data_6720 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformation of alpha-conotoxin PIA ; _BMRB_accession_number 6720 _BMRB_flat_file_name bmr6720.str _Entry_type original _Submission_date 2005-06-30 _Accession_date 2005-07-21 _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 Chi S.-W. . . 2 Kim D.-H. . . 3 Olivera B. M. . 4 Mclntosh J. M. . 5 Han K.-H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of alpha-conotoxin PIA, a novel antagonist of alpha6 subunit containing nicotinic acetylcholine receptors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16289101 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chi S.-W. . . 2 Lee S.-H. . . 3 Kim D.-H. . . 4 Kim J.-S. . . 5 Olivera B. M. . 6 Mclntosh J. M. . 7 Han K.-H. . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 338 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1990 _Page_last 1997 _Year 2005 _Details . loop_ _Keyword alpha-helix beta-turn 'C-terminal amidation' 'two disulfide bonds' stop_ save_ ################################## # Molecular system description # ################################## save_system_Alpha-conotoxin_PIA _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin PIA' _Abbreviation_common 'Alpha-conotoxin PIA' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Alpha-conotoxin PIA' $Alpha-conotoxin_PIA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alpha-conotoxin_PIA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alpha-conotoxin PIA' _Abbreviation_common 'Alpha-conotoxin PIA' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence RDPCCSNPVCTVHNPQICX loop_ _Residue_seq_code _Residue_label 1 ARG 2 ASP 3 PRO 4 CYS 5 CYS 6 SER 7 ASN 8 PRO 9 VAL 10 CYS 11 THR 12 VAL 13 HIS 14 ASN 15 PRO 16 GLN 17 ILE 18 CYS 19 NH2 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 1ZLC 'A Chain A, Solution Conformation OfAlpha-Conotoxin Pia' 100.00 18 100 100 0.001 SWISS-PROT P69658 'CXA1_CONPU Alpha-conotoxin PIA precursor' 45.00 40 100 100 0.001 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 Wed Jun 22 17:31:31 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 $Alpha-conotoxin_PIA 'Conus purpurascens' 41690 Eukaryota Metazoa Conus purpurascens 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 $Alpha-conotoxin_PIA '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 $Alpha-conotoxin_PIA 10 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6,1B loop_ _Task collection stop_ _Details Varian save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98.0 loop_ _Task 'structure solution' stop_ _Details 'Molecular Simulation Inc' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_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 '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-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 'ionic strength' 0 . M pH 3.92 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 3.92 . pH pressure 1 . atm temperature 293 . 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation 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_ _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 PIA' _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 ARG HA H 3.940 0.01 1 2 . 1 ARG HB2 H 1.770 0.01 2 3 . 1 ARG HB3 H 1.590 0.01 2 4 . 2 ASP H H 8.910 0.01 1 5 . 2 ASP HA H 4.720 0.01 1 6 . 2 ASP HB2 H 2.710 0.01 1 7 . 2 ASP HB3 H 2.470 0.01 1 8 . 3 PRO HA H 4.300 0.01 1 9 . 3 PRO HB2 H 2.350 0.01 2 10 . 3 PRO HG2 H 2.010 0.01 2 11 . 3 PRO HD2 H 3.860 0.01 2 12 . 3 PRO HD3 H 3.730 0.01 2 13 . 4 CYS H H 9.490 0.01 1 14 . 4 CYS HA H 4.390 0.01 1 15 . 4 CYS HB2 H 3.280 0.01 2 16 . 4 CYS HB3 H 2.480 0.01 2 17 . 5 CYS H H 7.760 0.01 1 18 . 5 CYS HA H 4.960 0.01 1 19 . 5 CYS HB2 H 3.450 0.01 2 20 . 5 CYS HB3 H 2.610 0.01 2 21 . 6 SER H H 7.640 0.01 1 22 . 6 SER HA H 4.590 0.01 1 23 . 6 SER HB2 H 3.940 0.01 2 24 . 6 SER HB3 H 3.890 0.01 2 25 . 7 ASN H H 7.900 0.01 1 26 . 7 ASN HA H 5.280 0.01 1 27 . 7 ASN HB2 H 3.140 0.01 2 28 . 7 ASN HB3 H 2.770 0.01 2 29 . 8 PRO HA H 4.240 0.01 1 30 . 8 PRO HB2 H 2.340 0.01 2 31 . 8 PRO HG2 H 2.070 0.01 2 32 . 8 PRO HG3 H 2.010 0.01 2 33 . 8 PRO HD2 H 3.940 0.01 2 34 . 8 PRO HD3 H 3.910 0.01 2 35 . 9 VAL H H 7.490 0.01 1 36 . 9 VAL HA H 3.720 0.01 1 37 . 9 VAL HG1 H 0.960 0.01 1 38 . 9 VAL HB H 2.050 0.01 1 39 . 9 VAL HG2 H 0.830 0.01 1 40 . 10 CYS H H 7.890 0.01 1 41 . 10 CYS HA H 4.180 0.01 1 42 . 10 CYS HB2 H 3.220 0.01 2 43 . 11 THR H H 8.650 0.01 1 44 . 11 THR HA H 4.140 0.01 1 45 . 11 THR HB H 3.750 0.01 1 46 . 11 THR HG2 H 1.050 0.01 1 47 . 12 VAL H H 7.290 0.01 1 48 . 12 VAL HA H 3.780 0.01 1 49 . 12 VAL HB H 2.030 0.01 1 50 . 12 VAL HG1 H 0.930 0.01 1 51 . 12 VAL HG2 H 0.790 0.01 1 52 . 13 HIS H H 7.380 0.01 1 53 . 13 HIS HA H 4.570 0.01 1 54 . 13 HIS HB2 H 3.410 0.01 1 55 . 13 HIS HB3 H 3.100 0.01 1 56 . 14 ASN H H 7.590 0.01 1 57 . 14 ASN HA H 5.480 0.01 1 58 . 14 ASN HB2 H 2.660 0.01 2 59 . 14 ASN HB3 H 2.580 0.01 2 60 . 15 PRO HA H 4.410 0.01 1 61 . 15 PRO HB2 H 2.260 0.01 2 62 . 15 PRO HG2 H 1.980 0.01 2 63 . 15 PRO HD2 H 3.700 0.01 2 64 . 15 PRO HD3 H 3.400 0.01 2 65 . 16 GLN H H 9.120 0.01 1 66 . 16 GLN HA H 4.190 0.01 1 67 . 16 GLN HB2 H 2.090 0.01 2 68 . 16 GLN HG2 H 2.550 0.01 1 69 . 16 GLN HG3 H 2.330 0.01 1 70 . 17 ILE H H 7.260 0.01 1 71 . 17 ILE HA H 4.190 0.01 1 72 . 17 ILE HB H 1.860 0.01 1 73 . 17 ILE HG2 H 1.080 0.01 1 74 . 17 ILE HG12 H 1.580 0.01 1 75 . 18 CYS H H 7.660 0.01 1 76 . 18 CYS HA H 4.900 0.01 1 77 . 18 CYS HB2 H 3.330 0.01 2 78 . 18 CYS HB3 H 2.580 0.01 2 stop_ save_