data_15195 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of an M-1 Conotoxin with a novel disulfide linkage ; _BMRB_accession_number 15195 _BMRB_flat_file_name bmr15195.str _Entry_type original _Submission_date 2007-03-21 _Accession_date 2007-03-21 _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 Fang W. . . 2 Du W. . . 3 Han Y. . . 4 Huang F. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-06-06 original author . stop_ _Original_release_date 2007-06-06 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of an M-1 Conotoxin with a novel disulfide linkage' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17437523 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Du W. . . 2 Han Y. . . 3 Huang F. . . 4 Li J. . . 5 Chi C. W. . 6 Fang W. . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 274 _Journal_issue 10 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2596 _Page_last 2602 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'M conotoxin Mr3.4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'chain A' $M_conotoxin_Mr3.4 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_M_conotoxin_Mr3.4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M_conotoxin_Mr3.4 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence VCCPFGGCHELCYCCD loop_ _Residue_seq_code _Residue_label 1 VAL 2 CYS 3 CYS 4 PRO 5 PHE 6 GLY 7 GLY 8 CYS 9 HIS 10 GLU 11 LEU 12 CYS 13 TYR 14 CYS 15 CYS 16 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 2EFZ "Solution Structure Of An M-1 Conotoxin With A Novel Disulfide Linkage" 100.00 16 100.00 100.00 2.31e-01 DBJ BAO02085 "Mr_precursor_011 [Conus marmoreus]" 100.00 68 100.00 100.00 2.74e-02 DBJ BAO02091 "Mr_precursor_017 [Conus marmoreus]" 100.00 101 100.00 100.00 2.77e-02 DBJ BAO02131 "Mr_precursor_057 [Conus marmoreus]" 100.00 68 100.00 100.00 2.68e-02 DBJ BAO02143 "Mr_precursor_069 [Conus marmoreus]" 93.75 71 100.00 100.00 1.65e-01 DBJ BAO02144 "Mr_precursor_070 [Conus marmoreus]" 100.00 71 100.00 100.00 2.34e-02 GB AAW78560 "M conotoxin Mr3.8 [Conus marmoreus]" 100.00 71 100.00 100.00 2.34e-02 SP Q5EHP3 "RecName: Full=Conotoxin mr3e; AltName: Full=Mr3.4; AltName: Full=Mr3.7; Flags: Precursor [Conus marmoreus]" 100.00 71 100.00 100.00 2.34e-02 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $M_conotoxin_Mr3.4 . 42752 Eukaryota Metazoa Conus marnoreus 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 _Details $M_conotoxin_Mr3.4 'chemical synthesis' . . . . . 'The sample is synthesized chemically. This sequence occurs naturally in Conus marmoreus.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2.0mM; 0.01% TFA; 90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M_conotoxin_Mr3.4 2.0 mM 'natural abundance' TFA 0.01 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '2.0mM; 0.01% TFA; 99.99% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M_conotoxin_Mr3.4 2.0 mM 'natural abundance' TFA 0.01 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Inc.' . . stop_ loop_ _Task collection stop_ _Details . save_ save_Topspin _Saveframe_category software _Name TOPSPIN _Version 1.3B loop_ _Vendor _Address _Electronic_address 'Bruker Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address 'Donald Kneller,Tack kuntz,Tom Forrin,Tom Goddard' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Peter Guntert,Christian Mumenthaler and Torsten Herrmann' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5.0 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _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_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_2 save_ save_2D_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_2 save_ save_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 . pH pressure 1 . atm temperature 294 . K 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449528 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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 NOESY' '2D TOCSY' DQF-COSY stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'chain A' _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 VAL H H 8.793 0.000 . 2 1 1 VAL HA H 3.876 0.000 . 3 1 1 VAL HB H 2.248 0.001 . 4 1 1 VAL HG1 H 1.030 0.000 . 5 1 1 VAL HG2 H 1.060 0.001 . 6 2 2 CYS H H 8.793 0.008 . 7 2 2 CYS HA H 4.911 0.002 . 8 2 2 CYS HB2 H 2.717 0.000 . 9 2 2 CYS HB3 H 2.506 0.006 . 10 3 3 CYS H H 8.497 0.003 . 11 3 3 CYS HA H 4.489 0.002 . 12 3 3 CYS HB2 H 3.708 0.000 . 13 3 3 CYS HB3 H 3.460 0.000 . 14 4 4 PRO HA H 4.595 0.001 . 15 4 4 PRO HB2 H 2.305 0.001 . 16 4 4 PRO HB3 H 2.029 0.000 . 17 4 4 PRO HG2 H 2.11 0.001 . 18 4 4 PRO HG3 H 1.81 0.002 . 19 4 4 PRO HD2 H 3.610 0.000 . 20 4 4 PRO HD3 H 3.766 0.000 . 21 5 5 PHE H H 8.750 0.000 . 22 5 5 PHE HA H 4.200 0.001 . 23 5 5 PHE HB2 H 2.974 0.001 . 24 5 5 PHE HD1 H 7.262 0.002 . 25 5 5 PHE HE1 H 7.310 0.000 . 26 5 5 PHE HZ H 7.540 0.000 . 27 6 6 GLY H H 8.651 0.001 . 28 6 6 GLY HA2 H 3.534 0.001 . 29 6 6 GLY HA3 H 4.020 0.000 . 30 7 7 GLY H H 8.182 0.001 . 31 7 7 GLY HA2 H 3.294 0.007 . 32 7 7 GLY HA3 H 4.564 0.003 . 33 8 8 CYS H H 8.422 0.002 . 34 8 8 CYS HA H 4.702 0.001 . 35 8 8 CYS HB2 H 3.046 0.000 . 36 9 9 HIS H H 7.297 0.001 . 37 9 9 HIS HA H 4.890 0.002 . 38 9 9 HIS HB2 H 3.516 0.001 . 39 9 9 HIS HB3 H 3.253 0.001 . 40 9 9 HIS HD2 H 7.290 0.003 . 41 9 9 HIS HE1 H 7.540 0.000 . 42 10 10 GLU H H 8.916 0.001 . 43 10 10 GLU HA H 4.140 0.005 . 44 10 10 GLU HB2 H 2.543 0.006 . 45 10 10 GLU HG2 H 2.124 0.003 . 46 11 11 LEU H H 8.446 0.000 . 47 11 11 LEU HA H 4.082 0.005 . 48 11 11 LEU HB2 H 1.995 0.000 . 49 11 11 LEU HB3 H 1.707 0.000 . 50 11 11 LEU HG H 1.598 0.001 . 51 11 11 LEU HD1 H 0.940 0.002 . 52 11 11 LEU HD2 H 0.890 0.002 . 53 12 12 CYS H H 7.570 0.001 . 54 12 12 CYS HA H 4.452 0.001 . 55 12 12 CYS HB2 H 3.221 0.000 . 56 12 12 CYS HB3 H 3.172 0.000 . 57 13 13 TYR H H 9.083 0.001 . 58 13 13 TYR HA H 4.324 0.001 . 59 13 13 TYR HB2 H 3.228 0.006 . 60 13 13 TYR HB3 H 3.037 0.000 . 61 13 13 TYR HD1 H 7.168 0.002 . 62 13 13 TYR HE1 H 6.874 0.000 . 63 14 14 CYS H H 7.959 0.001 . 64 14 14 CYS HA H 4.640 0.001 . 65 14 14 CYS HB2 H 3.782 0.001 . 66 14 14 CYS HB3 H 3.163 0.005 . 67 15 15 CYS H H 9.434 0.004 . 68 15 15 CYS HA H 5.069 0.002 . 69 15 15 CYS HB2 H 3.414 0.000 . 70 15 15 CYS HB3 H 3.017 0.000 . 71 16 16 ASP H H 8.761 0.000 . 72 16 16 ASP HA H 4.479 0.002 . 73 16 16 ASP HB2 H 2.692 0.001 . 74 16 16 ASP HB3 H 2.519 0.006 . stop_ save_