data_17956 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of MCoTI-V ; _BMRB_accession_number 17956 _BMRB_flat_file_name bmr17956.str _Entry_type original _Submission_date 2011-09-23 _Accession_date 2011-09-23 _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 Daly Norelle L. . 2 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" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-27 update BMRB 'update entry citation' 2012-08-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Cyclic Peptides Arising by Evolutionary Parallelism via Asparaginyl-Endopeptidase-Mediated Biosynthesis.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22822203 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mylne Joshua S. . 2 Chan 'Lai Yue' . . 3 Chanson Aurelie H. . 4 Daly Norelle L. . 5 Schaefer Hanno . . 6 Bailey Timothy L. . 7 Nguyencong Philip . . 8 Cascales Laura . . 9 Craik David J. . stop_ _Journal_abbreviation 'Plant Cell' _Journal_name_full 'The Plant cell' _Journal_volume 24 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2765 _Page_last 2778 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MCoTI-V _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MCoTI-V $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 3320.915 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; XRACPRILKKCRRDSDCPGE CICKGNGYCG ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ARG 3 ALA 4 CYS 5 PRO 6 ARG 7 ILE 8 LEU 9 LYS 10 LYS 11 CYS 12 ARG 13 ARG 14 ASP 15 SER 16 ASP 17 CYS 18 PRO 19 GLY 20 GLU 21 CYS 22 ILE 23 CYS 24 LYS 25 GLY 26 ASN 27 GLY 28 TYR 29 CYS 30 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 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 2LJS "Solution Structure Of Mcoti-V" 96.67 30 100.00 100.00 1.54e-10 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 10:10:49 2011 ; 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 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 'spiny bitter cucumber' 3674 Eukaryota Viridiplantae Momordica cochinchinensis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity 'purified from the natural source' . Momordica cochinchinensis . NA NA 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_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_ 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 ARX _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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 'ionic strength' 0 . M pH 5 . pH 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 4.75 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 COSY' '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 MCoTI-V _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 2 2 ARG H H 8.310 0.001 1 2 2 2 ARG HA H 4.237 0.003 1 3 2 2 ARG HB2 H 1.737 0.003 2 4 2 2 ARG HB3 H 1.631 0.003 2 5 2 2 ARG HG2 H 1.539 0.003 2 6 2 2 ARG HG3 H 1.448 0.003 2 7 2 2 ARG HD2 H 3.114 0.007 2 8 2 2 ARG HD3 H 3.114 0.007 2 9 2 2 ARG HE H 7.224 0.004 1 10 3 3 ALA H H 8.169 0.003 1 11 3 3 ALA HA H 4.313 0.004 1 12 3 3 ALA HB H 1.210 0.006 1 13 4 4 CYS H H 8.323 0.003 1 14 4 4 CYS HA H 4.840 0.003 1 15 4 4 CYS HB2 H 2.806 0.003 2 16 4 4 CYS HB3 H 2.806 0.003 2 17 5 5 PRO HA H 4.328 0.003 1 18 5 5 PRO HB2 H 1.782 0.003 2 19 5 5 PRO HB3 H 2.196 0.003 2 20 5 5 PRO HG2 H 1.906 0.003 2 21 5 5 PRO HD2 H 3.653 0.003 2 22 5 5 PRO HD3 H 3.759 0.003 2 23 6 6 ARG H H 8.227 0.001 1 24 6 6 ARG HA H 4.166 0.009 1 25 6 6 ARG HB2 H 1.591 0.015 2 26 6 6 ARG HB3 H 1.739 0.008 2 27 6 6 ARG HG2 H 1.477 0.006 2 28 6 6 ARG HG3 H 1.477 0.006 2 29 6 6 ARG HD2 H 3.096 0.010 2 30 6 6 ARG HD3 H 3.096 0.010 2 31 6 6 ARG HE H 7.079 0.001 1 32 7 7 ILE H H 7.688 0.003 1 33 7 7 ILE HA H 4.273 0.003 1 34 7 7 ILE HB H 1.696 0.006 1 35 7 7 ILE HG12 H 0.980 0.010 2 36 7 7 ILE HG13 H 1.270 0.007 2 37 7 7 ILE HG2 H 0.732 0.005 1 38 8 8 LEU H H 8.606 0.003 1 39 8 8 LEU HA H 4.416 0.003 1 40 8 8 LEU HB2 H 1.391 0.003 2 41 8 8 LEU HB3 H 1.605 0.003 2 42 8 8 LEU HG H 1.389 0.003 1 43 8 8 LEU HD1 H 0.659 0.006 2 44 8 8 LEU HD2 H 0.659 0.006 2 45 9 9 LYS H H 8.898 0.002 1 46 9 9 LYS HA H 4.491 0.002 1 47 9 9 LYS HB2 H 1.470 0.003 2 48 9 9 LYS HB3 H 1.470 0.003 2 49 9 9 LYS HG2 H 1.311 0.003 2 50 9 9 LYS HG3 H 1.311 0.003 2 51 9 9 LYS HD2 H 1.657 0.005 2 52 9 9 LYS HD3 H 1.657 0.005 2 53 9 9 LYS HE2 H 2.978 0.003 2 54 9 9 LYS HE3 H 2.984 0.006 2 55 9 9 LYS HZ H 7.501 0.002 1 56 10 10 LYS H H 8.528 0.003 1 57 10 10 LYS HA H 4.233 0.007 1 58 10 10 LYS HB2 H 1.549 0.009 2 59 10 10 LYS HB3 H 1.405 0.008 2 60 10 10 LYS HG2 H 1.211 0.004 2 61 10 10 LYS HG3 H 0.851 0.009 2 62 10 10 LYS HD2 H 1.388 0.003 2 63 10 10 LYS HD3 H 1.388 0.003 2 64 10 10 LYS HE2 H 2.830 0.008 2 65 10 10 LYS HE3 H 2.830 0.008 2 66 10 10 LYS HZ H 7.346 0.002 1 67 11 11 CYS H H 8.329 0.002 1 68 11 11 CYS HA H 4.780 0.003 1 69 11 11 CYS HB2 H 2.861 0.003 2 70 11 11 CYS HB3 H 3.089 0.003 2 71 12 12 ARG H H 9.287 0.002 1 72 12 12 ARG HA H 4.347 0.003 1 73 12 12 ARG HB2 H 1.780 0.003 2 74 12 12 ARG HB3 H 1.780 0.003 2 75 12 12 ARG HG2 H 1.637 0.003 2 76 12 12 ARG HG3 H 1.534 0.003 2 77 12 12 ARG HD2 H 3.093 0.003 2 78 12 12 ARG HD3 H 3.093 0.003 2 79 12 12 ARG HE H 7.186 0.003 1 80 13 13 ARG H H 7.963 0.002 1 81 13 13 ARG HA H 4.626 0.005 1 82 13 13 ARG HB2 H 1.693 0.002 2 83 13 13 ARG HB3 H 1.939 0.004 2 84 13 13 ARG HG2 H 1.358 0.008 2 85 13 13 ARG HG3 H 1.463 0.008 2 86 13 13 ARG HD2 H 3.039 0.003 2 87 13 13 ARG HD3 H 3.039 0.003 2 88 13 13 ARG HE H 7.051 0.003 1 89 14 14 ASP H H 9.243 0.001 1 90 14 14 ASP HA H 4.030 0.003 1 91 14 14 ASP HB2 H 2.740 0.003 2 92 14 14 ASP HB3 H 2.924 0.003 2 93 15 15 SER H H 8.090 0.001 1 94 15 15 SER HA H 4.201 0.001 1 95 15 15 SER HB2 H 4.013 0.003 2 96 15 15 SER HB3 H 3.733 0.003 2 97 16 16 ASP H H 7.620 0.003 1 98 16 16 ASP HA H 4.543 0.003 1 99 16 16 ASP HB2 H 2.916 0.003 2 100 16 16 ASP HB3 H 2.916 0.003 2 101 17 17 CYS H H 8.006 0.003 1 102 17 17 CYS HA H 4.976 0.003 1 103 17 17 CYS HB2 H 2.622 0.003 2 104 17 17 CYS HB3 H 2.716 0.003 2 105 18 18 PRO HA H 4.489 0.003 1 106 18 18 PRO HB2 H 1.830 0.002 2 107 18 18 PRO HB3 H 2.199 0.006 2 108 18 18 PRO HG2 H 1.987 0.001 2 109 18 18 PRO HG3 H 1.926 0.003 2 110 18 18 PRO HD2 H 3.661 0.003 2 111 18 18 PRO HD3 H 3.304 0.002 2 112 19 19 GLY H H 8.408 0.003 1 113 19 19 GLY HA2 H 3.737 0.003 2 114 19 19 GLY HA3 H 3.737 0.003 2 115 20 20 GLU H H 8.379 0.002 1 116 20 20 GLU HA H 4.319 0.004 1 117 20 20 GLU HB2 H 1.908 0.003 2 118 20 20 GLU HB3 H 2.383 0.005 2 119 20 20 GLU HG2 H 2.202 0.003 2 120 21 21 CYS H H 8.130 0.003 1 121 21 21 CYS HA H 4.580 0.004 1 122 21 21 CYS HB2 H 3.150 0.003 2 123 22 22 ILE H H 9.089 0.001 1 124 22 22 ILE HA H 4.302 0.003 1 125 22 22 ILE HB H 1.782 0.002 1 126 22 22 ILE HG12 H 1.605 0.003 2 127 22 22 ILE HG13 H 1.605 0.003 2 128 22 22 ILE HG2 H 0.730 0.003 1 129 23 23 CYS H H 8.681 0.001 1 130 23 23 CYS HA H 4.835 0.004 1 131 23 23 CYS HB2 H 2.710 0.003 2 132 23 23 CYS HB3 H 2.370 0.003 2 133 24 24 LYS H H 8.097 0.002 1 134 24 24 LYS HA H 4.229 0.003 1 135 24 24 LYS HB2 H 1.397 0.003 2 136 24 24 LYS HB3 H 1.577 0.001 2 137 24 24 LYS HG2 H 2.195 0.003 2 138 24 24 LYS HG3 H 2.195 0.003 2 139 25 25 GLY H H 8.754 0.003 1 140 25 25 GLY HA2 H 3.827 0.003 2 141 25 25 GLY HA3 H 3.827 0.003 2 142 26 26 ASN H H 7.741 0.001 1 143 26 26 ASN HA H 4.598 0.001 1 144 26 26 ASN HB2 H 3.216 0.002 2 145 26 26 ASN HB3 H 2.763 0.007 2 146 26 26 ASN HD21 H 7.398 0.002 2 147 26 26 ASN HD22 H 6.590 0.003 2 148 27 27 GLY H H 8.334 0.003 1 149 27 27 GLY HA2 H 3.886 0.011 2 150 27 27 GLY HA3 H 3.583 0.005 2 151 28 28 TYR H H 7.196 0.003 1 152 28 28 TYR HA H 5.152 0.002 1 153 28 28 TYR HB2 H 2.545 0.012 2 154 28 28 TYR HB3 H 3.002 0.011 2 155 28 28 TYR HD1 H 6.792 0.002 3 156 28 28 TYR HD2 H 6.792 0.002 3 157 28 28 TYR HE1 H 6.600 0.003 3 158 28 28 TYR HE2 H 6.600 0.003 3 159 29 29 CYS H H 8.640 0.004 1 160 29 29 CYS HA H 5.266 0.005 1 161 29 29 CYS HB2 H 2.717 0.003 2 162 29 29 CYS HB3 H 2.901 0.003 2 163 30 30 GLY H H 9.691 0.002 1 164 30 30 GLY HA2 H 4.127 0.003 2 165 30 30 GLY HA3 H 3.638 0.003 2 stop_ save_