data_34418 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; M-BUTX-Ptr1a (Parabuthus transvaalicus) ; _BMRB_accession_number 34418 _BMRB_flat_file_name bmr34418.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" 212 "13C chemical shifts" 1 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 M-BUTX-Ptr1a _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 3809.744 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; QMDMRCSASVECKQKCLKAI GSIFGKCMNKKCKC ; loop_ _Residue_seq_code _Residue_label 1 GLN 2 MET 3 ASP 4 MET 5 ARG 6 CYS 7 SER 8 ALA 9 SER 10 VAL 11 GLU 12 CYS 13 LYS 14 GLN 15 LYS 16 CYS 17 LEU 18 LYS 19 ALA 20 ILE 21 GLY 22 SER 23 ILE 24 PHE 25 GLY 26 LYS 27 CYS 28 MET 29 ASN 30 LYS 31 LYS 32 CYS 33 LYS 34 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 'South African fattail scorpion' 170972 Eukaryota Metazoa Parabuthus transvaalicus 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 '2.4 mM [1-34]M-BUTX-Ptr1a, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.4 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 indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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 GLN HA H 4.094 0.000 1 2 1 1 GLN HB2 H 2.155 0.000 1 3 1 1 GLN HB3 H 2.155 0.000 1 4 1 1 GLN HG2 H 2.443 0.000 1 5 1 1 GLN HG3 H 2.443 0.000 1 6 1 1 GLN HE21 H 6.905 0.000 1 7 1 1 GLN HE22 H 7.611 0.000 1 8 2 2 MET H H 8.871 0.000 1 9 2 2 MET HA H 4.447 0.000 1 10 2 2 MET HB2 H 2.012 0.000 1 11 2 2 MET HB3 H 2.012 0.000 1 12 2 2 MET HG2 H 2.524 0.000 1 13 2 2 MET HG3 H 2.524 0.000 1 14 3 3 ASP H H 8.630 0.000 1 15 3 3 ASP HA H 4.593 0.000 1 16 3 3 ASP HB2 H 2.819 0.000 1 17 3 3 ASP HB3 H 2.697 0.000 1 18 4 4 MET H H 8.737 0.000 1 19 4 4 MET HA H 4.608 0.000 1 20 4 4 MET HB2 H 2.243 0.000 1 21 4 4 MET HB3 H 1.986 0.000 1 22 4 4 MET HG2 H 2.535 0.000 1 23 4 4 MET HG3 H 2.700 0.000 1 24 4 4 MET HE H 1.969 0.000 1 25 4 4 MET CE C 15.120 0.000 1 26 5 5 ARG H H 7.995 0.000 1 27 5 5 ARG HA H 4.591 0.000 1 28 5 5 ARG HB2 H 1.916 0.000 1 29 5 5 ARG HB3 H 1.851 0.000 1 30 5 5 ARG HG2 H 1.746 0.000 1 31 5 5 ARG HG3 H 1.746 0.000 1 32 5 5 ARG HD2 H 3.262 0.000 1 33 5 5 ARG HD3 H 3.194 0.000 1 34 5 5 ARG HE H 7.713 0.000 1 35 6 6 CYS H H 7.905 0.000 1 36 6 6 CYS HA H 4.882 0.000 1 37 6 6 CYS HB2 H 3.004 0.000 1 38 6 6 CYS HB3 H 3.003 0.000 1 39 7 7 SER H H 9.620 0.000 1 40 7 7 SER HA H 4.610 0.000 1 41 7 7 SER HB2 H 3.901 0.000 1 42 7 7 SER HB3 H 3.852 0.000 1 43 8 8 ALA H H 8.163 0.000 1 44 8 8 ALA HA H 4.770 0.000 1 45 8 8 ALA HB H 1.562 0.000 1 46 9 9 SER H H 9.228 0.000 1 47 9 9 SER HA H 4.772 0.000 1 48 9 9 SER HB2 H 4.069 0.000 1 49 9 9 SER HB3 H 4.069 0.000 1 50 10 10 VAL H H 8.489 0.000 1 51 10 10 VAL HA H 3.965 0.000 1 52 10 10 VAL HB H 2.206 0.000 1 53 10 10 VAL HG1 H 1.000 0.000 1 54 10 10 VAL HG2 H 1.047 0.000 1 55 11 11 GLU H H 7.496 0.000 1 56 11 11 GLU HA H 4.254 0.000 1 57 11 11 GLU HB2 H 2.317 0.000 1 58 11 11 GLU HB3 H 2.200 0.000 1 59 11 11 GLU HG2 H 2.475 0.000 1 60 11 11 GLU HG3 H 2.268 0.000 1 61 12 12 CYS H H 7.615 0.000 1 62 12 12 CYS HA H 4.573 0.000 1 63 12 12 CYS HB2 H 2.611 0.000 1 64 12 12 CYS HB3 H 2.891 0.000 1 65 13 13 LYS H H 7.806 0.000 1 66 13 13 LYS HA H 3.990 0.000 1 67 13 13 LYS HB2 H 1.961 0.000 1 68 13 13 LYS HB3 H 1.961 0.000 1 69 13 13 LYS HG2 H 1.428 0.000 1 70 13 13 LYS HG3 H 1.550 0.000 1 71 13 13 LYS HD2 H 1.699 0.000 1 72 13 13 LYS HD3 H 1.698 0.000 1 73 13 13 LYS HE2 H 2.981 0.000 1 74 13 13 LYS HE3 H 2.981 0.000 1 75 14 14 GLN H H 7.908 0.000 1 76 14 14 GLN HA H 4.169 0.000 1 77 14 14 GLN HB2 H 2.136 0.000 1 78 14 14 GLN HB3 H 2.136 0.000 1 79 14 14 GLN HG2 H 2.477 0.000 1 80 14 14 GLN HG3 H 2.413 0.000 1 81 14 14 GLN HE21 H 7.486 0.000 1 82 14 14 GLN HE22 H 6.842 0.000 1 83 15 15 LYS H H 7.547 0.000 1 84 15 15 LYS HA H 4.061 0.000 1 85 15 15 LYS HB2 H 1.842 0.000 1 86 15 15 LYS HB3 H 1.960 0.000 1 87 15 15 LYS HG2 H 1.550 0.000 1 88 15 15 LYS HG3 H 1.490 0.000 1 89 15 15 LYS HD2 H 1.712 0.000 1 90 15 15 LYS HD3 H 1.710 0.000 1 91 15 15 LYS HE2 H 2.988 0.000 1 92 15 15 LYS HE3 H 2.988 0.000 1 93 16 16 CYS H H 8.519 0.000 1 94 16 16 CYS HA H 4.542 0.000 1 95 16 16 CYS HB2 H 2.875 0.000 1 96 16 16 CYS HB3 H 3.242 0.000 1 97 17 17 LEU H H 7.547 0.000 1 98 17 17 LEU HA H 4.061 0.000 1 99 17 17 LEU HB2 H 1.768 0.000 1 100 17 17 LEU HB3 H 1.722 0.000 1 101 17 17 LEU HG H 1.545 0.000 1 102 17 17 LEU HD1 H 0.744 0.000 1 103 17 17 LEU HD2 H 0.826 0.000 1 104 18 18 LYS H H 7.818 0.000 1 105 18 18 LYS HA H 4.057 0.000 1 106 18 18 LYS HB2 H 1.879 0.000 1 107 18 18 LYS HB3 H 1.879 0.000 1 108 18 18 LYS HG2 H 1.542 0.000 1 109 18 18 LYS HG3 H 1.479 0.000 1 110 18 18 LYS HD2 H 1.679 0.000 1 111 18 18 LYS HD3 H 1.679 0.000 1 112 18 18 LYS HE2 H 2.987 0.000 1 113 18 18 LYS HE3 H 2.986 0.000 1 114 19 19 ALA H H 8.288 0.000 1 115 19 19 ALA HA H 4.252 0.000 1 116 19 19 ALA HB H 1.550 0.000 1 117 20 20 ILE H H 7.697 0.000 1 118 20 20 ILE HA H 4.732 0.000 1 119 20 20 ILE HB H 2.144 0.000 1 120 20 20 ILE HG12 H 1.214 0.000 1 121 20 20 ILE HG13 H 1.302 0.000 1 122 20 20 ILE HG2 H 0.921 0.000 1 123 20 20 ILE HD1 H 0.915 0.000 1 124 21 21 GLY H H 7.972 0.000 1 125 21 21 GLY HA2 H 4.199 0.000 1 126 21 21 GLY HA3 H 4.029 0.000 1 127 22 22 SER H H 7.168 0.000 1 128 22 22 SER HA H 4.755 0.000 1 129 22 22 SER HB2 H 3.904 0.000 1 130 22 22 SER HB3 H 3.505 0.000 1 131 23 23 ILE H H 7.805 0.000 1 132 23 23 ILE HA H 4.363 0.000 1 133 23 23 ILE HB H 1.861 0.000 1 134 23 23 ILE HG12 H 0.340 0.000 1 135 23 23 ILE HG13 H 0.786 0.000 1 136 23 23 ILE HG2 H 0.738 0.000 1 137 23 23 ILE HD1 H 0.644 0.000 1 138 24 24 PHE H H 7.932 0.000 1 139 24 24 PHE HA H 4.749 0.000 1 140 24 24 PHE HB2 H 2.706 0.000 1 141 24 24 PHE HB3 H 3.319 0.000 1 142 24 24 PHE HD1 H 7.255 0.000 1 143 24 24 PHE HD2 H 7.255 0.000 1 144 24 24 PHE HE1 H 7.339 0.000 1 145 24 24 PHE HE2 H 7.339 0.000 1 146 24 24 PHE HZ H 7.284 0.000 1 147 25 25 GLY H H 8.132 0.000 1 148 25 25 GLY HA2 H 3.399 0.000 1 149 25 25 GLY HA3 H 4.543 0.000 1 150 26 26 LYS H H 8.327 0.000 1 151 26 26 LYS HA H 4.552 0.000 1 152 26 26 LYS HB2 H 1.779 0.000 1 153 26 26 LYS HB3 H 1.779 0.000 1 154 26 26 LYS HG2 H 1.391 0.000 1 155 26 26 LYS HG3 H 1.391 0.000 1 156 26 26 LYS HD2 H 1.693 0.000 1 157 26 26 LYS HD3 H 1.694 0.000 1 158 26 26 LYS HE2 H 2.987 0.000 1 159 26 26 LYS HE3 H 2.987 0.000 1 160 27 27 CYS H H 8.894 0.000 1 161 27 27 CYS HA H 4.782 0.000 1 162 27 27 CYS HB2 H 2.529 0.000 1 163 27 27 CYS HB3 H 2.805 0.000 1 164 28 28 MET H H 8.840 0.000 1 165 28 28 MET HA H 4.759 0.000 1 166 28 28 MET HB2 H 1.870 0.000 1 167 28 28 MET HB3 H 2.068 0.000 1 168 28 28 MET HG2 H 2.408 0.000 1 169 28 28 MET HG3 H 2.452 0.000 1 170 29 29 ASN H H 9.358 0.000 1 171 29 29 ASN HA H 4.313 0.000 1 172 29 29 ASN HB2 H 2.712 0.000 1 173 29 29 ASN HB3 H 2.997 0.000 1 174 29 29 ASN HD21 H 6.904 0.000 1 175 29 29 ASN HD22 H 7.607 0.000 1 176 30 30 LYS H H 8.392 0.000 1 177 30 30 LYS HA H 3.976 0.000 1 178 30 30 LYS HB2 H 2.151 0.000 1 179 30 30 LYS HB3 H 2.232 0.000 1 180 30 30 LYS HG2 H 1.364 0.000 1 181 30 30 LYS HG3 H 1.364 0.000 1 182 30 30 LYS HD2 H 1.676 0.000 1 183 30 30 LYS HD3 H 1.736 0.000 1 184 30 30 LYS HE2 H 3.004 0.000 1 185 30 30 LYS HE3 H 3.005 0.000 1 186 31 31 LYS H H 7.700 0.000 1 187 31 31 LYS HA H 5.005 0.000 1 188 31 31 LYS HB2 H 1.641 0.000 1 189 31 31 LYS HB3 H 1.646 0.000 1 190 31 31 LYS HG2 H 1.394 0.000 1 191 31 31 LYS HG3 H 1.394 0.000 1 192 31 31 LYS HD2 H 1.704 0.000 1 193 31 31 LYS HD3 H 1.707 0.000 1 194 31 31 LYS HE2 H 3.002 0.000 1 195 31 31 LYS HE3 H 3.002 0.000 1 196 32 32 CYS H H 9.092 0.000 1 197 32 32 CYS HA H 5.004 0.000 1 198 32 32 CYS HB2 H 2.699 0.000 1 199 32 32 CYS HB3 H 2.797 0.000 1 200 33 33 LYS H H 9.403 0.000 1 201 33 33 LYS HA H 4.573 0.000 1 202 33 33 LYS HB2 H 1.767 0.000 1 203 33 33 LYS HB3 H 1.928 0.000 1 204 33 33 LYS HG2 H 1.499 0.000 1 205 33 33 LYS HG3 H 1.499 0.000 1 206 33 33 LYS HD2 H 1.688 0.000 1 207 33 33 LYS HD3 H 1.758 0.000 1 208 33 33 LYS HE2 H 3.003 0.000 1 209 33 33 LYS HE3 H 3.001 0.000 1 210 34 34 CYS H H 8.443 0.000 1 211 34 34 CYS HA H 4.760 0.000 1 212 34 34 CYS HB2 H 2.702 0.000 1 213 34 34 CYS HB3 H 3.273 0.000 1 stop_ save_