data_34417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; M-TRTX-Preg1a (Poecilotheria regalis) ; _BMRB_accession_number 34417 _BMRB_flat_file_name bmr34417.str _Entry_type original _Submission_date 2019-07-16 _Accession_date 2019-07-16 _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 Meudal H. . . 2 Landon C. . . 3 Delmas A. F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 152 "13C chemical shifts" 76 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-20 original BMRB . stop_ _Original_release_date 2020-07-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Venomics approach coupled to high-throughput toxin production strategies identifies the first venom-derived melanocortin receptor agonists. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32602722 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reynaud S. . . 2 Ciolek J. . . 3 Degueldre M. . . 4 Saez N. J. . 5 Sequeira A. F. . 6 Duhoo Y. . . 7 Bras J. L.A. . 8 Meudal H. . . 9 'Cabo Diez' M. . . 10 'Fernandez Pedrosa' V. . . 11 Verdenaud M. . . 12 Boeri J. . . 13 'Pereira Ramos' O. . . 14 Ducancel F. . . 15 'Vanden Driessche' M. . . 16 Fourmy R. . . 17 Violette A. . . 18 Upert G. . . 19 Mourier G. . . 20 Beck-Sickinger A. G. . 21 Morl K. . . 22 Landon C. . . 23 Fontes C. M.G.A. . 24 'Minambres Herraiz' R. . . 25 'Rodriguez de la Vega' R. C. . 26 Peigneur S. . . 27 Tytgat J. . . 28 Quinton L. . . 29 'De Pauw' E. . . 30 Vincentelli R. . . 31 Servent D. . . 32 Gilles N. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume . _Journal_issue . _Journal_ASTM JMCMAR _Journal_ISSN 0022-2623 _Journal_CSD 0151 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name U1-theraphotoxin-Pf3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 2927.543 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; RCLHAGAACSGPIQKIPCCG TCSRRKCT ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 CYS 3 LEU 4 HIS 5 ALA 6 GLY 7 ALA 8 ALA 9 CYS 10 SER 11 GLY 12 PRO 13 ILE 14 GLN 15 LYS 16 ILE 17 PRO 18 CYS 19 CYS 20 GLY 21 THR 22 CYS 23 SER 24 ARG 25 ARG 26 LYS 27 CYS 28 THR 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 'Poecilotheria formosa' 1971608 Eukaryota Metazoa Poecilotheria formosa 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 '0.5 mM [1-28]M-TRTX-Preg1a, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger et al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address 'Vranken et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 700 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 'ionic strength' 0 . mM pH 4.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.000 internal direct . . . 0.10132912 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal direct . . . 0.25144953 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 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C 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 unit_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 ARG HA H 4.119 0.000 1 2 1 1 ARG HB2 H 1.927 0.000 1 3 1 1 ARG HB3 H 1.877 0.000 1 4 1 1 ARG HG2 H 1.594 0.000 1 5 1 1 ARG HG3 H 1.594 0.000 1 6 1 1 ARG HD2 H 3.188 0.000 1 7 1 1 ARG HD3 H 3.188 0.000 1 8 1 1 ARG HE H 7.273 0.000 1 9 1 1 ARG CA C 54.995 0.000 1 10 1 1 ARG CB C 30.423 0.000 1 11 1 1 ARG CG C 26.021 0.000 1 12 2 2 CYS H H 8.555 0.000 1 13 2 2 CYS HA H 5.041 0.000 1 14 2 2 CYS HB2 H 2.923 0.000 1 15 2 2 CYS HB3 H 2.995 0.000 1 16 2 2 CYS CA C 53.401 0.000 1 17 2 2 CYS CB C 42.273 0.000 1 18 2 2 CYS N N 119.487 0.000 1 19 3 3 LEU H H 9.225 0.000 1 20 3 3 LEU HA H 4.426 0.000 1 21 3 3 LEU HB2 H 2.148 0.000 1 22 3 3 LEU HB3 H 1.291 0.000 1 23 3 3 LEU HG H 1.405 0.000 1 24 3 3 LEU HD1 H 0.725 0.000 1 25 3 3 LEU HD2 H 0.827 0.000 1 26 3 3 LEU CA C 53.780 0.000 1 27 3 3 LEU CB C 42.807 0.000 1 28 3 3 LEU CG C 25.487 0.000 1 29 3 3 LEU CD1 C 21.669 0.000 1 30 3 3 LEU CD2 C 25.463 0.000 1 31 3 3 LEU N N 121.985 0.000 1 32 4 4 HIS H H 8.847 0.000 1 33 4 4 HIS HA H 4.372 0.000 1 34 4 4 HIS HB2 H 3.317 0.000 1 35 4 4 HIS HB3 H 3.237 0.000 1 36 4 4 HIS HD2 H 7.352 0.000 1 37 4 4 HIS HE1 H 8.579 0.000 1 38 4 4 HIS CA C 54.338 0.000 1 39 4 4 HIS CB C 29.167 0.000 1 40 4 4 HIS N N 124.354 0.000 1 41 5 5 ALA H H 8.362 0.000 1 42 5 5 ALA HA H 3.726 0.000 1 43 5 5 ALA HB H 1.291 0.000 1 44 5 5 ALA CA C 53.241 0.000 1 45 5 5 ALA CB C 17.946 0.000 1 46 5 5 ALA N N 124.066 0.000 1 47 6 6 GLY H H 9.181 0.000 1 48 6 6 GLY HA2 H 3.520 0.000 1 49 6 6 GLY HA3 H 4.505 0.000 1 50 6 6 GLY CA C 44.333 0.000 1 51 6 6 GLY N N 113.963 0.000 1 52 7 7 ALA H H 7.597 0.000 1 53 7 7 ALA HA H 4.264 0.000 1 54 7 7 ALA HB H 1.400 0.000 1 55 7 7 ALA CA C 51.577 0.000 1 56 7 7 ALA CB C 20.424 0.000 1 57 7 7 ALA N N 125.047 0.000 1 58 8 8 ALA H H 8.384 0.000 1 59 8 8 ALA HA H 4.560 0.000 1 60 8 8 ALA HB H 1.405 0.000 1 61 8 8 ALA CA C 51.991 0.000 1 62 8 8 ALA CB C 18.637 0.000 1 63 8 8 ALA N N 124.843 0.000 1 64 9 9 CYS H H 7.977 0.000 1 65 9 9 CYS HA H 4.841 0.000 1 66 9 9 CYS HB2 H 3.188 0.000 1 67 9 9 CYS HB3 H 3.190 0.000 1 68 9 9 CYS CA C 53.980 0.000 1 69 9 9 CYS CB C 46.069 0.000 1 70 9 9 CYS N N 117.071 0.000 1 71 10 10 SER H H 8.665 0.000 1 72 10 10 SER HA H 4.434 0.000 1 73 10 10 SER HB2 H 3.905 0.000 1 74 10 10 SER HB3 H 3.905 0.000 1 75 10 10 SER CA C 58.543 0.000 1 76 10 10 SER CB C 63.862 0.000 1 77 10 10 SER N N 116.645 0.000 1 78 11 11 GLY H H 8.191 0.000 1 79 11 11 GLY HA2 H 4.347 0.000 1 80 11 11 GLY HA3 H 3.941 0.000 1 81 11 11 GLY CA C 44.568 0.000 1 82 11 11 GLY N N 112.927 0.000 1 83 12 12 PRO HA H 4.373 0.000 1 84 12 12 PRO HB2 H 2.332 0.000 1 85 12 12 PRO HB3 H 1.976 0.000 1 86 12 12 PRO HG2 H 2.049 0.000 1 87 12 12 PRO HG3 H 2.049 0.000 1 88 12 12 PRO HD2 H 3.588 0.000 1 89 12 12 PRO HD3 H 3.770 0.000 1 90 12 12 PRO CA C 63.867 0.000 1 91 12 12 PRO CB C 31.810 0.000 1 92 12 12 PRO CG C 26.510 0.000 1 93 12 12 PRO CD C 49.283 0.000 1 94 13 13 ILE H H 7.784 0.000 1 95 13 13 ILE HA H 4.239 0.000 1 96 13 13 ILE HB H 1.883 0.000 1 97 13 13 ILE HG12 H 1.358 0.000 1 98 13 13 ILE HG13 H 1.093 0.000 1 99 13 13 ILE HG2 H 0.818 0.000 1 100 13 13 ILE HD1 H 0.818 0.000 1 101 13 13 ILE CA C 59.983 0.000 1 102 13 13 ILE CB C 37.757 0.000 1 103 13 13 ILE CG1 C 26.669 0.000 1 104 13 13 ILE CG2 C 16.982 0.000 1 105 13 13 ILE CD1 C 12.243 0.000 1 106 13 13 ILE N N 118.436 0.000 1 107 14 14 GLN H H 7.873 0.000 1 108 14 14 GLN HA H 4.337 0.000 1 109 14 14 GLN HB2 H 2.101 0.000 1 110 14 14 GLN HB3 H 1.915 0.000 1 111 14 14 GLN HG2 H 2.188 0.000 1 112 14 14 GLN HG3 H 2.304 0.000 1 113 14 14 GLN HE21 H 8.115 0.000 1 114 14 14 GLN HE22 H 6.292 0.000 1 115 14 14 GLN CA C 54.798 0.000 1 116 14 14 GLN CB C 28.940 0.000 1 117 14 14 GLN CG C 32.536 0.000 1 118 14 14 GLN N N 125.435 0.000 1 119 15 15 LYS H H 8.603 0.000 1 120 15 15 LYS HA H 4.060 0.000 1 121 15 15 LYS HB2 H 1.787 0.000 1 122 15 15 LYS HB3 H 1.787 0.000 1 123 15 15 LYS HG2 H 1.474 0.000 1 124 15 15 LYS HG3 H 1.390 0.000 1 125 15 15 LYS HD2 H 1.652 0.000 1 126 15 15 LYS HD3 H 1.652 0.000 1 127 15 15 LYS HE2 H 2.953 0.000 1 128 15 15 LYS HE3 H 2.953 0.000 1 129 15 15 LYS CA C 58.080 0.000 1 130 15 15 LYS CB C 32.239 0.000 1 131 15 15 LYS CG C 24.488 0.000 1 132 15 15 LYS CD C 28.311 0.000 1 133 15 15 LYS CE C 41.550 0.000 1 134 15 15 LYS N N 125.588 0.000 1 135 16 16 ILE H H 7.853 0.000 1 136 16 16 ILE HA H 4.563 0.000 1 137 16 16 ILE HB H 1.780 0.000 1 138 16 16 ILE HG12 H 1.052 0.000 1 139 16 16 ILE HG13 H 1.405 0.000 1 140 16 16 ILE HG2 H 0.795 0.000 1 141 16 16 ILE HD1 H 0.755 0.000 1 142 16 16 ILE CA C 56.914 0.000 1 143 16 16 ILE CB C 38.188 0.000 1 144 16 16 ILE CG1 C 26.211 0.000 1 145 16 16 ILE CG2 C 16.674 0.000 1 146 16 16 ILE CD1 C 11.913 0.000 1 147 16 16 ILE N N 121.171 0.000 1 148 17 17 PRO HA H 4.494 0.000 1 149 17 17 PRO HB2 H 2.247 0.000 1 150 17 17 PRO HB3 H 2.247 0.000 1 151 17 17 PRO HG2 H 2.032 0.000 1 152 17 17 PRO HG3 H 1.885 0.000 1 153 17 17 PRO HD2 H 3.865 0.000 1 154 17 17 PRO HD3 H 3.725 0.000 1 155 17 17 PRO CA C 61.851 0.000 1 156 17 17 PRO CB C 31.949 0.000 1 157 17 17 PRO CD C 50.394 0.000 1 158 18 18 CYS H H 8.908 0.000 1 159 18 18 CYS HA H 4.658 0.000 1 160 18 18 CYS HB2 H 2.134 0.000 1 161 18 18 CYS HB3 H 3.237 0.000 1 162 18 18 CYS CA C 54.868 0.000 1 163 18 18 CYS CB C 34.572 0.000 1 164 18 18 CYS N N 119.717 0.000 1 165 19 19 CYS H H 9.680 0.000 1 166 19 19 CYS HA H 4.395 0.000 1 167 19 19 CYS HB2 H 3.135 0.000 1 168 19 19 CYS HB3 H 2.673 0.000 1 169 19 19 CYS CA C 56.661 0.000 1 170 19 19 CYS CB C 38.550 0.000 1 171 19 19 CYS N N 126.213 0.000 1 172 20 20 GLY H H 9.248 0.000 1 173 20 20 GLY HA2 H 3.455 0.000 1 174 20 20 GLY HA3 H 4.259 0.000 1 175 20 20 GLY CA C 44.365 0.000 1 176 20 20 GLY N N 111.739 0.000 1 177 21 21 THR H H 8.263 0.000 1 178 21 21 THR HA H 4.484 0.000 1 179 21 21 THR HB H 3.964 0.000 1 180 21 21 THR HG2 H 1.058 0.000 1 181 21 21 THR CA C 59.543 0.000 1 182 21 21 THR CB C 71.035 0.000 1 183 21 21 THR N N 120.845 0.000 1 184 22 22 CYS H H 8.834 0.000 1 185 22 22 CYS HA H 4.973 0.000 1 186 22 22 CYS HB2 H 2.848 0.000 1 187 22 22 CYS HB3 H 3.027 0.000 1 188 22 22 CYS CA C 54.909 0.000 1 189 22 22 CYS CB C 39.556 0.000 1 190 22 22 CYS N N 124.461 0.000 1 191 23 23 SER H H 8.934 0.000 1 192 23 23 SER HA H 4.713 0.000 1 193 23 23 SER HB2 H 3.651 0.000 1 194 23 23 SER HB3 H 3.506 0.000 1 195 23 23 SER CA C 56.058 0.000 1 196 23 23 SER CB C 63.436 0.000 1 197 23 23 SER N N 127.690 0.000 1 198 24 24 ARG H H 9.459 0.000 1 199 24 24 ARG HA H 3.819 0.000 1 200 24 24 ARG HB2 H 1.868 0.000 1 201 24 24 ARG HB3 H 1.868 0.000 1 202 24 24 ARG HG2 H 1.584 0.000 1 203 24 24 ARG HG3 H 1.583 0.000 1 204 24 24 ARG HD2 H 3.184 0.000 1 205 24 24 ARG HD3 H 3.185 0.000 1 206 24 24 ARG HE H 7.154 0.000 1 207 24 24 ARG CA C 57.046 0.000 1 208 24 24 ARG CD C 42.973 0.000 1 209 24 24 ARG N N 129.822 0.000 1 210 25 25 ARG H H 8.467 0.000 1 211 25 25 ARG HA H 3.745 0.000 1 212 25 25 ARG HB2 H 2.192 0.000 1 213 25 25 ARG HB3 H 2.192 0.000 1 214 25 25 ARG HG2 H 1.526 0.000 1 215 25 25 ARG HG3 H 1.526 0.000 1 216 25 25 ARG HD2 H 3.212 0.000 1 217 25 25 ARG HD3 H 3.212 0.000 1 218 25 25 ARG HE H 7.177 0.000 1 219 25 25 ARG CA C 57.991 0.000 1 220 25 25 ARG CB C 26.661 0.000 1 221 25 25 ARG CG C 27.388 0.000 1 222 25 25 ARG CD C 42.942 0.000 1 223 25 25 ARG N N 109.412 0.000 1 224 26 26 LYS H H 7.860 0.000 1 225 26 26 LYS HA H 5.169 0.000 1 226 26 26 LYS HB2 H 1.660 0.000 1 227 26 26 LYS HB3 H 1.537 0.000 1 228 26 26 LYS HG3 H 1.315 0.000 1 229 26 26 LYS HD2 H 1.703 0.000 1 230 26 26 LYS HD3 H 1.623 0.000 1 231 26 26 LYS HE2 H 3.004 0.000 1 232 26 26 LYS HE3 H 3.007 0.000 1 233 26 26 LYS CA C 54.562 0.000 1 234 26 26 LYS CB C 36.667 0.000 1 235 26 26 LYS CG C 24.654 0.000 1 236 26 26 LYS CD C 29.021 0.000 1 237 26 26 LYS CE C 41.672 0.000 1 238 26 26 LYS N N 123.399 0.000 1 239 27 27 CYS H H 9.333 0.000 1 240 27 27 CYS HA H 5.426 0.000 1 241 27 27 CYS HB2 H 3.969 0.000 1 242 27 27 CYS HB3 H 2.645 0.000 1 243 27 27 CYS CA C 52.400 0.000 1 244 27 27 CYS CB C 34.555 0.000 1 245 27 27 CYS N N 124.359 0.000 1 246 28 28 THR H H 9.275 0.000 1 247 28 28 THR HA H 4.258 0.000 1 248 28 28 THR HB H 4.466 0.000 1 249 28 28 THR HG2 H 1.237 0.000 1 250 28 28 THR CA C 62.974 0.000 1 251 28 28 THR CB C 70.848 0.000 1 252 28 28 THR CG2 C 21.745 0.000 1 253 28 28 THR N N 125.877 0.000 1 stop_ save_