data_20014 save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF ANTIBACTERIAL PEPTIDE CAPISTRUIN: A 19-RESIDUE LARIAT PROTOKNOT WITH A THREADED 9-MEMBER SIDECHAIN TO-BACKBONE RING ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knappe T. A. . 2 Linne U. . . 3 Zirah S. . . 4 Rebuffat S. . . 5 Xie X. . . 6 Marahi M. A. . stop_ _BMRB_accession_number 20014 _BMRB_flat_file_name bmr20014.str _Entry_type new _Submission_date 2008-04-08 _Accession_date 2008-04-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 110 stop_ save_ save_citations _Saveframe_category entry_citation _Citation_title 'Isolation and structural characterization of capistruin, a lasso peptide predicted from the genome sequence of Burkholderia thailandensis E264' _Citation_status published _Citation_type journal _PubMed_ID 18671394 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Knappe T. A. . 2 Linne U. . . 3 Zirah S. . . 4 Rebuffat S. . . 5 Xie X. . . 6 Marahiel M. A. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 130 _Journal_issue 34 _Page_first 11446 _Page_last 11454 _Year 2008 save_ save_assembly _Saveframe_category molecular_system _Mol_system_name CAPISTRUIN loop_ _Mol_system_component_name _Mol_label CAPISTRUIN $CAPISTRUIN stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no save_ save_CAPISTRUIN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CAPISTRUIN _Molecular_mass 2051.26 _Mol_thiol_state 'not present' _Residue_count 19 _Mol_residue_sequence GTPGFQTPDARVISRFGFN loop_ _Residue_seq_code _Residue_label 1 GLY 2 THR 3 PRO 4 GLY 5 PHE 6 GLN 7 THR 8 PRO 9 ASP 10 ALA 11 ARG 12 VAL 13 ILE 14 SER 15 ARG 16 PHE 17 GLY 18 PHE 19 ASN stop_ save_ save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CAPISTRUIN 'Burkholderia thailandensis' 57975 Bacteria . Burkholderia thailandensis MCJA stop_ save_ save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $CAPISTRUIN 'recombinant technology' BACTERIA Burkholderia thailandensis E264 PLASMID M20 stop_ save_ save_sample_1 _Saveframe_category sample _Sample_type solution _Details '4.4 MG OF CAPISTRUIN IN 90% H2O 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $CAPISTRUIN 8.6 mM 'natural abundance' D2O 10 % . H2O 90 % 'natural abundance' stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'G NTERT, P.' . . stop_ loop_ _Task 'geometry optimization' stop_ save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 2.1 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ save_ save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE _Field_strength 600 save_ save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_sample_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH . . pH pressure 1 . bar temperature 283 . K stop_ save_ save_DSS _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0 external direct cylindrical 'separate tube (no insert) similar to the experimental sample tube' parallel 1 stop_ save_ save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $DSS _Mol_system_component_name CAPISTRUIN 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 H H 8.509 0.002 . 2 1 1 GLY HA2 H 4.485 0.004 . 3 1 1 GLY HA3 H 3.816 0.002 . 4 2 2 THR H H 7.757 0.002 . 5 2 2 THR HA H 4.753 0.004 . 6 2 2 THR HB H 4.060 0.005 . 7 2 2 THR HG2 H 1.190 0.002 . 8 3 3 PRO HA H 4.270 0.004 . 9 3 3 PRO HB2 H 2.276 0.004 . 10 3 3 PRO HB3 H 1.882 0.008 . 11 3 3 PRO HD2 H 3.925 0.004 . 12 3 3 PRO HD3 H 3.699 0.001 . 13 3 3 PRO HG2 H 2.149 0.005 . 14 3 3 PRO HG3 H 1.906 0.005 . 15 4 4 GLY H H 8.035 0.001 . 16 4 4 GLY HA2 H 3.471 0.001 . 17 4 4 GLY HA3 H 3.662 0.001 . 18 5 5 PHE H H 8.721 0.001 . 19 5 5 PHE HA H 4.833 0.001 . 20 5 5 PHE HB2 H 2.741 0.001 . 21 5 5 PHE HB3 H 3.401 0.015 . 22 6 6 GLN H H 8.049 0.006 . 23 6 6 GLN HA H 4.484 0.004 . 24 6 6 GLN HB2 H 1.780 0.005 . 25 6 6 GLN HB3 H 2.085 0.016 . 26 6 6 GLN HE21 H 7.816 0.003 . 27 6 6 GLN HE22 H 7.816 0.003 . 28 6 6 GLN HG2 H 2.293 0.004 . 29 6 6 GLN HG3 H 2.293 0.004 . 30 7 7 THR H H 7.828 0.005 . 31 7 7 THR HA H 4.938 0.002 . 32 7 7 THR HB H 3.999 0.006 . 33 7 7 THR HG2 H 1.012 0.003 . 34 8 8 PRO HA H 4.735 0.001 . 35 8 8 PRO HB2 H 2.260 0.003 . 36 8 8 PRO HB3 H 1.950 0.004 . 37 8 8 PRO HD2 H 3.904 0.005 . 38 8 8 PRO HD3 H 3.801 0.004 . 39 8 8 PRO HG2 H 2.108 0.001 . 40 8 8 PRO HG3 H 1.870 0.005 . 41 9 9 ASP H H 8.596 0.002 . 42 9 9 ASP HA H 4.862 0.001 . 43 9 9 ASP HB2 H 3.044 0.017 . 44 9 9 ASP HB3 H 3.498 0.011 . 45 10 10 ALA H H 8.253 0.002 . 46 10 10 ALA HA H 4.114 0.008 . 47 10 10 ALA HB H 1.419 0.003 . 48 11 11 ARG H H 8.032 0.005 . 49 11 11 ARG HA H 4.629 0.001 . 50 11 11 ARG HB2 H 1.765 0.004 . 51 11 11 ARG HB3 H 1.952 0.004 . 52 11 11 ARG HD2 H 3.246 0.002 . 53 11 11 ARG HD3 H 3.246 0.002 . 54 11 11 ARG HE H 7.372 0.005 . 55 11 11 ARG HG2 H 1.620 0.008 . 56 11 11 ARG HG3 H 1.620 0.008 . 57 12 12 VAL H H 8.263 0.002 . 58 12 12 VAL HA H 4.742 0.003 . 59 12 12 VAL HB H 2.192 0.012 . 60 12 12 VAL HG1 H 0.831 0.003 . 61 12 12 VAL HG2 H 0.520 0.001 . 62 13 13 ILE H H 8.375 0.001 . 63 13 13 ILE HA H 3.469 0.003 . 64 13 13 ILE HB H 1.782 0.003 . 65 13 13 ILE HD1 H 0.760 0.012 . 66 13 13 ILE HG12 H 1.469 0.004 . 67 13 13 ILE HG13 H 1.202 0.001 . 68 13 13 ILE HG2 H 0.737 0.004 . 69 14 14 SER H H 8.011 0.011 . 70 14 14 SER HA H 5.215 0.001 . 71 14 14 SER HB2 H 3.845 0.003 . 72 14 14 SER HB3 H 3.752 0.002 . 73 15 15 ARG H H 8.170 0.005 . 74 15 15 ARG HA H 4.699 0.001 . 75 15 15 ARG HB2 H 1.713 0.002 . 76 15 15 ARG HB3 H 1.713 0.002 . 77 15 15 ARG HD2 H 3.060 0.008 . 78 15 15 ARG HD3 H 3.060 0.008 . 79 15 15 ARG HE H 7.088 0.001 . 80 15 15 ARG HG2 H 1.395 0.004 . 81 15 15 ARG HG3 H 1.395 0.004 . 82 16 16 PHE H H 8.286 0.002 . 83 16 16 PHE HA H 4.629 0.005 . 84 16 16 PHE HB2 H 3.095 0.012 . 85 16 16 PHE HB3 H 2.852 0.002 . 86 17 17 GLY H H 8.523 0.002 . 87 17 17 GLY HA2 H 3.730 0.001 . 88 17 17 GLY HA3 H 3.883 0.001 . 89 18 18 PHE H H 8.131 0.002 . 90 18 18 PHE HA H 4.629 0.001 . 91 18 18 PHE HB2 H 3.213 0.001 . 92 18 18 PHE HB3 H 3.013 0.011 . 93 19 19 ASN H H 8.479 0.004 . 94 19 19 ASN HA H 4.695 0.005 . 95 19 19 ASN HB2 H 2.779 0.005 . 96 19 19 ASN HB3 H 2.845 0.005 . stop_ save_