data_25128 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; cGm9a ; _BMRB_accession_number 25128 _BMRB_flat_file_name bmr25128.str _Entry_type original _Submission_date 2014-08-05 _Accession_date 2014-08-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'P-superfamily conotoxin Gm9a cycled with a Gly-Leu-Pro linker' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Akcan Muharrem . . 2 Clark Richard J. . 3 Daly Norelle L. . 4 Conibear Anne C. . 5 'de Faoite' Andrew C . 6 Heghinian Mari C. . 7 Adams David J. . 8 Mari Frank . . 9 Craik David J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 146 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-20 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25129 'P-superfamily conotoxin Bru9a cyclised with a Gly-Leu-Pro linker' 2MSQ 'P-superfamily conotoxin Bru9a cyclised with a Gly-Leu-Pro linker' stop_ _Original_release_date 2015-07-20 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Transforming conotoxins into cyclotides: backbone cyclization of P-superfamily conotoxins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26172377 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Akcan Muharrem . . 2 Clark Richard J. . 3 Daly Norelle L. . 4 Conibear Anne C. . 5 'de Faoite' Andrew C . 6 Heghinian Mari C. . 7 Adams David J. . 8 Mari Frank . . 9 Craik David J. . stop_ _Journal_abbreviation Biopolymers _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'P-superfamily conotoxin Gm9a cycled with a Gly-Leu-Pro linker' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cGm9a $cGm9a 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_cGm9a _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common cGm9a _Molecular_mass 3075.419 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; SCNNSCQSHSDCASHCICTF RGCGAVNGLP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 CYS 3 3 ASN 4 4 ASN 5 5 SER 6 6 CYS 7 7 GLN 8 8 SER 9 9 HIS 10 10 SER 11 11 ASP 12 12 CYS 13 13 ALA 14 14 SER 15 15 HIS 16 16 CYS 17 17 ILE 18 18 CYS 19 19 THR 20 20 PHE 21 21 ARG 22 22 GLY 23 23 CYS 24 24 GLY 25 25 ALA 26 26 VAL 27 27 ASN 28 28 GLY 29 29 LEU 30 30 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 1IXT "Structure Of A Novel P-Superfamily Spasmodic Conotoxin Reveals An Inhibitory Cystine Knot Motif" 90.00 27 100.00 100.00 1.52e-08 PDB 2MSO "Solution Study Of Cgm9a" 100.00 30 100.00 100.00 3.23e-11 GB AAG28407 "spasmodic protein tx9a-like protein [Conus gloriamaris]" 93.33 88 100.00 100.00 6.35e-10 SP Q9GU57 "RecName: Full=Conotoxin Gm9.1; AltName: Full=Gm9a; AltName: Full=Spasmodic protein tx9a-like protein; Flags: Precursor" 93.33 88 100.00 100.00 6.35e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cGm9a 'Glory of the Sea Cone' 37336 Eukaryota Metazoa Conus gloriamaris 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 $cGm9a 'chemical synthesis' . . . . . 'Solid phase peptide synthesis' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details cGm9a loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $cGm9a . mM 0.05 0.2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 298 . 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 water H 1 protons ppm 4.79 internal direct . . . 1 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 cGm9a _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 SER H H 8.171 0.001 1 2 1 1 SER HA H 4.385 0.003 1 3 1 1 SER HB2 H 4.013 0.002 2 4 1 1 SER HB3 H 3.951 0.002 2 5 2 2 CYS H H 8.045 0.001 1 6 2 2 CYS HA H 4.895 0.001 1 7 2 2 CYS HB2 H 3.300 0.001 2 8 2 2 CYS HB3 H 2.971 0.002 2 9 3 3 ASN H H 8.361 0.001 1 10 3 3 ASN HA H 4.913 0.001 1 11 3 3 ASN HB2 H 2.888 0.003 2 12 3 3 ASN HB3 H 2.888 0.003 2 13 3 3 ASN HD21 H 6.888 0.000 2 14 3 3 ASN HD22 H 7.599 0.000 2 15 4 4 ASN H H 8.363 0.001 1 16 4 4 ASN HA H 4.831 0.002 1 17 4 4 ASN HB2 H 3.072 0.002 1 18 4 4 ASN HB3 H 2.969 0.002 1 19 4 4 ASN HD21 H 6.899 0.001 2 20 4 4 ASN HD22 H 7.656 0.001 2 21 5 5 SER H H 8.574 0.002 1 22 5 5 SER HA H 4.551 0.001 1 23 5 5 SER HB2 H 3.985 0.002 2 24 5 5 SER HB3 H 3.985 0.002 2 25 6 6 CYS H H 8.741 0.001 1 26 6 6 CYS HA H 5.005 0.002 1 27 6 6 CYS HB2 H 3.288 0.007 1 28 6 6 CYS HB3 H 3.627 0.003 1 29 7 7 GLN H H 9.149 0.002 1 30 7 7 GLN HA H 4.523 0.001 1 31 7 7 GLN HB2 H 2.253 0.002 2 32 7 7 GLN HB3 H 2.056 0.002 2 33 7 7 GLN HG2 H 2.442 0.001 2 34 7 7 GLN HG3 H 2.442 0.001 2 35 8 8 SER H H 8.271 0.002 1 36 8 8 SER HA H 4.657 0.002 1 37 8 8 SER HB2 H 4.034 0.003 2 38 8 8 SER HB3 H 3.895 0.002 2 39 9 9 HIS H H 9.107 0.003 1 40 9 9 HIS HA H 4.370 0.002 1 41 9 9 HIS HB2 H 3.494 0.001 2 42 9 9 HIS HB3 H 3.494 0.001 2 43 9 9 HIS HD2 H 7.483 0.001 1 44 9 9 HIS HE1 H 8.686 0.000 1 45 10 10 SER H H 7.900 0.002 1 46 10 10 SER HA H 4.340 0.001 1 47 10 10 SER HB2 H 3.838 0.001 2 48 10 10 SER HB3 H 3.838 0.001 2 49 11 11 ASP H H 7.734 0.002 1 50 11 11 ASP HA H 4.769 0.001 1 51 11 11 ASP HB2 H 2.857 0.002 1 52 11 11 ASP HB3 H 3.143 0.002 1 53 12 12 CYS H H 7.824 0.002 1 54 12 12 CYS HA H 5.222 0.002 1 55 12 12 CYS HB2 H 2.717 0.003 1 56 12 12 CYS HB3 H 3.087 0.002 1 57 13 13 ALA H H 8.675 0.002 1 58 13 13 ALA HA H 4.393 0.001 1 59 13 13 ALA HB H 1.540 0.002 1 60 14 14 SER H H 8.455 0.002 1 61 14 14 SER HA H 4.161 0.001 1 62 14 14 SER HB2 H 3.866 0.003 2 63 14 14 SER HB3 H 3.866 0.003 2 64 15 15 HIS H H 8.197 0.001 1 65 15 15 HIS HA H 4.620 0.001 1 66 15 15 HIS HB2 H 3.677 0.003 2 67 15 15 HIS HB3 H 3.472 0.004 2 68 15 15 HIS HD2 H 7.380 0.001 1 69 15 15 HIS HE1 H 8.688 0.001 1 70 16 16 CYS H H 8.223 0.002 1 71 16 16 CYS HA H 5.141 0.002 1 72 16 16 CYS HB2 H 3.324 0.003 1 73 16 16 CYS HB3 H 3.266 0.001 1 74 17 17 ILE H H 9.065 0.001 1 75 17 17 ILE HA H 4.540 0.002 1 76 17 17 ILE HB H 1.819 0.001 1 77 17 17 ILE HG12 H 1.406 0.003 1 78 17 17 ILE HG13 H 1.406 0.003 1 79 17 17 ILE HG2 H 1.099 0.003 1 80 17 17 ILE HD1 H 0.887 0.007 1 81 18 18 CYS H H 9.192 0.001 1 82 18 18 CYS HA H 4.951 0.004 1 83 18 18 CYS HB2 H 2.826 0.002 1 84 18 18 CYS HB3 H 2.940 0.001 1 85 19 19 THR H H 8.236 0.001 1 86 19 19 THR HA H 4.920 0.001 1 87 19 19 THR HB H 4.496 0.001 1 88 19 19 THR HG2 H 1.249 0.002 1 89 20 20 PHE H H 8.949 0.002 1 90 20 20 PHE HA H 4.544 0.002 1 91 20 20 PHE HB2 H 3.350 0.001 1 92 20 20 PHE HB3 H 3.273 0.002 1 93 20 20 PHE HD1 H 7.381 0.001 3 94 20 20 PHE HD2 H 7.381 0.001 3 95 20 20 PHE HE1 H 7.459 0.002 3 96 20 20 PHE HE2 H 7.459 0.002 3 97 21 21 ARG H H 7.716 0.001 1 98 21 21 ARG HA H 4.352 0.001 1 99 21 21 ARG HB2 H 1.855 0.001 2 100 21 21 ARG HB3 H 1.540 0.002 2 101 21 21 ARG HG2 H 1.172 0.003 2 102 21 21 ARG HG3 H 1.276 0.003 2 103 21 21 ARG HD2 H 3.121 0.002 2 104 21 21 ARG HD3 H 3.121 0.002 2 105 21 21 ARG HE H 7.216 0.001 1 106 22 22 GLY H H 7.794 0.001 1 107 22 22 GLY HA2 H 4.207 0.002 2 108 22 22 GLY HA3 H 4.570 0.001 2 109 23 23 CYS H H 8.893 0.001 1 110 23 23 CYS HA H 5.222 0.001 1 111 23 23 CYS HB2 H 3.069 0.004 1 112 23 23 CYS HB3 H 2.858 0.005 1 113 24 24 GLY H H 9.297 0.002 1 114 24 24 GLY HA2 H 3.861 0.002 2 115 24 24 GLY HA3 H 4.586 0.002 2 116 25 25 ALA H H 8.617 0.001 1 117 25 25 ALA HA H 4.801 0.001 1 118 25 25 ALA HB H 1.564 0.002 1 119 26 26 VAL H H 8.468 0.002 1 120 26 26 VAL HA H 4.174 0.003 1 121 26 26 VAL HB H 2.162 0.002 1 122 26 26 VAL HG1 H 1.010 0.002 2 123 26 26 VAL HG2 H 1.010 0.002 2 124 27 27 ASN H H 8.324 0.001 1 125 27 27 ASN HA H 4.688 0.001 1 126 27 27 ASN HB2 H 2.990 0.004 2 127 27 27 ASN HB3 H 2.990 0.004 2 128 27 27 ASN HD21 H 6.872 0.001 2 129 27 27 ASN HD22 H 7.676 0.001 2 130 28 28 GLY H H 8.329 0.001 1 131 28 28 GLY HA2 H 3.894 0.001 2 132 28 28 GLY HA3 H 4.071 0.001 2 133 29 29 LEU H H 7.774 0.001 1 134 29 29 LEU HA H 4.638 0.001 1 135 29 29 LEU HB2 H 1.707 0.002 2 136 29 29 LEU HB3 H 1.807 0.002 2 137 29 29 LEU HG H 1.632 0.003 1 138 29 29 LEU HD1 H 0.991 0.003 2 139 29 29 LEU HD2 H 0.953 0.003 2 140 30 30 PRO HA H 4.548 0.004 1 141 30 30 PRO HB2 H 2.323 0.002 2 142 30 30 PRO HB3 H 2.323 0.002 2 143 30 30 PRO HG2 H 2.080 0.008 2 144 30 30 PRO HG3 H 2.080 0.008 2 145 30 30 PRO HD2 H 3.897 0.002 1 146 30 30 PRO HD3 H 3.656 0.002 1 stop_ save_