data_30378 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a new ShKT peptide from the sea anemone Oulactis sp. ; _BMRB_accession_number 30378 _BMRB_flat_file_name bmr30378.str _Entry_type original _Submission_date 2017-12-10 _Accession_date 2017-12-10 _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 Krishnarjuna B. . . 2 Norton R. S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 194 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-08 update BMRB 'update entry citation' 2018-05-24 original author 'original release' stop_ _Original_release_date 2017-12-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Synthesis, folding, structure and activity of a predicted peptide from the sea anemone Oulactis sp. with an ShKT fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29772211 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Krishnarjuna Bankala . . 2 Villegas-Moreno Jessica . . 3 Mitchell Michela L. . 4 Csoti Agota . . 5 Peigneur Steve . . 6 Amero Carlos . . 7 Pennington Michael W. . 8 Tytgat Jan . . 9 Panyi Gyorgy . . 10 Norton Raymond S. . stop_ _Journal_abbreviation Toxicon _Journal_name_full 'Toxicon : official journal of the International Society on Toxinology' _Journal_volume 150 _Journal_issue . _Journal_ISSN 1879-3150 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 50 _Page_last 59 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name OspTx2b _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3790.266 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; ACKDNLPAATCSNVKANNNC SSEKYKTNCAKTCGEC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 LYS 4 ASP 5 ASN 6 LEU 7 PRO 8 ALA 9 ALA 10 THR 11 CYS 12 SER 13 ASN 14 VAL 15 LYS 16 ALA 17 ASN 18 ASN 19 ASN 20 CYS 21 SER 22 SER 23 GLU 24 LYS 25 TYR 26 LYS 27 THR 28 ASN 29 CYS 30 ALA 31 LYS 32 THR 33 CYS 34 GLY 35 GLU 36 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'sea anemones' 308031 Eukaryota Metazoa Oulactis . 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_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 pH 3.8 . pH pressure 1 . atm temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 dioxane C 13 'methylene protons' ppm 3.75 external indirect . . . 0.251449531 dioxane H 1 'methylene protons' ppm 3.75 external direct . . . 1 dioxane N 15 'methylene protons' ppm 3.75 external indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ALA HA H 4.063 0.000 1 2 1 1 ALA HB H 1.481 0.000 1 3 2 2 CYS H H 8.868 0.002 1 4 2 2 CYS HA H 4.892 0.000 1 5 2 2 CYS HB2 H 2.847 0.001 2 6 2 2 CYS HB3 H 3.052 0.001 2 7 2 2 CYS N N 120.538 0.000 1 8 3 3 LYS H H 8.690 0.002 1 9 3 3 LYS HA H 4.607 0.001 1 10 3 3 LYS HB2 H 1.801 0.000 1 11 3 3 LYS HB3 H 1.801 0.000 1 12 3 3 LYS HG2 H 1.392 0.001 2 13 3 3 LYS HG3 H 1.148 0.001 2 14 3 3 LYS HD2 H 1.639 0.000 1 15 3 3 LYS HD3 H 1.639 0.000 1 16 3 3 LYS HE2 H 3.020 0.000 1 17 3 3 LYS HE3 H 3.020 0.000 1 18 3 3 LYS N N 125.457 0.000 1 19 4 4 ASP H H 8.816 0.002 1 20 4 4 ASP HA H 4.889 0.000 1 21 4 4 ASP HB2 H 3.217 0.000 2 22 4 4 ASP HB3 H 2.713 0.000 2 23 4 4 ASP N N 121.646 0.000 1 24 5 5 ASN H H 8.559 0.001 1 25 5 5 ASN HA H 4.867 0.000 1 26 5 5 ASN HB2 H 2.972 0.001 2 27 5 5 ASN HB3 H 3.096 0.001 2 28 5 5 ASN HD21 H 7.725 0.001 1 29 5 5 ASN HD22 H 7.025 0.001 1 30 5 5 ASN N N 121.459 0.000 1 31 5 5 ASN ND2 N 111.317 0.001 1 32 6 6 LEU H H 7.430 0.001 1 33 6 6 LEU HA H 4.792 0.001 1 34 6 6 LEU HB2 H 1.835 0.002 2 35 6 6 LEU HB3 H 1.455 0.001 2 36 6 6 LEU HG H 1.709 0.002 1 37 6 6 LEU HD1 H 1.060 0.002 2 38 6 6 LEU HD2 H 1.089 0.002 2 39 6 6 LEU N N 120.926 0.000 1 40 7 7 PRO HA H 4.408 0.001 1 41 7 7 PRO HB2 H 1.913 0.001 2 42 7 7 PRO HB3 H 2.544 0.000 2 43 7 7 PRO HG2 H 2.072 0.002 2 44 7 7 PRO HG3 H 2.153 0.002 2 45 7 7 PRO HD2 H 3.536 0.002 2 46 7 7 PRO HD3 H 3.936 0.002 2 47 8 8 ALA H H 8.731 0.001 1 48 8 8 ALA HA H 4.145 0.001 1 49 8 8 ALA HB H 1.466 0.000 1 50 8 8 ALA N N 127.447 0.000 1 51 9 9 ALA H H 9.035 0.002 1 52 9 9 ALA HA H 4.133 0.002 1 53 9 9 ALA HB H 1.427 0.001 1 54 9 9 ALA N N 118.677 0.000 1 55 10 10 THR H H 7.198 0.002 1 56 10 10 THR HA H 4.048 0.002 1 57 10 10 THR HB H 4.311 0.001 1 58 10 10 THR HG2 H 1.222 0.001 1 59 10 10 THR N N 114.457 0.000 1 60 11 11 CYS H H 8.230 0.002 1 61 11 11 CYS HA H 4.424 0.002 1 62 11 11 CYS HB2 H 2.709 0.000 2 63 11 11 CYS HB3 H 2.761 0.001 2 64 11 11 CYS N N 118.821 0.000 1 65 12 12 SER H H 9.106 0.002 1 66 12 12 SER HA H 4.071 0.001 1 67 12 12 SER HB2 H 3.933 0.001 1 68 12 12 SER HB3 H 3.933 0.001 1 69 12 12 SER N N 117.075 0.000 1 70 13 13 ASN H H 7.305 0.002 1 71 13 13 ASN HA H 4.461 0.001 1 72 13 13 ASN HB2 H 2.878 0.002 1 73 13 13 ASN HB3 H 2.878 0.002 1 74 13 13 ASN HD21 H 7.694 0.002 1 75 13 13 ASN HD22 H 6.989 0.002 1 76 13 13 ASN N N 121.967 0.000 1 77 13 13 ASN ND2 N 113.218 0.016 1 78 14 14 VAL H H 7.883 0.001 1 79 14 14 VAL HA H 3.509 0.002 1 80 14 14 VAL HB H 2.106 0.002 1 81 14 14 VAL HG1 H 0.227 0.001 2 82 14 14 VAL HG2 H 0.342 0.002 2 83 14 14 VAL N N 121.811 0.000 1 84 15 15 LYS H H 7.805 0.002 1 85 15 15 LYS HA H 4.184 0.003 1 86 15 15 LYS HB2 H 1.912 0.002 1 87 15 15 LYS HB3 H 1.912 0.002 1 88 15 15 LYS HG2 H 1.536 0.000 2 89 15 15 LYS HG3 H 1.387 0.001 2 90 15 15 LYS HD2 H 1.747 0.001 2 91 15 15 LYS HD3 H 1.613 0.006 2 92 15 15 LYS HE2 H 3.025 0.001 1 93 15 15 LYS HE3 H 3.025 0.001 1 94 15 15 LYS N N 120.048 0.000 1 95 16 16 ALA H H 8.129 0.001 1 96 16 16 ALA HA H 4.136 0.001 1 97 16 16 ALA HB H 1.489 0.001 1 98 16 16 ALA N N 122.610 0.000 1 99 17 17 ASN H H 7.591 0.001 1 100 17 17 ASN HA H 4.752 0.000 1 101 17 17 ASN HB2 H 2.575 0.001 1 102 17 17 ASN HB3 H 2.941 0.001 1 103 17 17 ASN HD21 H 7.389 0.001 1 104 17 17 ASN HD22 H 6.931 0.002 1 105 17 17 ASN N N 113.962 0.000 1 106 17 17 ASN ND2 N 114.049 0.010 1 107 18 18 ASN H H 7.942 0.002 1 108 18 18 ASN HA H 4.760 0.001 1 109 18 18 ASN HB2 H 3.185 0.001 2 110 18 18 ASN HB3 H 2.789 0.001 2 111 18 18 ASN HD21 H 7.671 0.002 1 112 18 18 ASN HD22 H 6.900 0.001 1 113 18 18 ASN N N 113.517 0.000 1 114 18 18 ASN ND2 N 113.100 0.011 1 115 19 19 ASN H H 8.269 0.001 1 116 19 19 ASN HA H 5.407 0.001 1 117 19 19 ASN HB2 H 2.402 0.002 1 118 19 19 ASN HB3 H 3.155 0.003 1 119 19 19 ASN HD21 H 7.344 0.002 1 120 19 19 ASN HD22 H 7.030 0.001 1 121 19 19 ASN N N 113.672 0.000 1 122 19 19 ASN ND2 N 111.043 0.001 1 123 20 20 CYS H H 8.325 0.003 1 124 20 20 CYS HA H 4.219 0.002 1 125 20 20 CYS HB2 H 3.183 0.001 1 126 20 20 CYS HB3 H 3.004 0.001 1 127 20 20 CYS N N 117.575 0.000 1 128 21 21 SER H H 7.898 0.001 1 129 21 21 SER HA H 4.309 0.001 1 130 21 21 SER HB2 H 3.999 0.002 2 131 21 21 SER HB3 H 3.886 0.001 2 132 21 21 SER N N 109.772 0.000 1 133 22 22 SER H H 7.480 0.001 1 134 22 22 SER HA H 4.483 0.002 1 135 22 22 SER HB2 H 4.217 0.002 2 136 22 22 SER HB3 H 4.116 0.002 2 137 22 22 SER N N 117.425 0.000 1 138 23 23 GLU H H 9.256 0.002 1 139 23 23 GLU HA H 3.938 0.000 1 140 23 23 GLU HB2 H 2.113 0.001 2 141 23 23 GLU HB3 H 2.051 0.001 2 142 23 23 GLU HG2 H 2.427 0.000 1 143 23 23 GLU HG3 H 2.427 0.000 1 144 23 23 GLU N N 127.935 0.000 1 145 24 24 LYS H H 8.275 0.001 1 146 24 24 LYS HA H 3.932 0.002 1 147 24 24 LYS HB2 H 1.094 0.001 2 148 24 24 LYS HB3 H 1.470 0.000 2 149 24 24 LYS HG2 H 0.654 0.001 2 150 24 24 LYS HG3 H 0.813 0.003 2 151 24 24 LYS HD2 H 1.362 0.000 1 152 24 24 LYS HD3 H 1.362 0.000 1 153 24 24 LYS HE2 H 2.749 0.001 1 154 24 24 LYS HE3 H 2.749 0.001 1 155 24 24 LYS N N 117.132 0.000 1 156 25 25 TYR H H 7.189 0.002 1 157 25 25 TYR HA H 4.629 0.001 1 158 25 25 TYR HB2 H 2.884 0.003 2 159 25 25 TYR HB3 H 3.013 0.001 2 160 25 25 TYR HD1 H 7.104 0.001 1 161 25 25 TYR HD2 H 7.104 0.001 1 162 25 25 TYR HE1 H 6.712 0.001 1 163 25 25 TYR HE2 H 6.712 0.001 1 164 25 25 TYR N N 116.964 0.000 1 165 26 26 LYS H H 8.541 0.002 1 166 26 26 LYS HA H 3.959 0.000 1 167 26 26 LYS HB2 H 1.761 0.004 2 168 26 26 LYS HB3 H 1.895 0.000 2 169 26 26 LYS HG2 H 1.514 0.000 2 170 26 26 LYS HG3 H 1.354 0.000 2 171 26 26 LYS HD2 H 1.571 0.003 1 172 26 26 LYS HD3 H 1.571 0.003 1 173 26 26 LYS HE2 H 2.900 0.000 1 174 26 26 LYS HE3 H 2.900 0.000 1 175 26 26 LYS N N 122.762 0.000 1 176 27 27 THR H H 7.770 0.001 1 177 27 27 THR HA H 4.239 0.002 1 178 27 27 THR HB H 4.154 0.001 1 179 27 27 THR HG2 H 1.192 0.001 1 180 27 27 THR N N 117.082 0.000 1 181 28 28 ASN H H 7.772 0.001 1 182 28 28 ASN HA H 5.151 0.001 1 183 28 28 ASN HB2 H 2.834 0.001 1 184 28 28 ASN HB3 H 2.986 0.002 1 185 28 28 ASN HD21 H 7.564 0.002 1 186 28 28 ASN HD22 H 7.366 0.000 1 187 28 28 ASN ND2 N 115.698 0.003 1 188 29 29 CYS H H 8.434 0.003 1 189 29 29 CYS HA H 5.423 0.002 1 190 29 29 CYS HB2 H 2.898 0.002 1 191 29 29 CYS HB3 H 3.291 0.001 1 192 29 29 CYS N N 122.719 0.000 1 193 30 30 ALA H H 8.983 0.001 1 194 30 30 ALA HA H 3.886 0.002 1 195 30 30 ALA HB H 1.471 0.002 1 196 30 30 ALA N N 122.755 0.000 1 197 31 31 LYS H H 7.467 0.002 1 198 31 31 LYS HA H 4.107 0.000 1 199 31 31 LYS HB2 H 1.698 0.001 1 200 31 31 LYS HB3 H 1.698 0.001 1 201 31 31 LYS HG2 H 1.303 0.002 2 202 31 31 LYS HG3 H 1.334 0.001 2 203 31 31 LYS HD2 H 1.583 0.001 1 204 31 31 LYS HD3 H 1.583 0.001 1 205 31 31 LYS HE2 H 2.956 0.000 1 206 31 31 LYS HE3 H 2.956 0.000 1 207 31 31 LYS N N 116.344 0.000 1 208 32 32 THR H H 10.619 0.003 1 209 32 32 THR HA H 3.786 0.001 1 210 32 32 THR HB H 3.906 0.002 1 211 32 32 THR HG2 H 1.022 0.001 1 212 32 32 THR N N 123.901 0.000 1 213 33 33 CYS H H 8.842 0.001 1 214 33 33 CYS HA H 4.654 0.001 1 215 33 33 CYS HB2 H 3.274 0.002 2 216 33 33 CYS HB3 H 3.031 0.003 2 217 33 33 CYS N N 114.000 0.000 1 218 34 34 GLY H H 7.785 0.002 1 219 34 34 GLY HA2 H 4.032 0.000 2 220 34 34 GLY HA3 H 4.064 0.000 2 221 34 34 GLY N N 109.395 0.000 1 222 35 35 GLU H H 8.932 0.003 1 223 35 35 GLU HA H 4.360 0.002 1 224 35 35 GLU HB2 H 1.892 0.001 2 225 35 35 GLU HB3 H 2.365 0.001 2 226 35 35 GLU HG2 H 2.306 0.001 2 227 35 35 GLU HG3 H 2.538 0.002 2 228 35 35 GLU N N 118.091 0.000 1 229 36 36 CYS H H 7.780 0.001 1 230 36 36 CYS HA H 4.401 0.001 1 231 36 36 CYS HB2 H 3.370 0.002 2 232 36 36 CYS HB3 H 3.044 0.000 2 233 36 36 CYS N N 120.098 0.000 1 stop_ save_