data_5585 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isolation, structure and activity of GID, a novel alpha4/7-conotoxin with an extended N-terminal sequence ; _BMRB_accession_number 5585 _BMRB_flat_file_name bmr5585.str _Entry_type original _Submission_date 2002-11-12 _Accession_date 2002-11-13 _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 Nicke A. C. . 2 Loughnan M. L. . 3 Millard E. L. . 4 Alewood P. F. . 5 Adams D. J. . 6 Daly N. L. . 7 Craik D. J. . 8 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" 90 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2002-11-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Isolation, Structure, and Activity of GID, a Novel Alpha 4/7-conotoxin with an Extended N-terminal Sequence ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 22439744 _PubMed_ID 12419800 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nicke A. C. . 2 Loughnan M. L. . 3 Millard E. L. . 4 Alewood P. F. . 5 Adams D. J. . 6 Daly N. L. . 7 Craik D. J. . 8 Lewis R. J. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3137 _Page_last 3144 _Year 2003 _Details . loop_ _Keyword Alpha-helix Conotoxin stop_ save_ ################################## # Molecular system description # ################################## save_system_alpha-GID _Saveframe_category molecular_system _Mol_system_name 'alpha-conotoxin GID' _Abbreviation_common alpha-GID _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-conotoxin GID' $GID stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Biological_function 'neuronal nACh receptor antagonist' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GID _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-conotoxin GID' _Abbreviation_common GID _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; IRDXCCSNPACRVNNXHVC ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ARG 3 ASP 4 CGU 5 CYS 6 CYS 7 SER 8 ASN 9 PRO 10 ALA 11 CYS 12 ARG 13 VAL 14 ASN 15 ASN 16 HYP 17 HIS 18 VAL 19 CYS stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-01-16 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 1MTQ 'A Chain A, Three-Dimensional SolutionStructure Of Alpha-Conotoxin Gid By Nmr Spectroscopy' 100.00 19 100 100 0.007 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_CGU _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'GAMMA-CARBOXY-GLUTAMIC ACID' _BMRB_code . _PDB_code CGU _Standard_residue_derivative . _Molecular_mass 191.139 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 25 13:28:03 2011 ; 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 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? OE11 OE11 O . 0 . ? OE12 OE12 O . 0 . ? OE21 OE21 O . 0 . ? OE22 OE22 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG H . 0 . ? HE12 HE12 H . 0 . ? HE22 HE22 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 H ? ? SING N HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD1 ? ? SING CG CD2 ? ? SING CG HG ? ? DOUB CD1 OE11 ? ? SING CD1 OE12 ? ? DOUB CD2 OE21 ? ? SING CD2 OE22 ? ? SING OE12 HE12 ? ? SING OE22 HE22 ? ? stop_ save_ 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 _Details $GID 'geography cone' 6491 Eukaryota Metazoa Conus Geographus 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 $GID '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 $GID 2.5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version 1.3.7 loop_ _Task 'data analysis' stop_ _Details 'Xia and Bartels' save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task 'structure solution' stop_ _Details Guentert save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task refinement stop_ _Details 'Brunger et al.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 750 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model ARX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _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 'ionic strength' 0 . M pH 2.8 0.1 n/a pressure 1 . atm temperature 287 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_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 _Mol_system_component_name 'alpha-conotoxin GID' _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 ILE HA H 4.026 0.002 1 2 . 1 ILE HB H 2.139 0.016 1 3 . 1 ILE HG2 H 1.112 0.002 1 4 . 1 ILE HG12 H 1.682 0.002 1 5 . 1 ILE HG13 H 1.401 0.002 1 6 . 1 ILE HD1 H 1.182 0.002 1 7 . 2 ARG H H 8.968 0.004 1 8 . 2 ARG HA H 4.511 0.003 1 9 . 2 ARG HB2 H 2.000 0.009 2 10 . 2 ARG HB3 H 1.955 0.002 2 11 . 2 ARG HG2 H 1.774 0.002 2 12 . 3 ASP HA H 4.815 0.004 1 13 . 3 ASP HB2 H 3.106 0.007 1 14 . 3 ASP HB3 H 3.011 0.011 1 15 . 4 CGU HA H 4.431 0.003 1 16 . 4 CGU H H 9.103 0.002 1 17 . 4 CGU HG H 3.559 0.004 1 18 . 4 CGU HB2 H 2.568 0.003 1 19 . 4 CGU HB3 H 2.463 0.011 1 20 . 5 CYS H H 8.659 0.010 1 21 . 5 CYS HA H 4.610 0.002 1 22 . 5 CYS HB2 H 3.450 0.002 1 23 . 5 CYS HB3 H 2.967 0.002 1 24 . 6 CYS H H 8.371 0.012 1 25 . 6 CYS HA H 4.528 0.003 1 26 . 6 CYS HB2 H 3.422 0.005 1 27 . 6 CYS HB3 H 3.081 0.001 1 28 . 7 SER H H 8.053 0.011 1 29 . 7 SER HA H 4.669 0.002 1 30 . 7 SER HB2 H 4.130 0.003 2 31 . 8 ASN H H 8.082 0.002 1 32 . 8 ASN HA H 5.451 0.003 1 33 . 8 ASN HB2 H 3.349 0.001 2 34 . 8 ASN HB3 H 3.041 0.011 2 35 . 8 ASN HD21 H 8.082 0.002 1 36 . 8 ASN HD22 H 7.364 0.012 1 37 . 9 PRO HA H 4.273 0.006 1 38 . 9 PRO HB2 H 2.569 0.012 1 39 . 9 PRO HB3 H 2.355 0.014 1 40 . 9 PRO HG2 H 2.209 0.014 2 41 . 9 PRO HD2 H 4.241 0.004 2 42 . 9 PRO HD3 H 4.104 0.003 2 43 . 10 ALA H H 7.909 0.003 1 44 . 10 ALA HA H 4.325 0.004 1 45 . 10 ALA HB H 1.543 0.002 1 46 . 11 CYS H H 8.098 0.012 1 47 . 11 CYS HA H 4.464 0.003 1 48 . 11 CYS HB2 H 4.252 0.004 1 49 . 11 CYS HB3 H 3.491 0.003 1 50 . 12 ARG H H 8.637 0.002 1 51 . 12 ARG HA H 4.113 0.003 1 52 . 12 ARG HB2 H 2.163 0.009 2 53 . 12 ARG HB3 H 2.038 0.014 2 54 . 12 ARG HG2 H 1.920 0.012 2 55 . 12 ARG HG3 H 1.780 0.014 2 56 . 13 VAL H H 7.706 0.010 1 57 . 13 VAL HA H 4.062 0.002 1 58 . 13 VAL HB H 2.318 0.012 1 59 . 13 VAL HG1 H 1.173 0.002 1 60 . 13 VAL HG2 H 1.099 0.002 1 61 . 14 ASN H H 7.786 0.002 1 62 . 14 ASN HA H 4.932 0.001 1 63 . 14 ASN HB2 H 3.088 0.002 2 64 . 14 ASN HB3 H 2.897 0.002 2 65 . 14 ASN HD21 H 7.866 0.002 1 66 . 14 ASN HD22 H 7.127 0.002 1 67 . 15 ASN H H 7.844 0.002 1 68 . 15 ASN HA H 5.280 0.002 1 69 . 15 ASN HB2 H 2.906 0.010 2 70 . 15 ASN HB3 H 2.839 0.013 2 71 . 15 ASN HD21 H 7.879 0.002 1 72 . 15 ASN HD22 H 7.474 0.002 1 73 . 16 HYP HA H 4.667 0.003 1 74 . 16 HYP HB2 H 2.406 0.014 1 75 . 16 HYP HB3 H 2.066 0.010 1 76 . 16 HYP HG H 4.512 0.003 2 77 . 16 HYP HD22 H 3.970 0.011 2 78 . 16 HYP HD23 H 3.711 0.010 2 79 . 17 HIS H H 8.896 0.002 1 80 . 17 HIS HA H 4.833 0.002 1 81 . 17 HIS HB2 H 3.529 0.005 1 82 . 17 HIS HB3 H 3.449 0.008 1 83 . 18 VAL H H 7.819 0.016 1 84 . 18 VAL HA H 4.367 0.002 1 85 . 18 VAL HB H 2.342 0.014 1 86 . 18 VAL HG1 H 1.113 0.003 1 87 . 19 CYS H H 8.209 0.001 1 88 . 19 CYS HA H 4.992 0.004 1 89 . 19 CYS HB2 H 3.455 0.009 1 90 . 19 CYS HB3 H 2.958 0.002 1 stop_ save_