data_17531 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Three-dimensional structure of the cyclotide Cter M ; _BMRB_accession_number 17531 _BMRB_flat_file_name bmr17531.str _Entry_type original _Submission_date 2011-03-16 _Accession_date 2011-03-16 _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 Poth Aaron G. . 2 Colgrave Michelle L. . 3 Lyons Russell E. . 4 Daly Norelle L. . 5 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" 150 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-06-24 update BMRB 'update entry citation' 2011-05-27 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'From the Cover: Discovery of an unusual biosynthetic origin for circular proteins in legumes.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21593408 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Poth Aaron G. . 2 Colgrave Michelle L. . 3 Lyons Russell E. . 4 Daly Norelle L. . 5 Craik David J. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 108 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10127 _Page_last 10132 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'circular proteins in legumes' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'circular proteins in legumes' $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 entity _Molecular_mass 3084.605 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; GLPTCGETCTLGTCYVPDCS CSWPICMKN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PRO 4 THR 5 CYS 6 GLY 7 GLU 8 THR 9 CYS 10 THR 11 LEU 12 GLY 13 THR 14 CYS 15 TYR 16 VAL 17 PRO 18 ASP 19 CYS 20 SER 21 CYS 22 SER 23 TRP 24 PRO 25 ILE 26 CYS 27 MET 28 LYS 29 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 2LAM "Three-Dimensional Structure Of The Cyclotide Cter M" 100.00 29 100.00 100.00 6.52e-11 GB AEB92229 "cyclotide M precursor [Clitoria ternatea]" 100.00 127 100.00 100.00 1.01e-11 GB AEK26404 "cyclotide precursor cliotide T3 [Clitoria ternatea]" 100.00 127 100.00 100.00 1.01e-11 GB ALL96779 "albumin 1 [Clitoria ternatea]" 100.00 127 100.00 100.00 1.01e-11 SP P86899 "RecName: Full=Cyclotide cter-M; Flags: Precursor" 100.00 127 100.00 100.00 1.01e-11 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 'circular proteins in legumes' 5 CYS SG 'circular proteins in legumes' 19 CYS SG single disulfide 'circular proteins in legumes' 9 CYS SG 'circular proteins in legumes' 21 CYS SG single disulfide 'circular proteins in legumes' 14 CYS SG 'circular proteins in legumes' 26 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 'Clitoria ternatea' 43366 Eukaryota Viridiplantae Clitoria ternatea 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 'chemical synthesis' . . . . N/A 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' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 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_ save_spectrometer_2 _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_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 4 . pH pressure 1 . atm 'ionic strength' . . M 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 4.75 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' '2D DQF-COSY' 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 'circular proteins in legumes' _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 4.258 0.008 2 2 1 1 GLY HA3 H 3.737 0.006 2 3 1 1 GLY H H 8.659 0.002 1 4 2 2 LEU H H 7.917 0.002 1 5 2 2 LEU HA H 5.276 0.007 1 6 2 2 LEU HB2 H 1.570 0.006 2 7 2 2 LEU HB3 H 2.135 0.006 2 8 2 2 LEU HG H 1.829 0.007 1 9 2 2 LEU HD1 H 1.138 0.003 2 10 2 2 LEU HD2 H 1.138 0.003 2 11 3 3 PRO HA H 5.439 0.002 1 12 3 3 PRO HB2 H 2.660 0.007 2 13 3 3 PRO HB3 H 1.886 0.004 2 14 3 3 PRO HG2 H 2.347 0.007 2 15 3 3 PRO HG3 H 2.201 0.007 2 16 3 3 PRO HD2 H 3.856 0.002 2 17 3 3 PRO HD3 H 3.856 0.002 2 18 4 4 THR H H 8.498 0.003 1 19 4 4 THR HA H 4.689 0.002 1 20 4 4 THR HG2 H 1.263 0.002 2 21 5 5 CYS H H 7.932 0.002 1 22 5 5 CYS HA H 4.563 0.004 1 23 5 5 CYS HB2 H 3.017 0.002 2 24 5 5 CYS HB3 H 3.501 0.002 2 25 6 6 GLY H H 8.507 0.002 1 26 6 6 GLY HA2 H 3.972 0.002 2 27 6 6 GLY HA3 H 3.874 0.006 2 28 7 7 GLU H H 7.303 0.007 1 29 7 7 GLU HA H 4.977 0.004 1 30 7 7 GLU HB2 H 1.917 0.006 2 31 7 7 GLU HB3 H 1.969 0.002 2 32 7 7 GLU HG2 H 2.838 0.005 2 33 7 7 GLU HG3 H 3.062 0.005 2 34 8 8 THR H H 8.651 0.007 1 35 8 8 THR HA H 4.799 0.004 1 36 9 9 CYS H H 8.764 0.002 1 37 9 9 CYS HA H 5.229 0.002 1 38 9 9 CYS HB2 H 2.871 0.004 2 39 9 9 CYS HB3 H 3.327 0.008 2 40 10 10 THR H H 8.673 0.001 1 41 10 10 THR HA H 4.098 0.006 1 42 10 10 THR HB H 4.379 0.005 1 43 10 10 THR HG2 H 1.471 0.003 2 44 11 11 LEU H H 8.452 0.006 1 45 11 11 LEU HA H 4.823 0.002 1 46 11 11 LEU HG H 1.859 0.002 1 47 11 11 LEU HD1 H 1.109 0.002 2 48 11 11 LEU HD2 H 1.109 0.002 2 49 12 12 GLY H H 8.297 0.006 1 50 12 12 GLY HA2 H 4.589 0.003 2 51 12 12 GLY HA3 H 4.191 0.006 2 52 13 13 THR H H 7.687 0.002 1 53 13 13 THR HA H 4.712 0.004 1 54 13 13 THR HB H 3.891 0.001 1 55 13 13 THR HG2 H 0.923 0.002 2 56 14 14 CYS H H 8.693 0.002 1 57 14 14 CYS HA H 4.723 0.002 1 58 14 14 CYS HB2 H 2.943 0.005 2 59 14 14 CYS HB3 H 2.943 0.005 2 60 15 15 TYR H H 8.783 0.006 1 61 15 15 TYR HA H 4.649 0.003 1 62 15 15 TYR HB2 H 2.992 0.007 2 63 15 15 TYR HB3 H 3.368 0.003 2 64 15 15 TYR HD1 H 7.281 0.005 3 65 15 15 TYR HD2 H 7.281 0.005 3 66 15 15 TYR HE1 H 6.943 0.004 3 67 15 15 TYR HE2 H 6.943 0.004 3 68 16 16 VAL H H 7.629 0.004 1 69 16 16 VAL HA H 4.366 0.006 1 70 16 16 VAL HB H 2.220 0.008 1 71 16 16 VAL HG1 H 1.289 0.007 2 72 16 16 VAL HG2 H 1.212 0.007 2 73 17 17 PRO HA H 4.353 0.002 1 74 17 17 PRO HB2 H 2.446 0.009 2 75 17 17 PRO HB3 H 1.992 0.008 2 76 17 17 PRO HG2 H 2.172 0.002 2 77 17 17 PRO HG3 H 2.249 0.008 2 78 17 17 PRO HD2 H 4.142 0.006 2 79 17 17 PRO HD3 H 3.790 0.007 2 80 18 18 ASP H H 8.758 0.002 1 81 18 18 ASP HA H 4.461 0.002 1 82 18 18 ASP HB2 H 3.220 0.005 2 83 18 18 ASP HB3 H 3.289 0.002 2 84 19 19 CYS H H 7.717 0.008 1 85 19 19 CYS HA H 5.477 0.005 1 86 19 19 CYS HB2 H 2.736 0.008 2 87 19 19 CYS HB3 H 3.948 0.002 2 88 20 20 SER H H 9.587 0.002 1 89 20 20 SER HA H 4.844 0.008 1 90 20 20 SER HB2 H 3.906 0.007 2 91 20 20 SER HB3 H 3.906 0.007 2 92 21 21 CYS H H 9.152 0.004 1 93 21 21 CYS HA H 4.639 0.004 1 94 21 21 CYS HB2 H 2.940 0.017 2 95 21 21 CYS HB3 H 3.238 0.007 2 96 22 22 SER H H 8.988 0.005 1 97 22 22 SER HA H 4.885 0.001 1 98 22 22 SER HB2 H 3.821 0.007 2 99 22 22 SER HB3 H 4.142 0.006 2 100 23 23 TRP H H 8.259 0.004 1 101 23 23 TRP HA H 4.249 0.004 1 102 23 23 TRP HB2 H 3.417 0.007 2 103 23 23 TRP HB3 H 3.417 0.007 2 104 23 23 TRP HD1 H 7.471 0.005 1 105 23 23 TRP HE1 H 10.564 0.001 1 106 23 23 TRP HE3 H 7.609 0.009 1 107 23 23 TRP HZ2 H 7.712 0.003 1 108 23 23 TRP HZ3 H 7.285 0.006 1 109 23 23 TRP HH2 H 7.408 0.002 1 110 24 24 PRO HA H 3.722 0.006 1 111 24 24 PRO HB2 H 1.918 0.005 2 112 24 24 PRO HB3 H -0.199 0.005 2 113 24 24 PRO HG2 H 1.483 0.011 2 114 24 24 PRO HG3 H 1.383 0.003 2 115 24 24 PRO HD2 H 3.353 0.010 2 116 24 24 PRO HD3 H 3.353 0.010 2 117 25 25 ILE H H 8.796 0.002 1 118 25 25 ILE HA H 4.385 0.007 1 119 25 25 ILE HB H 2.010 0.006 1 120 25 25 ILE HG12 H 1.528 0.003 2 121 25 25 ILE HG13 H 1.316 0.001 2 122 25 25 ILE HG2 H 1.067 0.006 2 123 25 25 ILE HD1 H 0.906 0.007 2 124 26 26 CYS H H 7.756 0.002 1 125 26 26 CYS HA H 4.989 0.005 1 126 26 26 CYS HB2 H 2.940 0.005 2 127 26 26 CYS HB3 H 3.428 0.001 2 128 27 27 MET H H 9.659 0.003 1 129 27 27 MET HA H 5.253 0.002 1 130 27 27 MET HB2 H 1.770 0.003 2 131 27 27 MET HB3 H 2.196 0.002 2 132 27 27 MET HG2 H 2.686 0.006 2 133 27 27 MET HG3 H 2.516 0.005 2 134 28 28 LYS H H 9.231 0.002 1 135 28 28 LYS HA H 4.945 0.004 1 136 28 28 LYS HB2 H 1.958 0.002 2 137 28 28 LYS HB3 H 1.785 0.008 2 138 28 28 LYS HG2 H 1.362 0.002 2 139 28 28 LYS HG3 H 1.362 0.002 2 140 28 28 LYS HD2 H 1.585 0.002 2 141 28 28 LYS HD3 H 1.585 0.002 2 142 28 28 LYS HE2 H 3.056 0.004 2 143 28 28 LYS HE3 H 3.056 0.004 2 144 28 28 LYS HZ H 7.634 0.005 1 145 29 29 ASN H H 9.670 0.002 1 146 29 29 ASN HA H 4.503 0.007 1 147 29 29 ASN HB2 H 2.943 0.005 2 148 29 29 ASN HB3 H 3.227 0.009 2 149 29 29 ASN HD21 H 7.011 0.001 2 150 29 29 ASN HD22 H 7.708 0.009 2 stop_ save_