data_16963 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the scorpion toxin U1-Liotoxin-Lw1a ; _BMRB_accession_number 16963 _BMRB_flat_file_name bmr16963.str _Entry_type original _Submission_date 2010-05-28 _Accession_date 2010-05-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details U1-LITX-Lw1a loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Jennifer . . 2 Hill Justine . . 3 Alewood Paul F. . 4 King Glenn F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 231 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-29 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Unique scorpion toxin with a putative ancestral fold provides insight into evolution of the inhibitor cystine knot motif' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21670253 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith Jennifer J. . 2 Hill Justine M. . 3 Little Michelle J. . 4 Nicholson Graham M. . 5 King Glenn F. . 6 Alewood Paul F. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 108 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10478 _Page_last 10483 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name U1-Liotoxin-Lw1a _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label U1-Liotoxin-Lw1a $LITX 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_LITX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common U1-Liotoxin-Lw1a _Molecular_mass 4174.9 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Insecticidal toxin' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; DFPLSKEYESCVRPRKCKPP LKCNKAQICVDPNKGW ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PHE 3 PRO 4 LEU 5 SER 6 LYS 7 GLU 8 TYR 9 GLU 10 SER 11 CYS 12 VAL 13 ARG 14 PRO 15 ARG 16 LYS 17 CYS 18 LYS 19 PRO 20 PRO 21 LEU 22 LYS 23 CYS 24 ASN 25 LYS 26 ALA 27 GLN 28 ILE 29 CYS 30 VAL 31 ASP 32 PRO 33 ASN 34 LYS 35 GLY 36 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 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 2KYJ "Structure Of The Scorpion Toxin U1-Liotoxin-Lw1a" 100.00 36 100.00 100.00 1.11e-16 SP P0DJ08 "RecName: Full=Phi-liotoxin-Lw1a; Short=Phi-LITX-Lw1a; AltName: Full=U1-liotoxin-Lw1a; Short=U1-LITX-Lw1a; Flags: Precursor [Lio" 100.00 75 100.00 100.00 1.31e-17 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 U1-Liotoxin-Lw1a 11 CYS SG U1-Liotoxin-Lw1a 23 CYS SG single disulfide U1-Liotoxin-Lw1a 17 CYS SG U1-Liotoxin-Lw1a 29 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LITX 'Australian rainforest scorpion' 27399 Eukaryota Metazoa Liocheles waigiensis 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 _Details $LITX 'chemical synthesis' . . . . . 'Solid-phase Boc chemistry' 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 $LITX 0.3 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 temperature 283 . K pH 3.1 . pH pressure 1 . atm 'ionic strength' 1 . mM 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 . . . 1.0 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_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H 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_1 _Mol_system_component_name U1-Liotoxin-Lw1a _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 ASP HA H 4.119 0.025 1 2 1 1 ASP HB2 H 2.808 0.025 2 3 1 1 ASP HB3 H 2.658 0.025 2 4 2 2 PHE H H 8.762 0.025 1 5 2 2 PHE HA H 4.869 0.025 1 6 2 2 PHE HB2 H 3.155 0.025 2 7 2 2 PHE HB3 H 2.795 0.025 2 8 2 2 PHE HD1 H 7.286 0.025 1 9 2 2 PHE HD2 H 7.286 0.025 1 10 2 2 PHE HE1 H 7.334 0.025 1 11 2 2 PHE HE2 H 7.334 0.025 1 12 3 3 PRO HA H 4.554 0.025 1 13 3 3 PRO HB2 H 2.346 0.025 1 14 3 3 PRO HB3 H 2.346 0.025 1 15 3 3 PRO HD2 H 3.919 0.025 2 16 3 3 PRO HD3 H 3.653 0.025 2 17 3 3 PRO HG2 H 2.053 0.025 2 18 3 3 PRO HG3 H 1.921 0.025 2 19 4 4 LEU H H 8.697 0.025 1 20 4 4 LEU HA H 4.583 0.025 1 21 4 4 LEU HB2 H 1.675 0.025 2 22 4 4 LEU HB3 H 1.159 0.025 2 23 4 4 LEU HD1 H 0.990 0.025 2 24 4 4 LEU HD2 H 0.853 0.025 2 25 4 4 LEU HG H 1.806 0.025 1 26 5 5 SER H H 9.348 0.025 1 27 5 5 SER HA H 4.398 0.025 1 28 5 5 SER HB2 H 3.811 0.025 1 29 5 5 SER HB3 H 3.811 0.025 1 30 6 6 LYS H H 8.404 0.025 1 31 6 6 LYS HA H 4.259 0.025 1 32 6 6 LYS HB2 H 1.509 0.025 1 33 6 6 LYS HB3 H 1.509 0.025 1 34 6 6 LYS HD2 H 1.357 0.025 1 35 6 6 LYS HD3 H 1.357 0.025 1 36 6 6 LYS HE2 H 3.013 0.025 1 37 6 6 LYS HE3 H 3.013 0.025 1 38 6 6 LYS HG2 H 1.956 0.025 2 39 6 6 LYS HG3 H 1.670 0.025 2 40 7 7 GLU H H 8.216 0.025 1 41 7 7 GLU HA H 3.320 0.025 1 42 7 7 GLU HB2 H 1.675 0.025 1 43 7 7 GLU HB3 H 1.675 0.025 1 44 7 7 GLU HG2 H 1.721 0.025 1 45 7 7 GLU HG3 H 1.139 0.025 1 46 8 8 TYR H H 9.431 0.025 1 47 8 8 TYR HA H 4.026 0.025 1 48 8 8 TYR HB2 H 3.414 0.025 2 49 8 8 TYR HB3 H 3.319 0.025 2 50 8 8 TYR HD1 H 7.030 0.025 1 51 8 8 TYR HD2 H 7.030 0.025 1 52 8 8 TYR HE1 H 6.803 0.025 1 53 8 8 TYR HE2 H 6.803 0.025 1 54 9 9 GLU H H 8.104 0.025 1 55 9 9 GLU HA H 4.481 0.025 1 56 9 9 GLU HB2 H 2.342 0.025 1 57 9 9 GLU HB3 H 2.342 0.025 1 58 9 9 GLU HG2 H 2.262 0.025 2 59 9 9 GLU HG3 H 2.122 0.025 2 60 10 10 SER H H 8.351 0.025 1 61 10 10 SER HA H 4.540 0.025 1 62 10 10 SER HB2 H 4.022 0.025 2 63 10 10 SER HB3 H 3.601 0.025 2 64 11 11 CYS H H 8.568 0.025 1 65 11 11 CYS HA H 4.566 0.025 1 66 11 11 CYS HB2 H 3.320 0.025 2 67 11 11 CYS HB3 H 2.919 0.025 2 68 12 12 VAL H H 7.582 0.025 1 69 12 12 VAL HA H 3.786 0.025 1 70 12 12 VAL HB H 1.706 0.025 1 71 12 12 VAL HG1 H 1.030 0.025 2 72 12 12 VAL HG2 H 1.018 0.025 2 73 13 13 ARG H H 8.805 0.025 1 74 13 13 ARG HA H 4.329 0.025 1 75 13 13 ARG HB2 H 1.785 0.025 1 76 13 13 ARG HB3 H 1.785 0.025 1 77 13 13 ARG HD2 H 3.205 0.025 1 78 13 13 ARG HD3 H 3.205 0.025 1 79 13 13 ARG HE H 7.259 0.025 1 80 13 13 ARG HG2 H 1.839 0.025 2 81 13 13 ARG HG3 H 1.627 0.025 2 82 14 14 PRO HA H 4.586 0.025 1 83 14 14 PRO HB2 H 2.436 0.025 2 84 14 14 PRO HB3 H 2.074 0.025 2 85 14 14 PRO HD2 H 3.577 0.025 2 86 14 14 PRO HD3 H 3.342 0.025 2 87 14 14 PRO HG2 H 2.055 0.025 2 88 14 14 PRO HG3 H 1.580 0.025 2 89 15 15 ARG H H 8.789 0.025 1 90 15 15 ARG HA H 4.281 0.025 1 91 15 15 ARG HB2 H 1.654 0.025 2 92 15 15 ARG HB3 H 1.431 0.025 2 93 15 15 ARG HD2 H 2.888 0.025 2 94 15 15 ARG HD3 H 2.766 0.025 2 95 15 15 ARG HE H 6.924 0.025 1 96 15 15 ARG HG2 H 1.347 0.025 2 97 15 15 ARG HG3 H 1.273 0.025 2 98 16 16 LYS H H 8.883 0.025 1 99 16 16 LYS HA H 4.517 0.025 1 100 16 16 LYS HB2 H 1.796 0.025 2 101 16 16 LYS HB3 H 1.596 0.025 2 102 16 16 LYS HD2 H 1.660 0.025 1 103 16 16 LYS HD3 H 1.660 0.025 1 104 16 16 LYS HE2 H 2.919 0.025 1 105 16 16 LYS HE3 H 2.919 0.025 1 106 16 16 LYS HG2 H 1.422 0.025 2 107 16 16 LYS HG3 H 1.370 0.025 2 108 17 17 CYS H H 8.971 0.025 1 109 17 17 CYS HA H 4.589 0.025 1 110 17 17 CYS HB2 H 2.661 0.025 2 111 17 17 CYS HB3 H 2.285 0.025 2 112 18 18 LYS H H 9.231 0.025 1 113 18 18 LYS HA H 4.308 0.025 1 114 18 18 LYS HB2 H 1.769 0.025 2 115 18 18 LYS HB3 H 1.466 0.025 2 116 18 18 LYS HE2 H 2.980 0.025 1 117 18 18 LYS HE3 H 2.980 0.025 1 118 18 18 LYS HG2 H 1.347 0.025 1 119 18 18 LYS HG3 H 1.347 0.025 1 120 19 19 PRO HA H 4.638 0.025 1 121 19 19 PRO HB2 H 2.352 0.025 2 122 19 19 PRO HB3 H 1.781 0.025 2 123 19 19 PRO HD2 H 4.186 0.025 2 124 19 19 PRO HD3 H 3.648 0.025 2 125 19 19 PRO HG2 H 2.116 0.025 2 126 19 19 PRO HG3 H 2.011 0.025 2 127 20 20 PRO HA H 4.628 0.025 1 128 20 20 PRO HB2 H 2.432 0.025 2 129 20 20 PRO HB3 H 2.007 0.025 2 130 20 20 PRO HD2 H 3.505 0.025 2 131 20 20 PRO HD3 H 3.357 0.025 2 132 20 20 PRO HG2 H 1.959 0.025 2 133 20 20 PRO HG3 H 1.531 0.025 2 134 21 21 LEU H H 8.629 0.025 1 135 21 21 LEU HA H 4.142 0.025 1 136 21 21 LEU HB2 H 1.865 0.025 2 137 21 21 LEU HB3 H 1.018 0.025 2 138 21 21 LEU HD1 H 0.774 0.025 2 139 21 21 LEU HD2 H 0.548 0.025 2 140 21 21 LEU HG H 1.676 0.025 1 141 22 22 LYS H H 8.973 0.025 1 142 22 22 LYS HA H 4.517 0.025 1 143 22 22 LYS HB2 H 1.605 0.025 2 144 22 22 LYS HB3 H 1.511 0.025 2 145 22 22 LYS HD2 H 1.418 0.025 2 146 22 22 LYS HD3 H 1.370 0.025 2 147 22 22 LYS HG2 H 1.276 0.025 2 148 22 22 LYS HG3 H 1.230 0.025 2 149 23 23 CYS H H 8.734 0.025 1 150 23 23 CYS HA H 4.752 0.025 1 151 23 23 CYS HB2 H 3.102 0.025 2 152 23 23 CYS HB3 H 3.037 0.025 2 153 24 24 ASN H H 8.894 0.025 1 154 24 24 ASN HA H 4.712 0.025 1 155 24 24 ASN HB2 H 3.640 0.025 2 156 24 24 ASN HB3 H 2.799 0.025 2 157 24 24 ASN HD21 H 7.428 0.025 2 158 24 24 ASN HD22 H 6.799 0.025 2 159 25 25 LYS H H 8.393 0.025 1 160 25 25 LYS HA H 4.002 0.025 1 161 25 25 LYS HB2 H 1.791 0.025 1 162 25 25 LYS HB3 H 1.791 0.025 1 163 25 25 LYS HD2 H 1.660 0.025 1 164 25 25 LYS HD3 H 1.660 0.025 1 165 25 25 LYS HG2 H 1.465 0.025 1 166 25 25 LYS HG3 H 1.465 0.025 1 167 26 26 ALA H H 7.307 0.025 1 168 26 26 ALA HA H 4.371 0.025 1 169 26 26 ALA HB H 1.371 0.025 1 170 27 27 GLN H H 8.242 0.025 1 171 27 27 GLN HA H 3.845 0.025 1 172 27 27 GLN HB2 H 2.054 0.025 2 173 27 27 GLN HB3 H 1.836 0.025 2 174 27 27 GLN HE21 H 6.892 0.025 2 175 27 27 GLN HE22 H 7.620 0.025 2 176 27 27 GLN HG2 H 2.391 0.025 2 177 27 27 GLN HG3 H 2.189 0.025 2 178 28 28 ILE H H 7.851 0.025 1 179 28 28 ILE HA H 4.726 0.025 1 180 28 28 ILE HB H 1.490 0.025 1 181 28 28 ILE HD1 H 0.783 0.025 1 182 28 28 ILE HG12 H 1.278 0.025 2 183 28 28 ILE HG13 H 0.994 0.025 2 184 28 28 ILE HG2 H 0.760 0.025 1 185 29 29 CYS H H 8.078 0.025 1 186 29 29 CYS HA H 5.010 0.025 1 187 29 29 CYS HB2 H 2.980 0.025 2 188 29 29 CYS HB3 H 2.428 0.025 2 189 30 30 VAL H H 9.460 0.025 1 190 30 30 VAL HA H 4.727 0.025 1 191 30 30 VAL HB H 2.167 0.025 1 192 30 30 VAL HG1 H 0.831 0.025 1 193 30 30 VAL HG2 H 0.831 0.025 1 194 31 31 ASP H H 8.731 0.025 1 195 31 31 ASP HA H 4.704 0.025 1 196 31 31 ASP HB2 H 2.827 0.025 2 197 31 31 ASP HB3 H 2.458 0.025 2 198 32 32 PRO HA H 4.306 0.025 1 199 32 32 PRO HB2 H 2.146 0.025 2 200 32 32 PRO HB3 H 2.026 0.025 2 201 32 32 PRO HD2 H 3.915 0.025 2 202 32 32 PRO HD3 H 3.857 0.025 2 203 32 32 PRO HG2 H 1.969 0.025 2 204 32 32 PRO HG3 H 1.933 0.025 2 205 33 33 ASN H H 8.458 0.025 1 206 33 33 ASN HA H 4.652 0.025 1 207 33 33 ASN HB2 H 2.752 0.025 1 208 33 33 ASN HB3 H 2.752 0.025 1 209 33 33 ASN HD21 H 7.838 0.025 2 210 33 33 ASN HD22 H 7.008 0.025 2 211 34 34 LYS H H 7.935 0.025 1 212 34 34 LYS HA H 4.283 0.025 1 213 34 34 LYS HB2 H 1.811 0.025 2 214 34 34 LYS HB3 H 1.748 0.025 2 215 34 34 LYS HD2 H 1.631 0.025 1 216 34 34 LYS HD3 H 1.631 0.025 1 217 34 34 LYS HG2 H 1.323 0.025 2 218 34 34 LYS HG3 H 1.277 0.025 2 219 35 35 GLY H H 8.223 0.025 1 220 35 35 GLY HA2 H 3.955 0.025 2 221 35 35 GLY HA3 H 3.821 0.025 2 222 36 36 TRP H H 7.733 0.025 1 223 36 36 TRP HA H 4.557 0.025 1 224 36 36 TRP HB2 H 3.317 0.025 2 225 36 36 TRP HB3 H 3.224 0.025 2 226 36 36 TRP HD1 H 7.208 0.025 1 227 36 36 TRP HE1 H 10.153 0.025 1 228 36 36 TRP HE3 H 7.658 0.025 1 229 36 36 TRP HH2 H 7.198 0.025 1 230 36 36 TRP HZ2 H 7.479 0.025 1 231 36 36 TRP HZ3 H 7.124 0.025 1 stop_ save_