H 3.715 0.004 1 13 6 6 GLY H H 8.551 0.000 1 14 6 6 GLY HA2 H 4.042 0.000 1 15 6 6 GLY HA3 H 3.069 0.000 1 16 7 7 PHE H H 7.961 0.001 1 17 7 7 PHE HA H 3.182 0.000 1 18 7 7 PHE HB2 H 2.977 0.000 1 19 7 7 PHE HB3 H 2.920 0.000 1 20 7 7 PHE HD1 H 6.989 0.002 3 21 7 7 PHE HE1 H 7.240 0.001 3 22 7 7 PHE HZ H 7.162 0.003 1 23 8 8 TRP H H 9.150 0.004 1 24 8 8 TRP HA H 3.864 0.000 1 25 8 8 TRP HB2 H 3.683 0.000 1 26 8 8 TRP HB3 H 2.849 0.000 1 27 8 8 TRP HD1 H 6.806 0.000 1 28 8 8 TRP HE1 H 9.533 0.004 1 29 8 8 TRP HH2 H 7.068 0.000 1 30 8 8 TRP HZ2 H 7.253 0.001 1 31 9 9 TRP H H 8.341 0.002 1 32 9 9 TRP HA H 4.721 0.000 1 33 9 9 TRP HB2 H 3.225 0.000 1 34 9 9 TRP HB3 H 3.443 0.000 1 35 9 9 TRP HD1 H 7.405 0.000 1 36 9 9 TRP HE1 H 10.399 0.000 1 37 9 9 TRP HH2 H 7.494 0.000 1 38 9 9 TRP HZ2 H 7.783 0.001 1 39 10 10 LYS H H 8.271 0.001 1 40 10 10 LYS HA H 4.901 0.001 1 41 10 10 LYS HB2 H 1.834 0.000 1 42 10 10 LYS HB3 H 1.946 0.000 1 43 10 10 LYS HD2 H 1.716 0.000 2 44 10 10 LYS HE2 H 3.150 0.003 2 45 10 10 LYS HG2 H 1.608 0.004 2 46 10 10 LYS HZ H 7.681 0.000 1 47 11 11 CYS H H 8.586 0.000 1 48 11 11 CYS HA H 4.935 0.001 1 49 11 11 CYS HB2 H 3.422 0.048 1 50 11 11 CYS HB3 H 3.488 0.000 1 51 12 12 GLY H H 9.058 0.000 1 52 12 12 GLY HA2 H 4.731 0.000 1 53 12 12 GLY HA3 H 3.921 0.000 1 54 13 13 SER H H 8.667 0.000 1 55 13 13 SER HA H 4.192 0.000 1 56 13 13 SER HB2 H 1.445 0.000 2 57 14 14 GLY H H 9.363 0.000 1 58 14 14 GLY HA2 H 4.352 0.000 1 59 14 14 GLY HA3 H 3.962 0.000 1 60 15 15 LYS H H 8.138 0.000 1 61 15 15 LYS HA H 5.070 0.001 1 62 15 15 LYS HB2 H 2.062 0.001 1 63 15 15 LYS HB3 H 1.872 0.002 1 64 15 15 LYS HD2 H 1.660 0.000 1 65 15 15 LYS HD3 H 1.471 0.000 1 66 15 15 LYS HE2 H 3.061 0.001 2 67 15 15 LYS HG2 H 1.420 0.000 1 68 15 15 LYS HG3 H 1.316 0.001 1 69 15 15 LYS HZ H 7.781 0.000 1 70 16 16 PRO HA H 4.621 0.000 1 71 16 16 PRO HB2 H 2.519 0.000 1 72 16 16 PRO HB3 H 1.983 0.000 1 73 16 16 PRO HD2 H 4.089 0.000 1 74 16 16 PRO HD3 H 3.850 0.003 1 75 16 16 PRO HG2 H 2.364 0.000 1 76 16 16 PRO HG3 H 2.180 0.000 1 77 17 17 ALA H H 8.874 0.001 1 78 17 17 ALA HA H 4.490 0.000 1 79 17 17 ALA HB H 1.667 0.000 1 80 18 18 CYS H H 9.175 0.001 1 81 18 18 CYS HA H 4.860 0.002 1 82 18 18 CYS HB2 H 2.770 0.003 1 83 18 18 CYS HB3 H 3.304 0.002 1 84 19 19 CYS H H 10.639 0.000 1 85 19 19 CYS HA H 4.974 0.001 1 86 19 19 CYS HB2 H 3.681 0.003 1 87 19 19 CYS HB3 H 2.615 0.004 1 88 20 20 PRO HA H 4.538 0.001 1 89 20 20 PRO HB2 H 2.570 0.000 1 90 20 20 PRO HB3 H 2.062 0.000 1 91 20 20 PRO HD2 H 4.088 0.001 1 92 20 20 PRO HD3 H 3.854 0.002 1 93 20 20 PRO HG2 H 2.237 0.001 2 94 21 21 LYS H H 7.652 0.001 1 95 21 21 LYS HA H 4.116 0.000 1 96 21 21 LYS HB2 H 1.430 0.003 2 97 21 21 LYS HD2 H 1.226 0.001 1 98 21 21 LYS HE2 H 3.070 0.004 1 99 21 21 LYS HG2 H 1.114 0.002 1 100 21 21 LYS HZ H 3.070 0.000 1 101 22 22 TYR H H 8.432 0.000 1 102 22 22 TYR HA H 5.335 0.003 1 103 22 22 TYR HB2 H 2.858 0.000 1 104 22 22 TYR HB3 H 3.366 0.001 1 105 22 22 TYR HD1 H 6.808 0.000 3 106 22 22 TYR HE1 H 6.513 0.000 3 107 23 23 VAL H H 9.560 0.001 1 108 23 23 VAL HA H 4.769 0.001 1 109 23 23 VAL HB H 2.277 0.002 1 110 23 23 VAL HG1 H 1.142 0.000 1 111 23 23 VAL HG2 H 1.050 0.000 1 112 24 24 CYS H H 9.182 0.001 1 113 24 24 CYS HA H 5.067 0.001 1 114 24 24 CYS HB2 H 3.120 0.001 1 115 24 24 CYS HB3 H 3.372 0.002 1 116 25 25 SER H H 8.745 0.000 1 117 25 25 SER HA H 4.796 0.000 1 118 25 25 SER HB2 H 4.563 0.000 1 119 25 25 SER HB3 H 1.661 0.000 1 120 26 26 PRO HA H 4.486 0.001 1 121 26 26 PRO HB2 H 2.533 0.000 1 122 26 26 PRO HB3 H 2.132 0.000 1 123 26 26 PRO HD2 H 4.337 0.000 1 124 26 26 PRO HD3 H 4.077 0.000 1 125 26 26 PRO HG2 H 2.287 0.000 1 126 26 26 PRO HG3 H 2.231 0.000 1 127 27 27 LYS H H 8.539 0.000 1 128 27 27 LYS HA H 3.951 0.001 1 129 27 27 LYS HB2 H 1.785 0.001 1 130 27 27 LYS HB3 H 1.453 0.000 1 131 27 27 LYS HD2 H 1.532 0.000 2 132 27 27 LYS HE2 H 2.875 0.001 1 133 27 27 LYS HE3 H 2.778 0.000 1 134 27 27 LYS HG2 H 1.026 0.000 1 135 27 27 LYS HG3 H 0.791 0.001 1 136 27 27 LYS HZ H 7.606 0.000 1 137 28 28 TRP H H 7.660 0.002 1 138 28 28 TRP HA H 4.960 0.000 1 139 28 28 TRP HB2 H 2.957 0.001 1 140 28 28 TRP HB3 H 3.377 0.001 1 141 28 28 TRP HD1 H 7.343 0.000 1 142 28 28 TRP HE1 H 10.393 0.000 1 143 28 28 TRP HH2 H 7.484 0.000 1 144 28 28 TRP HZ2 H 7.705 0.000 1 145 29 29 GLY H H 8.544 0.000 1 146 29 29 GLY HA2 H 3.948 0.000 1 147 29 29 GLY HA3 H 4.038 0.000 1 148 30 30 LEU H H 6.843 0.001 1 149 30 30 LEU HA H 5.326 0.000 1 150 30 30 LEU HB2 H 0.877 0.000 1 151 30 30 LEU HB3 H 1.067 0.000 1 152 30 30 LEU HD1 H 0.008 0.000 1 153 30 30 LEU HD2 H 0.496 0.000 1 154 30 30 LEU HG H 1.378 0.000 1 155 31 31 CYS H H 9.081 0.000 1 156 31 31 CYS HA H 5.301 0.000 1 157 31 31 CYS HB2 H 3.456 0.001 1 158 31 31 CYS HB3 H 2.591 0.003 1 159 32 32 ASN H H 9.704 0.000 1 160 32 32 ASN HA H 5.340 0.000 1 161 32 32 ASN HB2 H 3.241 0.001 1 162 32 32 ASN HB3 H 2.859 0.001 1 163 32 32 ASN HD21 H 7.179 0.000 1 164 32 32 ASN HD22 H 7.502 0.000 1 165 33 33 PHE H H 9.075 0.000 1 166 33 33 PHE HA H 5.289 0.002 1 167 33 33 PHE HB2 H 3.623 0.000 1 168 33 33 PHE HB3 H 3.062 0.001 1 169 33 33 PHE HD1 H 7.677 0.000 3 170 33 33 PHE HE1 H 7.378 0.002 3 171 33 33 PHE HZ H 7.479 0.000 1 172 34 34 PRO HA H 4.675 0.001 1 173 34 34 PRO HB2 H 2.489 0.001 1 174 34 34 PRO HB3 H 2.182 0.000 1 175 34 34 PRO HD2 H 4.197 0.002 1 176 34 34 PRO HD3 H 4.373 0.001 1 177 34 34 PRO HG2 H 2.323 0.000 1 178 34 34 PRO HG3 H 2.257 0.000 1 179 35 35 MET H H 8.589 0.000 1 180 35 35 MET HA H 4.935 0.003 1 181 35 35 MET HB2 H 2.284 0.000 1 182 35 35 MET HB3 H 2.179 0.000 1 183 35 35 MET HG2 H 2.857 0.000 2 184 36 36 PRO HA H 4.607 0.000 1 185 36 36 PRO HB2 H 2.502 0.000 1 186 36 36 PRO HD2 H 3.828 0.003 1 187 36 36 PRO HD3 H 3.940 0.002 1 188 36 36 PRO HG2 H 2.186 0.002 1 stop_ save_