data_5985 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Conformation of alpha-Conotoxin GIC, a Novel Potent Antagonist of alpha3beta2 Nicotinic Acetylcholine Receptors ; _BMRB_accession_number 5985 _BMRB_flat_file_name bmr5985.str _Entry_type original _Submission_date 2003-10-27 _Accession_date 2003-10-28 _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 McIntosh J. M. . 5 Han K.-H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "coupling constants" 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2003-10-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Conformation of alpha-Conotoxin GIC, a Novel Potent Antagonist of alpha3beta2 Nicotinic Acetylcholine Receptors ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14992691 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 McIntosh J. M. . 5 Han K.-H. . . stop_ _Journal_abbreviation 'Biochem. J.' _Journal_volume 380 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 347 _Page_last 352 _Year 2004 _Details . loop_ _Keyword 'C-terminal amidation' alpha-helix beta-turn 'two disulfide bonds' stop_ save_ ################################## # Molecular system description # ################################## save_system_GIC _Saveframe_category molecular_system _Mol_system_name 'alpha-Conotoxin GIC' _Abbreviation_common GIC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'alpha-conotoxin GIC' $alpha_conotoxin_GIC_monomer 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_GIC_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'alpha-conotoxin GIC' _Abbreviation_common 'alpha-conotoxin GIC' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GCCSHPACAGNNQHICX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 HIS 6 PRO 7 ALA 8 CYS 9 ALA 10 GLY 11 ASN 12 ASN 13 GLN 14 HIS 15 ILE 16 CYS 17 NH2 stop_ _Sequence_homology_query_date 2008-03-24 _Sequence_homology_query_revised_last_date 2008-03-03 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 1UL2 'A Chain A, Solution Conformation OfAlpha-Conotoxin Gic' 100.00 16 100 100 0.020 GenBank AAO33169.1 'alpha-conotoxin GIC precursor [Conusgeographus]' 40.00 40 100 100 0.020 SWISS-PROT Q86RB2 'CXAC_CONGE Alpha-conotoxin GIC precursor' 40.00 40 100 100 0.020 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 Jul 20 11:58:19 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_GIC_monomer 'Geography cone' 6491 Eukaryota Metazoa Conus geographus 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_GIC_monomer '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_GIC_monomer 11.5 mM . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task 'data collection' stop_ _Details Varian save_ save_FELIX _Saveframe_category software _Name FELIX _Version 98.0 loop_ _Task 'data processing' stop_ _Details 'Molecular Simulation Inc' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure 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_ ####################### # 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 0 M pH 3.5 0.1 n/a pressure 1 . atm temperature 293 0.5 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' '2D TOCSY' DQF-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 GIC' _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 3.950 0.01 1 2 . 1 GLY HA3 H 3.950 0.01 1 3 . 2 CYS H H 8.960 0.01 1 4 . 2 CYS HA H 4.670 0.01 1 5 . 2 CYS HB2 H 3.390 0.01 2 6 . 2 CYS HB3 H 2.910 0.01 2 7 . 3 CYS H H 8.700 0.01 1 8 . 3 CYS HA H 4.500 0.01 1 9 . 3 CYS HB2 H 3.330 0.01 2 10 . 3 CYS HB3 H 2.900 0.01 2 11 . 4 SER H H 8.010 0.01 1 12 . 4 SER HA H 4.390 0.01 1 13 . 4 SER HB2 H 3.830 0.01 1 14 . 4 SER HB3 H 3.830 0.01 1 15 . 5 HIS H H 8.140 0.01 1 16 . 5 HIS HA H 5.210 0.01 1 17 . 5 HIS HB2 H 3.370 0.01 1 18 . 5 HIS HB3 H 3.370 0.01 1 19 . 5 HIS HD2 H 7.410 0.01 3 20 . 5 HIS HE1 H 8.650 0.01 3 21 . 6 PRO HA H 4.300 0.01 1 22 . 6 PRO HB2 H 2.410 0.01 2 23 . 6 PRO HB3 H 2.030 0.01 2 24 . 6 PRO HG2 H 2.170 0.01 2 25 . 6 PRO HG3 H 2.040 0.01 2 26 . 6 PRO HD2 H 3.990 0.01 2 27 . 6 PRO HD3 H 3.930 0.01 2 28 . 7 ALA H H 8.610 0.01 1 29 . 7 ALA HA H 4.250 0.01 1 30 . 7 ALA HB H 1.410 0.01 1 31 . 8 CYS H H 7.790 0.01 1 32 . 8 CYS HA H 4.490 0.01 1 33 . 8 CYS HB2 H 3.820 0.01 2 34 . 8 CYS HB3 H 3.290 0.01 2 35 . 9 ALA H H 8.690 0.01 1 36 . 9 ALA HA H 4.180 0.01 1 37 . 9 ALA HB H 1.460 0.01 1 38 . 10 GLY H H 8.270 0.01 1 39 . 10 GLY HA2 H 3.930 0.01 1 40 . 10 GLY HA3 H 3.930 0.01 1 41 . 11 ASN H H 7.700 0.01 1 42 . 11 ASN HA H 4.890 0.01 1 43 . 11 ASN HB2 H 2.970 0.01 2 44 . 11 ASN HB3 H 2.780 0.01 2 45 . 11 ASN HD21 H 6.950 0.01 2 46 . 11 ASN HD22 H 7.580 0.01 2 47 . 12 ASN H H 8.040 0.01 1 48 . 12 ASN HA H 4.950 0.01 1 49 . 12 ASN HB2 H 2.870 0.01 2 50 . 12 ASN HB3 H 2.670 0.01 2 51 . 12 ASN HD21 H 7.140 0.01 2 52 . 12 ASN HD22 H 7.660 0.01 2 53 . 13 GLN H H 8.550 0.01 1 54 . 13 GLN HA H 4.120 0.01 1 55 . 13 GLN HB2 H 2.100 0.01 2 56 . 13 GLN HB3 H 1.990 0.01 2 57 . 13 GLN HG2 H 2.380 0.01 1 58 . 13 GLN HG3 H 2.380 0.01 1 59 . 13 GLN HE21 H 6.900 0.01 2 60 . 13 GLN HE22 H 7.520 0.01 2 61 . 14 HIS H H 8.670 0.01 1 62 . 14 HIS HA H 4.580 0.01 1 63 . 14 HIS HB2 H 3.320 0.01 1 64 . 14 HIS HB3 H 3.320 0.01 1 65 . 14 HIS HD2 H 7.330 0.01 3 66 . 14 HIS HE1 H 8.650 0.01 3 67 . 15 ILE H H 7.710 0.01 1 68 . 15 ILE HA H 4.210 0.01 1 69 . 15 ILE HB H 1.920 0.01 1 70 . 15 ILE HG12 H 1.540 0.01 1 71 . 15 ILE HG13 H 1.540 0.01 1 72 . 15 ILE HG2 H 1.190 0.01 1 73 . 15 ILE HD1 H 0.920 0.01 1 74 . 16 CYS H H 8.200 0.01 1 75 . 16 CYS HA H 4.800 0.01 1 76 . 16 CYS HB2 H 3.320 0.01 2 77 . 16 CYS HB3 H 2.810 0.01 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'alpha-conotoxin GIC' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 CYS H 2 CYS HA 4.94 . . 0.01 2 3JHNHA 3 CYS H 3 CYS HA 4.85 . . 0.01 3 3JHNHA 4 SER H 4 SER HA 7.95 . . 0.01 4 3JHNHA 5 HIS H 5 HIS HA 9.45 . . 0.01 5 3JHNHA 7 ALA H 7 ALA HA 6.40 . . 0.01 6 3JHNHA 8 CYS H 8 CYS HA 7.31 . . 0.01 7 3JHNHA 9 ALA H 9 ALA HA 4.84 . . 0.01 8 3JHNHA 11 ASN H 11 ASN HA 9.65 . . 0.01 9 3JHNHA 12 ASN H 12 ASN HA 8.31 . . 0.01 10 3JHNHA 13 GLN H 13 GLN HA 5.17 . . 0.01 11 3JHNHA 14 HIS H 14 HIS HA 6.44 . . 0.01 12 3JHNHA 15 ILE H 15 ILE HA 8.01 . . 0.01 13 3JHNHA 16 CYS H 16 CYS HA 7.85 . . 0.01 stop_ save_