data_7177 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of alpha-conotoxin Vc1.1 ; _BMRB_accession_number 7177 _BMRB_flat_file_name bmr7177.str _Entry_type original _Submission_date 2006-06-21 _Accession_date 2006-07-14 _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 Clark R. J. . 2 Fischer H. . . 3 Nevin S. T. . 4 Adams D. J. . 5 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" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2006-10-30 original BMRB . stop_ _Original_release_date 2006-07-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The synthesis, structural chracterisation and receptor specificity of the alpha-conotoxin Vc1.1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16754662 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clark R. J. . 2 Fischer H. . . 3 Nevin S. T. . 4 Adams D. J. . 5 Craik D. J. . stop_ _Journal_abbreviation 'J Biol. Chem.' _Journal_volume 32 _Journal_issue 281 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 23254 _Page_last 23263 _Year 2006 _Details . loop_ _Keyword alpha-conotoxin alpha-helix 'amidated C-terminus' 'disulfide bonds' stop_ save_ ################################## # Molecular system description # ################################## save_systemVc1A _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin Vc1A' _Abbreviation_common 'Alpha-conotoxin Vc1A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Alpha-conotoxin Vc1A' $Vc1A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bond' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Vc1A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alpha-conotoxin Vc1A' _Abbreviation_common 'Alpha-conotoxin Vc1A' _Molecular_mass . _Mol_thiol_state 'all disulfide bond' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GCCSDPRCNYDHPEICX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 CYS 4 4 SER 5 5 ASP 6 6 PRO 7 7 ARG 8 8 CYS 9 9 ASN 10 10 TYR 11 11 ASP 12 12 HIS 13 13 PRO 14 14 GLU 15 15 ILE 16 16 CYS 17 17 NH2 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 2H8S 'Solution Structure Of Alpha-Conotoxin Vc1.1' 93.75 16 100.00 100.00 1.46e+00 SWISS-PROT P69747 'Alpha-conotoxin Vc1A precursor (Alpha-Vc1A) (ACV1) (Vc1.1)' 93.75 66 100.00 100.00 1.02e-01 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 Jun 20 13:59:18 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 $Vc1A . . . . . . 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 $Vc1A 'chemical synthsis' . . . . . 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 $Vc1A 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.5 loop_ _Task collection processing stop_ _Details Bruker save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.110 loop_ _Task 'data analysis' stop_ _Details 'Goddard and Kneller' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guntert 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 AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_E-COSY_4 _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 . pH pressure 1 . atm temperature 280 . 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 . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D NOESY' '2D TOCSY' 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 'Alpha-conotoxin Vc1A' _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 GLY HA2 H 3.561 0.002 2 2 . 2 CYS HA H 4.180 0.001 1 3 . 2 CYS HB2 H 2.274 0.003 1 4 . 2 CYS HB3 H 2.910 0.001 1 5 . 2 CYS H H 8.637 0.002 1 6 . 3 CYS HA H 4.182 0.000 1 7 . 3 CYS HB2 H 2.425 0.069 1 8 . 3 CYS HB3 H 3.056 0.003 1 9 . 3 CYS H H 8.484 0.002 1 10 . 4 SER HA H 4.178 0.004 1 11 . 4 SER HB2 H 3.623 0.002 1 12 . 4 SER HB3 H 3.714 0.004 1 13 . 4 SER H H 7.633 0.003 1 14 . 5 ASP HA H 4.925 0.003 1 15 . 5 ASP HB2 H 2.507 0.004 1 16 . 5 ASP HB3 H 2.895 0.000 1 17 . 5 ASP H H 7.760 0.005 1 18 . 6 PRO HA H 3.966 0.001 1 19 . 6 PRO HB2 H 1.663 0.004 1 20 . 6 PRO HB3 H 2.055 0.002 1 21 . 6 PRO HD2 H 3.583 0.002 1 22 . 6 PRO HD3 H 3.795 0.002 1 23 . 6 PRO HG2 H 1.731 0.002 1 24 . 6 PRO HG3 H 1.827 0.001 1 25 . 7 ARG HA H 3.845 0.003 1 26 . 7 ARG HE H 6.986 0.001 1 27 . 7 ARG H H 7.774 0.003 1 28 . 7 ARG HB2 H 1.560 0.002 2 29 . 7 ARG HD2 H 2.892 0.001 2 30 . 7 ARG HG2 H 1.342 0.002 2 31 . 8 CYS HA H 4.135 0.001 1 32 . 8 CYS HB2 H 2.942 0.003 1 33 . 8 CYS HB3 H 3.960 0.006 1 34 . 8 CYS H H 7.717 0.005 1 35 . 9 ASN HA H 4.119 0.002 1 36 . 9 ASN HB2 H 2.576 0.003 1 37 . 9 ASN HB3 H 2.623 0.019 1 38 . 9 ASN H H 8.705 0.005 1 39 . 10 TYR HA H 3.808 0.002 1 40 . 10 TYR HB2 H 2.728 0.002 1 41 . 10 TYR HB3 H 2.889 0.002 1 42 . 10 TYR H H 7.714 0.002 1 43 . 10 TYR HD2 H 6.791 0.003 3 44 . 10 TYR HE2 H 6.484 0.001 3 45 . 11 ASP HA H 4.184 0.003 1 46 . 11 ASP HB2 H 2.322 0.007 1 47 . 11 ASP HB3 H 2.567 0.003 1 48 . 11 ASP H H 7.463 0.001 1 49 . 12 HIS HA H 4.850 0.001 1 50 . 12 HIS HB2 H 2.728 0.002 1 51 . 12 HIS HB3 H 2.920 0.002 1 52 . 12 HIS HD2 H 8.427 0.001 1 53 . 12 HIS HE1 H 7.165 0.004 1 54 . 12 HIS H H 7.562 0.001 1 55 . 13 PRO HA H 4.195 0.002 1 56 . 13 PRO HD2 H 3.065 0.004 1 57 . 13 PRO HD3 H 3.190 0.002 1 58 . 13 PRO HB2 H 1.970 0.001 2 59 . 13 PRO HG2 H 1.636 0.005 2 60 . 14 GLU HA H 3.924 0.001 1 61 . 14 GLU HB2 H 1.781 0.001 1 62 . 14 GLU HB3 H 1.832 0.006 1 63 . 14 GLU HG2 H 2.149 0.004 1 64 . 14 GLU HG3 H 2.264 0.005 1 65 . 14 GLU H H 8.613 0.001 1 66 . 15 ILE HA H 3.926 0.001 1 67 . 15 ILE HB H 1.622 0.006 1 68 . 15 ILE HG12 H 0.847 0.006 1 69 . 15 ILE HG13 H 1.332 0.004 1 70 . 15 ILE H H 7.170 0.007 1 71 . 15 ILE HD1 H 0.463 0.004 1 72 . 15 ILE HG2 H 0.564 0.003 1 73 . 16 CYS HA H 4.542 0.004 1 74 . 16 CYS HB2 H 2.342 0.008 1 75 . 16 CYS HB3 H 2.992 0.004 1 76 . 16 CYS H H 7.781 0.005 1 stop_ save_