data_30405 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the omega conotoxin MoVIB from Conus moncuri ; _BMRB_accession_number 30405 _BMRB_flat_file_name bmr30405.str _Entry_type original _Submission_date 2018-02-11 _Accession_date 2018-02-11 _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 Rosengren K. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 164 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-07 update BMRB 'update entry citation' 2018-03-05 original author 'original release' stop_ _Original_release_date 2018-02-28 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel analgesic omega-conotoxins from the vermivorous cone snail Conus moncuri provide new insights into the evolution of conopeptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30194442 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sousa S. R. . 2 McArthur J. R. . 3 Brust A. . . 4 Bhola R. F. . 5 Rosengren K. J. . 6 Ragnarsson L. . . 7 Dutertre S. . . 8 Alewood P. F. . 9 Christie M. J. . 10 Adams D. J. . 11 Vetter I. . . 12 Lewis R. J. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 8 _Journal_issue 1 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13397 _Page_last 13397 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conotoxin MoVIB' _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 3506.154 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; CKPXGSKCSXSMRDCCTTCI SYTKRCRKYY ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 LYS 3 PRO 4 HYP 5 GLY 6 SER 7 LYS 8 CYS 9 SER 10 HYP 11 SER 12 MET 13 ARG 14 ASP 15 CYS 16 CYS 17 THR 18 THR 19 CYS 20 ILE 21 SER 22 TYR 23 THR 24 LYS 25 ARG 26 CYS 27 ARG 28 LYS 29 TYR 30 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_HYP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-HYDROXYPROLINE _BMRB_code HYP _PDB_code HYP _Standard_residue_derivative . _Molecular_mass 131.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OD1 OD1 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HD22 HD22 H . 0 . ? HD23 HD23 H . 0 . ? HD1 HD1 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG OD1 ? ? SING CG HG ? ? SING CD HD22 ? ? SING CD HD23 ? ? SING OD1 HD1 ? ? SING OXT HXT ? ? stop_ 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 'Conus moncuri' 6490 Eukaryota Metazoa Conus . 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 mg/mL conotoxin MoVIB, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2 mg/mL conotoxin MoVIB, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 900 _Details 'equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-13C_ECOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C ECOSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 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 . M pH 5.0 . 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 water H 1 'methylene protons' ppm 4.773 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C ECOSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 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 CYS HA H 4.500 0.000 . 2 1 1 CYS HB2 H 3.181 0.001 . 3 1 1 CYS HB3 H 2.984 0.001 . 4 2 2 LYS H H 9.382 0.000 . 5 2 2 LYS HA H 4.649 0.000 . 6 2 2 LYS HB2 H 1.835 0.001 . 7 2 2 LYS HB3 H 1.764 0.001 . 8 2 2 LYS HG2 H 1.490 0.001 . 9 2 2 LYS HG3 H 1.377 0.001 . 10 3 3 PRO HA H 4.677 0.000 . 11 3 3 PRO HB2 H 2.419 0.001 . 12 3 3 PRO HB3 H 1.989 0.001 . 13 3 3 PRO HG2 H 2.163 0.001 . 14 3 3 PRO HG3 H 1.900 0.000 . 15 3 3 PRO HD2 H 3.983 0.001 . 16 3 3 PRO HD3 H 3.730 0.001 . 17 4 4 HYP HA H 3.922 0.001 . 18 4 4 HYP HB2 H 1.970 0.001 . 19 4 4 HYP HB3 H 1.970 0.001 . 20 4 4 HYP HD22 H 3.670 0.001 . 21 4 4 HYP HD23 H 3.670 0.001 . 22 4 4 HYP HG H 4.360 0.000 . 23 5 5 GLY H H 8.856 0.000 . 24 5 5 GLY HA2 H 3.581 0.000 . 25 5 5 GLY HA3 H 4.436 0.000 . 26 6 6 SER H H 7.462 0.000 . 27 6 6 SER HA H 4.366 0.000 . 28 6 6 SER HB2 H 3.835 0.001 . 29 6 6 SER HB3 H 3.693 0.001 . 30 7 7 LYS H H 8.634 0.001 . 31 7 7 LYS HA H 4.741 0.000 . 32 7 7 LYS HB2 H 1.806 0.001 . 33 7 7 LYS HB3 H 1.715 0.001 . 34 7 7 LYS HG2 H 1.599 0.000 . 35 7 7 LYS HG3 H 1.442 0.001 . 36 8 8 CYS H H 8.352 0.000 . 37 8 8 CYS HA H 5.045 0.000 . 38 8 8 CYS HB2 H 3.244 0.001 . 39 8 8 CYS HB3 H 2.706 0.001 . 40 9 9 SER H H 8.915 0.001 . 41 9 9 SER HA H 4.993 0.000 . 42 9 9 SER HB2 H 3.788 0.001 . 43 9 9 SER HB3 H 3.705 0.001 . 44 10 10 HYP HA H 4.337 0.000 . 45 10 10 HYP HB2 H 2.343 0.000 . 46 10 10 HYP HB3 H 2.204 0.000 . 47 10 10 HYP HD22 H 4.132 0.000 . 48 10 10 HYP HD23 H 3.659 0.000 . 49 10 10 HYP HG H 4.557 0.000 . 50 11 11 SER H H 8.256 0.000 . 51 11 11 SER HA H 4.211 0.000 . 52 11 11 SER HB2 H 3.886 0.001 . 53 11 11 SER HB3 H 3.886 0.001 . 54 12 12 MET H H 7.473 0.001 . 55 12 12 MET HA H 4.419 0.000 . 56 12 12 MET HB2 H 2.069 0.001 . 57 12 12 MET HB3 H 2.069 0.001 . 58 12 12 MET HG2 H 2.605 0.001 . 59 12 12 MET HG3 H 2.463 0.001 . 60 12 12 MET HE H 2.088 0.000 . 61 13 13 ARG H H 7.872 0.001 . 62 13 13 ARG HA H 4.211 0.000 . 63 13 13 ARG HB2 H 2.031 0.001 . 64 13 13 ARG HB3 H 1.782 0.001 . 65 13 13 ARG HG2 H 1.615 0.001 . 66 13 13 ARG HG3 H 1.615 0.001 . 67 13 13 ARG HD2 H 3.217 0.001 . 68 13 13 ARG HD3 H 3.217 0.001 . 69 13 13 ARG HE H 7.160 0.000 . 70 14 14 ASP H H 8.231 0.001 . 71 14 14 ASP HA H 4.695 0.000 . 72 14 14 ASP HB2 H 2.990 0.001 . 73 14 14 ASP HB3 H 2.403 0.001 . 74 15 15 CYS H H 8.293 0.001 . 75 15 15 CYS HA H 4.647 0.000 . 76 15 15 CYS HB2 H 2.840 0.002 . 77 15 15 CYS HB3 H 2.404 0.003 . 78 16 16 CYS H H 9.057 0.001 . 79 16 16 CYS HA H 4.568 0.000 . 80 16 16 CYS HB2 H 3.309 0.001 . 81 16 16 CYS HB3 H 2.926 0.004 . 82 17 17 THR H H 8.325 0.001 . 83 17 17 THR HA H 4.324 0.007 . 84 17 17 THR HB H 4.138 0.001 . 85 17 17 THR HG2 H 0.818 0.001 . 86 18 18 THR H H 9.155 0.000 . 87 18 18 THR HA H 4.340 0.000 . 88 18 18 THR HB H 4.062 0.001 . 89 18 18 THR HG2 H 1.015 0.000 . 90 19 19 CYS H H 8.248 0.000 . 91 19 19 CYS HA H 4.659 0.000 . 92 19 19 CYS HB2 H 3.152 0.001 . 93 19 19 CYS HB3 H 2.804 0.001 . 94 20 20 ILE H H 8.180 0.000 . 95 20 20 ILE HA H 4.084 0.000 . 96 20 20 ILE HB H 2.328 0.001 . 97 20 20 ILE HG12 H 1.606 0.001 . 98 20 20 ILE HG13 H 1.232 0.001 . 99 20 20 ILE HG2 H 0.893 0.001 . 100 20 20 ILE HD1 H 0.802 0.001 . 101 21 21 SER H H 8.802 0.000 . 102 21 21 SER HA H 4.011 0.000 . 103 21 21 SER HB2 H 3.903 0.001 . 104 21 21 SER HB3 H 3.903 0.001 . 105 22 22 TYR H H 7.671 0.005 . 106 22 22 TYR HA H 4.437 0.000 . 107 22 22 TYR HB2 H 3.206 0.001 . 108 22 22 TYR HB3 H 2.995 0.001 . 109 22 22 TYR HD1 H 7.134 0.001 . 110 22 22 TYR HD2 H 7.134 0.001 . 111 22 22 TYR HE1 H 6.867 0.001 . 112 22 22 TYR HE2 H 6.867 0.001 . 113 23 23 THR H H 6.809 0.001 . 114 23 23 THR HA H 4.285 0.000 . 115 23 23 THR HB H 4.183 0.001 . 116 23 23 THR HG2 H 1.120 0.001 . 117 24 24 LYS H H 8.589 0.001 . 118 24 24 LYS HA H 3.678 0.000 . 119 24 24 LYS HB2 H 2.423 0.001 . 120 24 24 LYS HB3 H 2.056 0.001 . 121 24 24 LYS HG2 H 1.465 0.001 . 122 24 24 LYS HG3 H 1.409 0.001 . 123 25 25 ARG H H 7.167 0.001 . 124 25 25 ARG HA H 5.368 0.001 . 125 25 25 ARG HB2 H 1.483 0.001 . 126 25 25 ARG HB3 H 1.227 0.001 . 127 25 25 ARG HG2 H 1.573 0.001 . 128 25 25 ARG HG3 H 1.467 0.001 . 129 25 25 ARG HD2 H 3.122 0.000 . 130 25 25 ARG HD3 H 2.991 0.000 . 131 26 26 CYS H H 8.583 0.001 . 132 26 26 CYS HA H 4.963 0.000 . 133 26 26 CYS HB2 H 3.505 0.001 . 134 26 26 CYS HB3 H 2.601 0.001 . 135 27 27 ARG H H 8.919 0.000 . 136 27 27 ARG HA H 4.074 0.000 . 137 27 27 ARG HB2 H 1.768 0.000 . 138 27 27 ARG HB3 H 1.661 0.000 . 139 27 27 ARG HG2 H 1.781 0.000 . 140 27 27 ARG HG3 H 1.654 0.000 . 141 27 27 ARG HD2 H 3.089 0.000 . 142 27 27 ARG HD3 H 2.987 0.000 . 143 27 27 ARG HE H 7.038 0.000 . 144 28 28 LYS H H 8.937 0.000 . 145 28 28 LYS HA H 4.183 0.000 . 146 28 28 LYS HB2 H 1.813 0.000 . 147 28 28 LYS HB3 H 1.718 0.000 . 148 28 28 LYS HG2 H 1.306 0.000 . 149 28 28 LYS HG3 H 1.306 0.000 . 150 29 29 TYR H H 8.433 0.000 . 151 29 29 TYR HA H 4.309 0.000 . 152 29 29 TYR HB2 H 3.055 0.001 . 153 29 29 TYR HB3 H 2.705 0.001 . 154 29 29 TYR HD1 H 7.145 0.001 . 155 29 29 TYR HD2 H 7.145 0.001 . 156 29 29 TYR HE1 H 6.715 0.001 . 157 29 29 TYR HE2 H 6.715 0.001 . 158 30 30 TYR H H 7.781 0.001 . 159 30 30 TYR HA H 4.322 0.000 . 160 30 30 TYR HB2 H 3.115 0.001 . 161 30 30 TYR HB3 H 2.872 0.001 . 162 30 30 TYR HD1 H 7.130 0.000 . 163 30 30 TYR HD2 H 7.130 0.000 . 164 30 30 TYR HE1 H 6.777 0.000 . stop_ save_