data_20107 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of conotoxin ImI analogue ; _BMRB_accession_number 20107 _BMRB_flat_file_name bmr20107.str _Entry_type new _Submission_date 2009-11-09 _Accession_date 2009-11-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'ImI conotoxin analogue containing A9L, W10Y and R11aminobutyric acid mutations.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Clark Richard J. . 2 Armishaw Chris J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit entity name' 2010-02-01 update BMRB 'complete entry citation' 2009-11-24 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A synthetic combinatorial strategy for developing alpha-conotoxin analogs as potent alpha7 nicotinic acetylcholine receptor antagonists.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19901032 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Armishaw Christopher J. . 2 Singh Narender . . 3 Medina-Franco Jose L. . 4 Clark Richard J. . 5 Scott Krystle C.M. . 6 Houghten Richard A. . 7 Jensen Anders A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1809 _Page_last 1821 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'conotoxin ImI analogue' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'conotoxin ImI analogue' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'conotoxin ImI analogue' _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence GCCSDPRCLYXC loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASP 6 PRO 7 ARG 8 CYS 9 LEU 10 TYR 11 ABA 12 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ABA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'ALPHA-AMINOBUTYRIC ACID' _BMRB_code . _PDB_code ABA _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:47:39 2009 ; 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 . ? OXT OXT O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA HA H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG1 ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING OXT HXT ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'conotoxin ImI analogue' 2 CYS SG 'conotoxin ImI analogue' 8 CYS SG single disulfide 'conotoxin ImI analogue' 3 CYS SG 'conotoxin ImI analogue' 12 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity 'recombinant technology' . . . . . 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 $entity 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 280 . K pH 3.5 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 water H 1 protons ppm 4.95 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'conotoxin ImI analogue' _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 1 GLY HA2 H 3.849 0.004 2 2 1 1 GLY HA3 H 3.940 0.004 2 3 2 2 CYS H H 8.801 0.004 1 4 2 2 CYS HA H 4.837 0.004 1 5 2 2 CYS HB2 H 2.983 0.004 2 6 2 2 CYS HB3 H 3.580 0.004 2 7 3 3 CYS H H 8.458 0.004 1 8 3 3 CYS HA H 4.435 0.004 1 9 3 3 CYS HB2 H 2.908 0.004 2 10 3 3 CYS HB3 H 3.948 0.004 2 11 4 4 SER H H 8.270 0.004 1 12 4 4 SER HA H 4.416 0.004 1 13 4 4 SER HB2 H 3.880 0.004 2 14 4 4 SER HB3 H 3.215 0.004 2 15 5 5 ASP H H 8.157 0.004 1 16 5 5 ASP HA H 5.068 0.004 1 17 5 5 ASP HB2 H 2.739 0.004 2 18 5 5 ASP HB3 H 3.114 0.004 2 19 6 6 PRO HA H 4.305 0.004 1 20 6 6 PRO HB2 H 1.851 0.004 2 21 6 6 PRO HB3 H 2.341 0.004 2 22 6 6 PRO HD2 H 3.827 0.004 2 23 6 6 PRO HD3 H 3.893 0.004 2 24 6 6 PRO HG3 H 1.980 0.004 2 25 6 6 PRO HG2 H 1.980 0.004 2 26 7 7 ARG H H 8.241 0.004 1 27 7 7 ARG HA H 4.190 0.004 1 28 7 7 ARG HB2 H 1.706 0.004 2 29 7 7 ARG HB3 H 1.868 0.004 2 30 7 7 ARG HE H 7.301 0.004 1 31 7 7 ARG HD2 H 3.143 0.004 2 32 7 7 ARG HD3 H 3.143 0.004 2 33 7 7 ARG HG2 H 1.547 0.004 2 34 7 7 ARG HG3 H 1.547 0.004 2 35 8 8 CYS H H 7.992 0.004 1 36 8 8 CYS HA H 4.476 0.004 1 37 8 8 CYS HB2 H 2.987 0.004 2 38 8 8 CYS HB3 H 3.425 0.004 2 39 9 9 LEU H H 8.155 0.004 1 40 9 9 LEU HA H 4.147 0.004 1 41 9 9 LEU HG H 1.537 0.004 1 42 9 9 LEU HB3 H 1.412 0.004 2 43 9 9 LEU HB2 H 1.412 0.004 2 44 9 9 LEU HD1 H 0.7450 0.004 2 45 9 9 LEU HD2 H 0.8190 0.004 2 46 10 10 TYR H H 7.408 0.004 1 47 10 10 TYR HA H 4.575 0.004 1 48 10 10 TYR HB2 H 2.904 0.004 2 49 10 10 TYR HB3 H 3.040 0.004 2 50 10 10 TYR HD1 H 7.013 0.004 3 51 10 10 TYR HD2 H 7.013 0.004 3 52 10 10 TYR HE1 H 6.762 0.004 3 53 10 10 TYR HE2 H 6.762 0.004 3 54 11 11 ABA H H 8.033 0.004 1 55 11 11 ABA HA H 4.109 0.004 1 56 11 11 ABA HB2 H 1.673 0.004 2 57 11 11 ABA HB3 H 1.730 0.004 2 58 11 11 ABA HG2 H 0.8280 0.004 1 59 12 12 CYS H H 8.413 0.004 1 60 12 12 CYS HA H 4.662 0.004 1 61 12 12 CYS HB2 H 3.036 0.004 2 62 12 12 CYS HB3 H 3.139 0.004 2 stop_ save_