data_4500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; w-conotoxin MVIIC from Conus magus ; _BMRB_accession_number 4500 _BMRB_flat_file_name bmr4500.str _Entry_type original _Submission_date 1999-05-21 _Accession_date 1999-12-06 _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 Nielsen K. J. . 2 Adams D. . . 3 Thomas L. . . 4 Bond T. . . 5 Alewood P. F. . 6 Craik D. J. . 7 Lewis R. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 155 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-10 update BMRB 'Updating non-standard residue' 2008-03-24 update BMRB . 2000-07-21 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure-Activity relationships of w-conotoxins MVIIA, MVIIC and 14 loop splice hybrids at N- and P/Q-type calcium channel ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99303703 _PubMed_ID 10373375 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nielsen K. J. . 2 Adams D. . . 3 Thomas L. . . 4 Bond T. . . 5 Alewood P. F. . 6 Craik D. J. . 7 Lewis R. J. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of Molecular Biology' _Journal_volume 289 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1405 _Page_last 1421 _Year 1999 _Details . loop_ _Keyword 'voltage-sensitive calcium channel antagonist' 'peptide hybrids' stop_ save_ ################################## # Molecular system description # ################################## save_system_w-conotoxin_MVIIC _Saveframe_category molecular_system _Mol_system_name 'w-conotoxin MVIIC' _Abbreviation_common 'w-conotoxin MVIIC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'w-conotoxin MVIIC' $w-conotoxin_MVIIC stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_w-conotoxin_MVIIC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'w-conotoxin MVIIC' _Abbreviation_common 'w-conotoxin MVIIC' _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; CKGKGAPCRKTMYDCCSGSC GRRGKCX ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 LYS 3 GLY 4 LYS 5 GLY 6 ALA 7 PRO 8 CYS 9 ARG 10 LYS 11 THR 12 MET 13 TYR 14 ASP 15 CYS 16 CYS 17 SER 18 GLY 19 SER 20 CYS 21 GLY 22 ARG 23 ARG 24 GLY 25 LYS 26 CYS 27 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-11 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 1CNN "Omega-Conotoxin Mviic From Conus Magus" 96.30 27 100.00 100.00 2.02e-07 PDB 1OMN "Solution Structure Of Omega-Conotoxin Mviic, A High Affinity Of P-Type Calcium Channels, Using 1h Nmr Spectroscopy And Complete" 96.30 27 100.00 100.00 2.02e-07 PDB 1V4Q "Three-Dimensional Solution Structure Of The Analogue Peptide Of Omega-Conotoxin Mviic" 51.85 27 100.00 100.00 5.41e+00 GB AAB22674 "omega-CgTx-MVIIC, partial [Conus magus]" 96.30 29 100.00 100.00 1.98e-07 SP P0C831 "RecName: Full=Omega-conotoxin-like S6.6; Flags: Precursor" 96.30 72 100.00 100.00 1.98e-08 SP P37300 "RecName: Full=Omega-conotoxin MVIIC; AltName: Full=SNX-230; Flags: Precursor" 96.30 29 100.00 100.00 1.98e-07 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 14:21:55 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Organ $w-conotoxin_MVIIC 'cone snail' 6492 Eukaryota Metazoa Conus magus 'venom duct' 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 $w-conotoxin_MVIIC 'chemical synthesis' . . . . . 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 $w-conotoxin_MVIIC . mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_E-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ save_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _BMRB_pulse_sequence_accession_number . _Details . 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 . n/a temperature 293 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _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 . H 1 . ppm . . . . . . 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_chem_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference_one _Mol_system_component_name 'w-conotoxin MVIIC' _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 CYS HA H 4.61 0.1 1 2 . 1 CYS HB2 H 3.27 0.1 1 3 . 1 CYS HB3 H 3.08 0.1 1 4 . 2 LYS H H 9.34 0.1 1 5 . 2 LYS HA H 4.53 0.1 1 6 . 2 LYS HB2 H 1.83 0.1 1 7 . 2 LYS HB3 H 1.92 0.1 1 8 . 2 LYS HG2 H 1.39 0.1 1 9 . 2 LYS HG3 H 1.39 0.1 1 10 . 2 LYS HD2 H 1.55 0.1 2 11 . 2 LYS HD3 H 1.66 0.1 2 12 . 2 LYS HE2 H 3.03 0.1 1 13 . 2 LYS HE3 H 3.03 0.1 1 14 . 3 GLY H H 8.96 0.1 1 15 . 3 GLY HA2 H 3.81 0.1 2 16 . 3 GLY HA3 H 4.06 0.1 2 17 . 4 LYS H H 8.27 0.1 1 18 . 4 LYS HA H 3.73 0.1 1 19 . 4 LYS HB2 H 1.69 0.1 2 20 . 4 LYS HB3 H 1.78 0.1 2 21 . 4 LYS HG2 H 1.49 0.1 1 22 . 4 LYS HG3 H 1.49 0.1 1 23 . 4 LYS HD2 H 1.33 0.1 1 24 . 4 LYS HD3 H 1.33 0.1 1 25 . 4 LYS HE2 H 2.99 0.1 1 26 . 4 LYS HE3 H 2.99 0.1 1 27 . 4 LYS HZ H 7.57 0.1 2 28 . 5 GLY H H 8.99 0.1 1 29 . 5 GLY HA2 H 4.33 0.1 2 30 . 5 GLY HA3 H 3.58 0.1 2 31 . 6 ALA H H 7.84 0.1 2 32 . 6 ALA HA H 4.66 0.1 2 33 . 6 ALA HB H 1.40 0.1 1 34 . 7 PRO HA H 5.12 0.1 1 35 . 7 PRO HB2 H 2.43 0.1 2 36 . 7 PRO HB3 H 2.03 0.1 2 37 . 7 PRO HD2 H 4.01 0.1 2 38 . 7 PRO HD3 H 3.84 0.1 2 39 . 8 CYS H H 8.67 0.1 2 40 . 8 CYS HA H 5.03 0.1 2 41 . 8 CYS HB2 H 3.37 0.1 1 42 . 8 CYS HB3 H 2.98 0.1 1 43 . 9 ARG H H 8.69 0.1 1 44 . 9 ARG HA H 4.46 0.1 1 45 . 9 ARG HB2 H 1.83 0.1 1 46 . 9 ARG HB3 H 1.83 0.1 1 47 . 9 ARG HG2 H 1.66 0.1 1 48 . 9 ARG HG3 H 1.66 0.1 1 49 . 9 ARG HD2 H 3.20 0.1 1 50 . 9 ARG HD3 H 3.20 0.1 1 51 . 9 ARG HH11 H 7.40 0.1 1 52 . 9 ARG HH12 H 7.40 0.1 1 53 . 9 ARG HH21 H 7.40 0.1 1 54 . 9 ARG HH22 H 7.40 0.1 1 55 . 10 LYS H H 8.89 0.1 1 56 . 10 LYS HA H 3.97 0.1 1 57 . 10 LYS HB2 H 1.84 0.1 1 58 . 10 LYS HB3 H 1.84 0.1 1 59 . 10 LYS HG2 H 1.39 0.1 1 60 . 10 LYS HG3 H 1.39 0.1 1 61 . 10 LYS HD2 H 1.47 0.1 2 62 . 10 LYS HD3 H 1.68 0.1 2 63 . 10 LYS HE2 H 2.99 0.1 1 64 . 10 LYS HE3 H 2.99 0.1 1 65 . 10 LYS HZ H 7.58 0.1 1 66 . 11 THR H H 7.86 0.1 1 67 . 11 THR HA H 4.08 0.1 1 68 . 11 THR HB H 4.38 0.1 1 69 . 11 THR HG2 H 1.18 0.1 1 70 . 12 MET H H 7.73 0.1 1 71 . 12 MET HA H 4.41 0.1 1 72 . 12 MET HB2 H 1.88 0.1 2 73 . 12 MET HB3 H 1.93 0.1 2 74 . 12 MET HG2 H 2.29 0.1 2 75 . 12 MET HG3 H 2.35 0.1 2 76 . 13 TYR H H 8.17 0.1 1 77 . 13 TYR HA H 4.61 0.1 1 78 . 13 TYR HB2 H 2.91 0.1 1 79 . 13 TYR HB3 H 3.31 0.1 1 80 . 13 TYR HD1 H 7.11 0.1 1 81 . 13 TYR HD2 H 7.11 0.1 1 82 . 13 TYR HE1 H 6.83 0.1 1 83 . 13 TYR HE2 H 6.83 0.1 1 84 . 14 ASP H H 8.16 0.1 1 85 . 14 ASP HA H 4.79 0.1 1 86 . 14 ASP HB2 H 2.98 0.1 1 87 . 14 ASP HB3 H 2.61 0.1 1 88 . 15 CYS H H 8.68 0.1 1 89 . 15 CYS HA H 4.96 0.1 1 90 . 15 CYS HB2 H 3.18 0.1 1 91 . 15 CYS HB3 H 2.76 0.1 1 92 . 16 CYS H H 9.93 0.1 1 93 . 16 CYS HA H 4.46 0.1 1 94 . 16 CYS HB2 H 3.24 0.1 1 95 . 16 CYS HB3 H 2.82 0.1 1 96 . 17 SER H H 8.61 0.1 1 97 . 17 SER HA H 4.55 0.1 1 98 . 17 SER HB2 H 3.69 0.1 2 99 . 17 SER HB3 H 3.79 0.1 2 100 . 18 GLY H H 8.43 0.1 1 101 . 18 GLY HA2 H 4.19 0.1 2 102 . 18 GLY HA3 H 3.82 0.1 2 103 . 19 SER H H 8.35 0.1 1 104 . 19 SER HA H 4.69 0.1 1 105 . 19 SER HB2 H 3.72 0.1 1 106 . 19 SER HB3 H 3.80 0.1 1 107 . 20 CYS H H 8.85 0.1 1 108 . 20 CYS HA H 4.75 0.1 1 109 . 20 CYS HB2 H 3.06 0.1 1 110 . 20 CYS HB3 H 2.77 0.1 1 111 . 21 GLY H H 7.96 0.1 1 112 . 21 GLY HA2 H 4.33 0.1 2 113 . 21 GLY HA3 H 4.14 0.1 2 114 . 22 ARG H H 8.85 0.1 2 115 . 22 ARG HA H 4.09 0.1 1 116 . 22 ARG HB2 H 1.92 0.1 1 117 . 22 ARG HB3 H 1.92 0.1 1 118 . 22 ARG HG2 H 1.72 0.1 1 119 . 22 ARG HG3 H 1.72 0.1 1 120 . 22 ARG HD2 H 3.24 0.1 1 121 . 22 ARG HD3 H 3.24 0.1 1 122 . 22 ARG HH11 H 7.32 0.1 1 123 . 22 ARG HH12 H 7.32 0.1 1 124 . 22 ARG HH21 H 7.32 0.1 1 125 . 22 ARG HH22 H 7.32 0.1 1 126 . 23 ARG H H 8.44 0.1 1 127 . 23 ARG HA H 4.44 0.1 1 128 . 23 ARG HB2 H 2.04 0.1 1 129 . 23 ARG HB3 H 1.76 0.1 1 130 . 23 ARG HG2 H 1.63 0.1 2 131 . 23 ARG HG3 H 1.67 0.1 2 132 . 23 ARG HD2 H 3.21 0.1 1 133 . 23 ARG HD3 H 3.21 0.1 1 134 . 23 ARG HH11 H 7.31 0.1 1 135 . 23 ARG HH12 H 7.31 0.1 1 136 . 23 ARG HH21 H 7.31 0.1 1 137 . 23 ARG HH22 H 7.31 0.1 1 138 . 24 GLY H H 8.27 0.1 1 139 . 24 GLY HA2 H 4.04 0.1 2 140 . 24 GLY HA3 H 3.73 0.1 2 141 . 25 LYS H H 7.14 0.1 1 142 . 25 LYS HA H 5.26 0.1 1 143 . 25 LYS HB2 H 1.47 0.1 1 144 . 25 LYS HB3 H 1.36 0.1 1 145 . 25 LYS HG2 H 1.16 0.1 1 146 . 25 LYS HG3 H 1.16 0.1 1 147 . 25 LYS HD2 H 1.26 0.1 2 148 . 25 LYS HD3 H 1.61 0.1 2 149 . 25 LYS HE2 H 2.93 0.1 1 150 . 25 LYS HE3 H 2.93 0.1 1 151 . 25 LYS HZ H 7.51 0.1 1 152 . 26 CYS H H 9.01 0.1 1 153 . 26 CYS HA H 4.69 0.1 1 154 . 26 CYS HB2 H 3.26 0.1 1 155 . 26 CYS HB3 H 3.16 0.1 1 stop_ save_