data_6896 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of [Sec2,3,8,12]-ImI ; _BMRB_accession_number 6896 _BMRB_flat_file_name bmr6896.str _Entry_type original _Submission_date 2005-11-10 _Accession_date 2005-11-29 _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 Armishaw C. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 58 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-31 update BMRB 'updating non-standard residues' 2007-02-06 original author 'Original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 6897 'Alpha-conotoxin ImI, [Sec2,8]-ImI' stop_ _Original_release_date 2005-11-29 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; alpha -selenoconotoxins: A new class of potent alpha 7 neuronal nicotinic receptor antagonists ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16500898 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Armishaw C. J. . 2 Daly N. L. . 3 Nevin S. T. . 4 Adams D. J. . 5 Craik D. J. . 6 Alewood P. F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 281 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14136 _Page_last 14143 _Year 2006 _Details . loop_ _Keyword conotoxin 'diselenide bond' 'disulfide bond' helix stop_ save_ ################################## # Molecular system description # ################################## save_system_Alpha-conotoxin_ImI _Saveframe_category molecular_system _Mol_system_name 'Alpha-conotoxin ImI' _Abbreviation_common 'Alpha-conotoxin ImI' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Alpha-conotoxin ImI' $Alpha-conotoxin_ImI stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Alpha-conotoxin_ImI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Alpha-conotoxin ImI' _Abbreviation_common 'Alpha-conotoxin ImI' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; GXXSDPRXAWRX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SEC 3 SEC 4 SER 5 ASP 6 PRO 7 ARG 8 SEC 9 ALA 10 TRP 11 ARG 12 SEC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEC _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common '2-AMINO-3-SELENINO-PROPIONIC ACID' _BMRB_code . _PDB_code SEC _Standard_residue_derivative . _Molecular_mass 200.052 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 14:23:35 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 . ? CB CB C . 0 . ? SEG SEG SE . 0 . ? OD1 OD1 O . 0 . ? OD2 OD2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD2 HD2 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 H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB SEG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB SEG OD1 ? ? SING SEG OD2 ? ? SING OD2 HD2 ? ? 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 $Alpha-conotoxin_ImI 'chemical synthesis' . . . . . 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_ImI '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_ImI 2 mM . D2O 90 % . H2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Alpha-conotoxin_ImI 2 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 1.3.5 loop_ _Task collection stop_ _Details Bruker save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task refinement stop_ _Details 'Guntert et.al' 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 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label . 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' 1 . mM pH 3.5 . pH pressure 1 . atm temperature 290 . 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 . . . . . 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 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 ImI' _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 4.154 0.003 1 2 . 1 GLY HA3 H 4.154 0.003 1 3 . 2 SEC H H 9.135 0.003 1 4 . 2 SEC HA H 4.736 0.003 1 5 . 2 SEC HB2 H 3.682 0.003 2 6 . 2 SEC HB3 H 3.254 0.003 2 7 . 3 SEC H H 8.614 0.003 1 8 . 3 SEC HA H 4.471 0.003 1 9 . 3 SEC HB2 H 3.696 0.001 2 10 . 3 SEC HB3 H 3.212 0.003 2 11 . 4 SER H H 8.226 0.002 1 12 . 4 SER HA H 4.760 0.003 1 13 . 4 SER HB2 H 4.253 0.003 2 14 . 4 SER HB3 H 4.165 0.003 2 15 . 5 ASP H H 8.279 0.003 1 16 . 5 ASP HA H 5.417 0.003 1 17 . 5 ASP HB2 H 3.556 0.003 2 18 . 5 ASP HB3 H 3.070 0.003 2 19 . 6 PRO HA H 4.660 0.002 1 20 . 6 PRO HB2 H 2.726 0.003 2 21 . 6 PRO HB3 H 2.294 0.004 2 22 . 6 PRO HG2 H 2.362 0.003 1 23 . 6 PRO HG3 H 2.362 0.003 1 24 . 6 PRO HD2 H 4.347 0.004 2 25 . 6 PRO HD3 H 4.249 0.003 2 26 . 7 ARG H H 8.545 0.041 1 27 . 7 ARG HA H 4.599 0.003 1 28 . 7 ARG HB2 H 2.248 0.003 2 29 . 7 ARG HB3 H 2.085 0.003 2 30 . 7 ARG HG2 H 1.990 0.004 1 31 . 7 ARG HG3 H 1.990 0.004 1 32 . 7 ARG HD2 H 3.501 0.003 1 33 . 7 ARG HD3 H 3.501 0.003 1 34 . 8 SEC H H 8.414 0.039 1 35 . 8 SEC HA H 4.735 0.003 1 36 . 8 SEC HB2 H 4.080 0.003 2 37 . 8 SEC HB3 H 3.560 0.003 2 38 . 9 ALA H H 8.323 0.003 1 39 . 9 ALA HA H 4.442 0.003 1 40 . 9 ALA HB H 1.697 0.003 1 41 . 10 TRP H H 8.169 0.003 1 42 . 10 TRP HA H 4.745 0.002 1 43 . 10 TRP HB2 H 3.726 0.002 2 44 . 10 TRP HB3 H 3.488 0.003 2 45 . 10 TRP HD1 H 7.612 0.003 1 46 . 10 TRP HE3 H 7.694 0.003 1 47 . 11 ARG H H 7.809 0.002 1 48 . 11 ARG HA H 4.037 0.004 1 49 . 11 ARG HB2 H 1.613 0.019 2 50 . 11 ARG HB3 H 0.708 0.007 2 51 . 11 ARG HG2 H 0.708 0.007 1 52 . 11 ARG HG3 H 0.708 0.007 1 53 . 11 ARG HD2 H 3.147 0.003 1 54 . 11 ARG HD3 H 3.147 0.003 1 55 . 12 SEC H H 8.223 0.001 1 56 . 12 SEC HA H 4.856 0.003 1 57 . 12 SEC HB2 H 3.924 0.003 2 58 . 12 SEC HB3 H 3.590 0.003 2 stop_ save_