data_4399 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Alpha-conotoxin ImI ; _BMRB_accession_number 4399 _BMRB_flat_file_name bmr4399.str _Entry_type original _Submission_date 1999-09-09 _Accession_date 1999-10-09 _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 Gehrmann J. . . 2 Daly N. L. . 3 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 64 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'Updating non-standard residue' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Gehrmann, J., Daly, N. L., Alewood, P. F., and Craik, D. J., "Solution Structure of Alpha-Conotoxin ImI by 1H Nuclear Magnetic Resonance," J. Med. Chem. 42, 2364-2372 (1999). ; _Citation_title 'Solution Structure of Alpha-Conotoxin ImI by 1H Nuclear Magnetic Resonance' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99324017 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gehrmann J. . . 2 Daly N. L. . 3 Alewood P. F. . 4 Craik D. J. . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of Medical Chemistry' _Journal_volume 42 _Journal_issue 13 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2364 _Page_last 2372 _Year 1999 _Details . loop_ _Keyword conotoxin 'nicotinic acetylcholine receptor blocker' stop_ save_ ################################## # Molecular system description # ################################## save_system_ImI _Saveframe_category molecular_system _Mol_system_name ImI _Abbreviation_common ImI _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ImI $ImI 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_ImI _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ImI _Abbreviation_common ImI _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence GCCSDPRCAWRCX loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 CYS 4 SER 5 ASP 6 PRO 7 ARG 8 CYS 9 ALA 10 TRP 11 ARG 12 CYS 13 NH2 stop_ _Sequence_homology_query_date 2005-11-24 _Sequence_homology_query_revised_last_date 2005-11-22 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 SWISS-PROT P50983 'CXA1_CONIM Alpha-conotoxin ImI precursor(Alpha-CTx ImI)' 70.59 17 100 100 2.1 GenBank AAN78128.1 'alpha-conotoxin ImI precursor [Conusimperialis]' 70.59 17 100 100 2.1 PDB 1IMI 'A Chain A, Solution Structure OfAlpha-Conotoxin Im1' 92.31 13 100 100 2.1 PDB 1G2G 'A Chain A, Minimal Conformation Of TheAlpha-Conotoxin Imi For The Alpha7 Neuronal NicotinicAcetylcholine Receptor Recognitio' 92.31 13 100 100 2.1 PDB 1CNL 'A Chain A, Alpha-Conotoxin Imi' 92.31 13 100 100 2.1 PDB 1IM1 'Nmr Solution Structure Of Alpha-ConotoxinIm1, 20 Structures' 100.00 12 100 100 2.1 BMRB 4845 'alpha-conotoxin Im1(R11E)' 100.00 12 100 100 7.8 BMRB 4420 'ALPHA-CONOTOXIN IM1' 100.00 12 100 100 2.1 BMRB 4399 ImI 100.00 12 100 100 2.1 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 Thu Jul 14 16:09:34 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 $ImI 'Conus imperialis' 35631 Eukaryota Metazoa Conus imperialis 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 $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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $ImI . mM 2.0 3.5 . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name COSY _Sample_label $sample_1 save_ save_E-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ save_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name HMQC _Sample_label $sample_1 save_ save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details ; TOCSY NOESY COSY E-COSY HMQC ; save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 3.1 0.2 n/a temperature 280 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 _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_assigned_chemical_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 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 3.95 . 1 2 . 1 GLY HA3 H 3.95 . 1 3 . 2 CYS H H 8.91 . 1 4 . 2 CYS HA H 4.66 . 1 5 . 2 CYS HB2 H 3.41 . 1 6 . 2 CYS HB3 H 2.85 . 1 7 . 3 CYS H H 8.50 . 1 8 . 3 CYS HA H 4.45 . 1 9 . 3 CYS HB2 H 3.44 . 1 10 . 3 CYS HB3 H 2.94 . 1 11 . 4 SER H H 8.09 . 1 12 . 4 SER HA H 4.59 . 1 13 . 4 SER HB2 H 4.06 . 2 14 . 4 SER HB3 H 3.99 . 2 15 . 5 ASP H H 8.08 . 1 16 . 5 ASP HA H 5.23 . 1 17 . 5 ASP HB2 H 3.31 . 2 18 . 5 ASP HB3 H 2.84 . 2 19 . 6 PRO HA H 4.41 . 1 20 . 6 PRO HB2 H 2.52 . 2 21 . 6 PRO HB3 H 2.08 . 2 22 . 6 PRO HG2 H 2.18 . 1 23 . 6 PRO HG3 H 2.18 . 1 24 . 6 PRO HD2 H 4.11 . 2 25 . 6 PRO HD3 H 4.04 . 2 26 . 7 ARG H H 8.40 . 1 27 . 7 ARG HA H 4.41 . 1 28 . 7 ARG HB2 H 2.05 . 2 29 . 7 ARG HB3 H 1.90 . 2 30 . 7 ARG HG2 H 1.78 . 1 31 . 7 ARG HG3 H 1.78 . 1 32 . 7 ARG HD2 H 3.32 . 1 33 . 7 ARG HD3 H 3.32 . 1 34 . 7 ARG HE H 7.49 . 1 35 . 8 CYS H H 8.12 . 1 36 . 8 CYS HA H 4.52 . 1 37 . 8 CYS HB2 H 3.67 . 2 38 . 8 CYS HB3 H 3.21 . 2 39 . 9 ALA H H 8.24 . 1 40 . 9 ALA HA H 4.21 . 1 41 . 9 ALA HB H 1.47 . 1 42 . 10 TRP H H 7.94 . 1 43 . 10 TRP HA H 4.59 . 1 44 . 10 TRP HB2 H 3.51 . 1 45 . 10 TRP HB3 H 3.32 . 1 46 . 10 TRP HD1 H 7.28 . 1 47 . 10 TRP HE1 H 10.20 . 1 48 . 10 TRP HE3 H 7.08 . 1 49 . 10 TRP HZ2 H 7.43 . 1 50 . 10 TRP HZ3 H 7.15 . 1 51 . 10 TRP HH2 H 7.41 . 1 52 . 11 ARG H H 7.82 . 1 53 . 11 ARG HA H 3.89 . 1 54 . 11 ARG HB2 H 1.49 . 1 55 . 11 ARG HB3 H 1.49 . 1 56 . 11 ARG HG2 H 0.69 . 2 57 . 11 ARG HG3 H 0.61 . 2 58 . 11 ARG HD2 H 3.01 . 1 59 . 11 ARG HD3 H 3.01 . 1 60 . 11 ARG HE H 7.09 . 1 61 . 12 CYS H H 8.80 . 1 62 . 12 CYS HA H 4.66 . 1 63 . 12 CYS HB2 H 3.52 . 2 64 . 12 CYS HB3 H 3.21 . 2 stop_ save_