data_6135 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of conotoxin MrVIB ; _BMRB_accession_number 6135 _BMRB_flat_file_name bmr6135.str _Entry_type original _Submission_date 2004-03-03 _Accession_date 2004-03-08 _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 Daly N. L. . 2 Ekberg J. A. . 3 Thomas L. . . 4 Adams D. J. . 5 Lewis R. J. . 6 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-29 original BMRB . stop_ _Original_release_date 2004-03-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structures of mu O-conotoxins from Conus marmoreus: Inhibitors of TTX-sensitive and TTX-resistant sodium channels in mammalian sensory neurons ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15044438 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Daly N. L. . 2 Ekberg J. A. . 3 Thomas L. . . 4 Adams D. J. . 5 Lewis R. J. . 6 Craik D. J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2004 _Details . loop_ _Keyword 'beta sheet' 'cystine knot' stop_ save_ ################################## # Molecular system description # ################################## save_system_MrVIB _Saveframe_category molecular_system _Mol_system_name 'Mu-O-conotoxin MrVIB' _Abbreviation_common MrVIB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MrVIB $MrVIB stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'Sodium channel inhibitor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MrVIB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MrVIB _Abbreviation_common MrVIB _Molecular_mass 3404.8 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; ACSKKWEYCIVPILGFVYCC PGLICGPFVCV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 SER 4 LYS 5 LYS 6 TRP 7 GLU 8 TYR 9 CYS 10 ILE 11 VAL 12 PRO 13 ILE 14 LEU 15 GLY 16 PHE 17 VAL 18 TYR 19 CYS 20 CYS 21 PRO 22 GLY 23 LEU 24 ILE 25 CYS 26 GLY 27 PRO 28 PHE 29 VAL 30 CYS 31 VAL stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 1RMK 'Solution Structure Of Conotoxin Mrvib' 100.00 31 100.00 100.00 1.01e-08 GenBank AAB34194 'MrVIB=conotoxin [Conus marmoreus, venom, Peptide, 31 aa]' 100.00 31 100.00 100.00 1.01e-08 GenBank AAB34916 'mu-O conotoxin MrVIB precursor [Conus marmoreus]' 100.00 82 100.00 100.00 5.03e-10 SWISS-PROT Q26443 'Mu-O-conotoxin MrVIB precursor (CGX-1002)' 100.00 82 100.00 100.00 5.03e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Tissue $MrVIB 'cone snail' 42752 Eukaryota Metazoa Conus marmoreus venom 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 $MrVIB 'purified from the natural source' . . . . . 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 $MrVIB 1 mM . CD3CN 50 % . H2O 40 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection processing stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.7 loop_ _Task 'data analysis' stop_ _Details 'Eccles, C.' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_E-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 0.2 pH pressure 1 . atm temperature 290 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 0.0 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' DQF-COSY E-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MrVIB _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 H H 7.933 0.002 1 2 1 1 ALA HA H 4.08 0.009 1 3 1 1 ALA HB H 1.443 0.003 1 4 2 2 CYS H H 8.255 0.001 1 5 2 2 CYS HA H 4.826 0.009 1 6 2 2 CYS HB2 H 2.941 0.001 1 7 2 2 CYS HB3 H 3.057 0.001 1 8 3 3 SER H H 9.038 0.003 1 9 3 3 SER HB2 H 3.712 0.004 1 10 3 3 SER HB3 H 3.712 0.004 1 11 4 4 LYS H H 7.589 0.004 1 12 4 4 LYS HA H 3.888 0.004 1 13 4 4 LYS HB2 H 1.62 0.001 1 14 4 4 LYS HB3 H 1.89 0.003 1 15 4 4 LYS HG2 H 1.375 0.002 2 16 4 4 LYS HD2 H 1.485 0.002 1 17 4 4 LYS HD3 H 1.321 0.004 1 18 4 4 LYS HE2 H 2.948 0.001 1 19 5 5 LYS H H 7.762 0.002 1 20 5 5 LYS HA H 3.133 0.002 1 21 5 5 LYS HB2 H 1.27 0.008 2 22 5 5 LYS HG2 H 0.494 0.009 1 23 5 5 LYS HG3 H 0.015 0.009 1 24 5 5 LYS HD2 H 1.203 0.014 2 25 5 5 LYS HE2 H 2.461 0.007 1 26 5 5 LYS HE3 H 2.247 0.007 1 27 5 5 LYS HZ H 7.358 0.001 1 28 6 6 TRP H H 8.924 0.001 1 29 6 6 TRP HA H 4.060 0.005 1 30 6 6 TRP HB2 H 3.660 0.004 1 31 6 6 TRP HB3 H 3.705 0.003 1 32 6 6 TRP HD1 H 6.991 0.002 1 33 6 6 TRP HE3 H 7.420 0.002 1 34 7 7 GLU H H 7.915 0.004 1 35 7 7 GLU HA H 4.343 0.001 1 36 7 7 GLU HB2 H 2.043 0.001 2 37 7 7 GLU HG2 H 2.349 0.001 1 38 7 7 GLU HG3 H 2.249 0.001 1 39 8 8 TYR H H 8.112 0.003 1 40 8 8 TYR HA H 4.993 0.003 1 41 8 8 TYR HB2 H 2.948 0.001 2 42 8 8 TYR HD1 H 7.235 0.001 2 43 8 8 TYR HE1 H 6.712 0.001 2 44 9 9 CYS H H 7.538 0.001 1 45 9 9 CYS HA H 4.713 0.001 1 46 9 9 CYS HB2 H 3.362 0.002 1 47 9 9 CYS HB3 H 3.212 0.005 1 48 10 10 ILE H H 8.287 0.001 1 49 10 10 ILE HA H 4.404 0.001 1 50 11 11 VAL H H 8.002 0.002 1 51 11 11 VAL HA H 4.428 0.001 1 52 11 11 VAL HB H 2.045 0.006 1 53 11 11 VAL HG1 H 0.841 0.009 1 54 11 11 VAL HG2 H 0.841 0.009 1 55 12 12 PRO HA H 4.062 0.001 1 56 12 12 PRO HB2 H 1.837 0.001 1 57 12 12 PRO HB3 H 2.160 0.001 1 58 12 12 PRO HG2 H 1.954 0.003 2 59 12 12 PRO HD2 H 3.677 0.002 1 60 12 12 PRO HD3 H 3.563 0.007 1 61 13 13 ILE H H 7.876 0.002 1 62 13 13 ILE HA H 3.757 0.007 1 63 13 13 ILE HB H 2.025 0.001 1 64 13 13 ILE HG2 H 0.832 0.003 1 65 13 13 ILE HG12 H 1.314 0.001 1 66 13 13 ILE HG13 H 1.155 0.001 1 67 15 15 GLY H H 7.833 0.001 1 68 15 15 GLY HA2 H 3.442 0.001 1 69 15 15 GLY HA3 H 3.997 0.001 1 70 16 16 PHE H H 7.544 0.001 1 71 16 16 PHE HA H 4.683 0.001 1 72 16 16 PHE HB2 H 2.945 0.002 1 73 16 16 PHE HB3 H 2.799 0.001 1 74 16 16 PHE HD1 H 7.092 0.001 2 75 17 17 VAL H H 8.079 0.002 1 76 17 17 VAL HA H 4.006 0.010 1 77 17 17 VAL HB H 1.892 0.009 1 78 17 17 VAL HG1 H 0.685 0.006 1 79 17 17 VAL HG2 H 0.685 0.006 1 80 18 18 TYR H H 7.729 0.004 1 81 18 18 TYR HA H 4.557 0.001 1 82 18 18 TYR HB2 H 3.075 0.001 1 83 18 18 TYR HB3 H 2.907 0.002 1 84 18 18 TYR HD1 H 7.158 0.002 2 85 18 18 TYR HE1 H 6.744 0.001 2 86 19 19 CYS H H 8.182 0.001 1 87 19 19 CYS HA H 4.930 0.001 1 88 19 19 CYS HB2 H 2.434 0.001 1 89 19 19 CYS HB3 H 2.938 0.001 1 90 20 20 CYS HA H 4.671 0.001 1 91 20 20 CYS HB2 H 3.255 0.003 1 92 20 20 CYS HB3 H 2.288 0.003 1 93 21 21 PRO HA H 4.211 0.001 1 94 21 21 PRO HB2 H 1.730 0.001 1 95 21 21 PRO HB3 H 2.241 0.001 1 96 21 21 PRO HG2 H 2.073 0.002 1 97 21 21 PRO HG3 H 1.956 0.002 1 98 21 21 PRO HD2 H 3.863 0.004 1 99 21 21 PRO HD3 H 3.527 0.004 1 100 22 22 GLY H H 8.583 0.001 1 101 22 22 GLY HA2 H 3.435 0.014 1 102 22 22 GLY HA3 H 4.202 0.001 1 103 23 23 LEU H H 7.646 0.002 1 104 23 23 LEU HA H 4.669 0.001 1 105 23 23 LEU HB2 H 1.996 0.012 1 106 23 23 LEU HB3 H 1.053 0.006 1 107 23 23 LEU HD1 H 0.648 0.002 1 108 23 23 LEU HD2 H 0.489 0.002 1 109 23 23 LEU HG H 1.174 0.088 1 110 24 24 ILE H H 8.183 0.001 1 111 24 24 ILE HA H 4.413 0.006 1 112 24 24 ILE HB H 1.611 0.002 1 113 24 24 ILE HG2 H 0.752 0.003 1 114 25 25 CYS H H 8.672 0.004 1 115 25 25 CYS HA H 4.567 0.006 1 116 25 25 CYS HB2 H 3.000 0.009 1 117 25 25 CYS HB3 H 2.930 0.008 1 118 26 26 GLY H H 8.429 0.002 1 119 26 26 GLY HA2 H 3.629 0.004 1 120 26 26 GLY HA3 H 4.382 0.008 1 121 27 27 PRO HA H 4.524 0.001 1 122 27 27 PRO HB2 H 2.399 0.001 1 123 27 27 PRO HB3 H 1.777 0.003 1 124 27 27 PRO HG2 H 2.063 0.005 1 125 27 27 PRO HG3 H 1.958 0.006 1 126 27 27 PRO HD2 H 3.626 0.002 1 127 27 27 PRO HD3 H 3.626 0.002 1 128 28 28 PHE H H 8.197 0.002 1 129 28 28 PHE HA H 3.883 0.005 1 130 28 28 PHE HB2 H 3.547 0.004 2 131 28 28 PHE HD1 H 7.299 0.001 2 132 28 28 PHE HE1 H 7.336 0.002 2 133 29 29 VAL H H 6.790 0.002 1 134 29 29 VAL HA H 4.902 0.003 1 135 29 29 VAL HB H 1.579 0.007 1 136 29 29 VAL HG1 H 0.718 0.005 1 137 29 29 VAL HG2 H 0.628 0.005 1 138 30 30 CYS H H 8.508 0.001 1 139 30 30 CYS HA H 4.894 0.006 1 140 30 30 CYS HB2 H 2.440 0.001 1 141 30 30 CYS HB3 H 3.021 0.001 1 142 31 31 VAL H H 9.464 0.003 1 143 31 31 VAL HA H 4.184 0.004 1 144 31 31 VAL HB H 2.083 0.004 1 145 31 31 VAL HG1 H 0.800 0.005 1 146 31 31 VAL HG2 H 0.743 0.002 1 stop_ save_