data_36167 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of a new lasso peptide brevunsin ; _BMRB_accession_number 36167 _BMRB_flat_file_name bmr36167.str _Entry_type original _Submission_date 2018-02-19 _Accession_date 2018-06-11 _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 Hemmi H. . . 2 Kodani S. . . 3 Miyake Y. . . 4 Kaweewan I. . . 5 Nakagawa H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 112 "13C chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-06 update BMRB 'update entry citation' 2018-10-15 original author 'original release' stop_ _Original_release_date 2018-06-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Heterologous production of a new lasso peptide brevunsin in Sphingomonas subterranea. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30191430 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kodani S. . . 2 Hemmi H. . . 3 Miyake Y. . . 4 Kaweewan I. . . 5 Nakagawa H. . . stop_ _Journal_abbreviation 'J. Ind. Microbiol. Biotechnol.' _Journal_name_full 'Journal of industrial microbiology & biotechnology' _Journal_volume 45 _Journal_issue 11 _Journal_ISSN 1476-5535 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 983 _Page_last 992 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name brevunsin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2253.466 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; DGMGEEFIEGLVRDSLYPPA G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 GLY 3 3 MET 4 4 GLY 5 5 GLU 6 6 GLU 7 7 PHE 8 8 ILE 9 9 GLU 10 10 GLY 11 11 LEU 12 12 VAL 13 13 ARG 14 14 ASP 15 15 SER 16 16 LEU 17 17 TYR 18 18 PRO 19 19 PRO 20 20 ALA 21 21 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Brevundimonas diminuta' 293 Bacteria . Brevundimonas diminuta 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_1 'recombinant technology' . Novosphingobium subterraneum . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '6 mg/mL brevunsin, DMSO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 6 mg/mL 'natural abundance' DMSO-d6 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_1D_1H_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_13C_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13C' _Sample_label $sample_1 save_ save_DEPT135_11 _Saveframe_category NMR_applied_experiment _Experiment_name DEPT135 _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_chem_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 DMSO-d6 C 13 'methylene carbons' ppm 39.5 internal direct . . . 1.0 DMSO-d6 H 1 'methylene protons' ppm 2.49 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HMBC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' '1D 1H' '1D 13C' DEPT135 stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ASP H H 8.59 . 1 2 1 1 ASP HA H 4.21 . 1 3 1 1 ASP HB2 H 2.89 . 2 4 1 1 ASP HB3 H 2.41 . 2 5 2 2 GLY H H 8.61 . 1 6 2 2 GLY HA2 H 3.81 . 2 7 2 2 GLY HA3 H 3.73 . 2 8 2 2 GLY CA C 44.1 . 1 9 3 3 MET H H 9.24 . 1 10 3 3 MET HA H 4.35 . 1 11 3 3 MET HB2 H 2.03 . 2 12 3 3 MET HB3 H 1.97 . 2 13 3 3 MET HG2 H 2.57 . 2 14 3 3 MET HG3 H 2.27 . 2 15 3 3 MET CA C 52.5 . 1 16 3 3 MET CB C 31.3 . 1 17 3 3 MET CG C 29.5 . 1 18 4 4 GLY H H 6.86 . 1 19 4 4 GLY HA2 H 3.82 . 2 20 4 4 GLY HA3 H 3.73 . 2 21 4 4 GLY CA C 42.1 . 1 22 5 5 GLU H H 8.61 . 1 23 5 5 GLU HA H 4.42 . 1 24 5 5 GLU HB2 H 1.96 . 2 25 5 5 GLU HB3 H 1.64 . 2 26 5 5 GLU HG2 H 2.18 . 2 27 5 5 GLU HG3 H 2.05 . 2 28 5 5 GLU CA C 51.4 . 1 29 5 5 GLU CB C 26.3 . 1 30 5 5 GLU CG C 30.0 . 1 31 6 6 GLU H H 7.40 . 1 32 6 6 GLU HA H 3.93 . 1 33 6 6 GLU HB2 H 1.86 . 2 34 6 6 GLU HB3 H 1.41 . 2 35 6 6 GLU HG2 H 2.06 . 2 36 6 6 GLU HG3 H 1.92 . 2 37 7 7 PHE H H 8.03 . 1 38 7 7 PHE HA H 4.63 . 1 39 7 7 PHE HB2 H 3.29 . 2 40 7 7 PHE HB3 H 2.16 . 2 41 7 7 PHE HD1 H 7.07 . 3 42 7 7 PHE HD2 H 7.07 . 3 43 7 7 PHE HE1 H 7.20 . 3 44 7 7 PHE HE2 H 7.20 . 3 45 7 7 PHE HZ H 7.13 . 1 46 7 7 PHE CA C 51.9 . 1 47 7 7 PHE CD1 C 130.3 . 3 48 7 7 PHE CD2 C 130.3 . 3 49 7 7 PHE CE1 C 127.9 . 3 50 7 7 PHE CE2 C 127.9 . 3 51 7 7 PHE CZ C 126.1 . 1 52 8 8 ILE H H 8.54 . 1 53 8 8 ILE HA H 4.52 . 1 54 8 8 ILE HB H 1.70 . 1 55 8 8 ILE HG12 H 1.41 . 2 56 8 8 ILE HG13 H 1.10 . 2 57 8 8 ILE HG2 H 0.81 . 1 58 8 8 ILE HD1 H 0.77 . 1 59 8 8 ILE CA C 58.0 . 1 60 8 8 ILE CB C 37.2 . 1 61 8 8 ILE CG1 C 24.6 . 1 62 8 8 ILE CG2 C 18.2 . 1 63 8 8 ILE CD1 C 11.0 . 1 64 9 9 GLU H H 8.53 . 1 65 9 9 GLU HA H 4.19 . 1 66 9 9 GLU HB2 H 1.91 . 2 67 9 9 GLU HB3 H 1.69 . 2 68 9 9 GLU HG2 H 2.35 . 2 69 9 9 GLU HG3 H 2.18 . 2 70 10 10 GLY H H 7.85 . 1 71 10 10 GLY HA2 H 3.91 . 1 72 10 10 GLY HA3 H 3.91 . 1 73 10 10 GLY CA C 43.1 . 1 74 11 11 LEU H H 8.38 . 1 75 11 11 LEU HA H 3.95 . 1 76 11 11 LEU HB2 H 1.52 . 2 77 11 11 LEU HB3 H 1.53 . 2 78 11 11 LEU HG H 1.64 . 1 79 11 11 LEU HD1 H 0.89 . 2 80 11 11 LEU HD2 H 0.83 . 2 81 11 11 LEU CA C 54.1 . 1 82 11 11 LEU CB C 40.4 . 1 83 11 11 LEU CG C 26.3 . 1 84 11 11 LEU CD1 C 23.1 . 2 85 11 11 LEU CD2 C 21.5 . 2 86 12 12 VAL H H 7.78 . 1 87 12 12 VAL HA H 4.19 . 1 88 12 12 VAL HB H 2.21 . 1 89 12 12 VAL HG1 H 0.81 . 1 90 12 12 VAL HG2 H 0.81 . 1 91 12 12 VAL CA C 58.1 . 1 92 12 12 VAL CB C 30.1 . 1 93 12 12 VAL CG1 C 20.6 . 2 94 12 12 VAL CG2 C 19.8 . 2 95 13 13 ARG H H 7.20 . 1 96 13 13 ARG HA H 4.62 . 1 97 13 13 ARG HB2 H 1.70 . 1 98 13 13 ARG HB3 H 1.70 . 1 99 13 13 ARG HG2 H 1.54 . 1 100 13 13 ARG HG3 H 1.54 . 1 101 13 13 ARG HD2 H 3.00 . 1 102 13 13 ARG HD3 H 3.00 . 1 103 13 13 ARG HE H 7.26 . 1 104 14 14 ASP H H 8.83 . 1 105 14 14 ASP HA H 5.03 . 1 106 14 14 ASP HB2 H 2.77 . 1 107 14 14 ASP HB3 H 2.77 . 1 108 14 14 ASP CA C 50.0 . 1 109 14 14 ASP CB C 36.6 . 1 110 15 15 SER H H 8.25 . 1 111 15 15 SER HA H 4.89 . 1 112 15 15 SER HB2 H 3.63 . 2 113 15 15 SER HB3 H 3.24 . 2 114 15 15 SER CA C 53.4 . 1 115 15 15 SER CB C 65.2 . 1 116 16 16 LEU HA H 4.08 . 1 117 16 16 LEU HB2 H 1.95 . 1 118 16 16 LEU HB3 H 1.95 . 1 119 16 16 LEU HG H 0.80 . 1 120 16 16 LEU HD1 H 0.67 . 2 121 16 16 LEU HD2 H 0.93 . 2 122 16 16 LEU CA C 54.3 . 1 123 16 16 LEU CD1 C 23.7 . 2 124 17 17 TYR H H 9.15 . 1 125 17 17 TYR HA H 4.51 . 1 126 17 17 TYR HB2 H 2.76 . 2 127 17 17 TYR HB3 H 2.62 . 2 128 17 17 TYR HD1 H 7.12 . 3 129 17 17 TYR HD2 H 7.12 . 3 130 17 17 TYR HE1 H 6.58 . 3 131 17 17 TYR HE2 H 6.58 . 3 132 17 17 TYR HH H 9.15 . 1 133 17 17 TYR CA C 52.6 . 1 134 17 17 TYR CB C 34.3 . 1 135 17 17 TYR CD1 C 130.2 . 3 136 17 17 TYR CD2 C 130.2 . 3 137 17 17 TYR CE1 C 114.8 . 3 138 17 17 TYR CE2 C 114.8 . 3 139 18 18 PRO HD2 H 3.50 . 1 140 18 18 PRO HD3 H 3.50 . 1 141 19 19 PRO HA H 4.26 . 1 142 19 19 PRO HB2 H 1.98 . 2 143 19 19 PRO HB3 H 1.84 . 2 144 19 19 PRO HG2 H 2.12 . 2 145 19 19 PRO HG3 H 1.94 . 2 146 19 19 PRO HD2 H 3.21 . 1 147 19 19 PRO HD3 H 3.21 . 1 148 19 19 PRO CA C 59.4 . 1 149 19 19 PRO CB C 29.2 . 1 150 19 19 PRO CG C 24.8 . 1 151 19 19 PRO CD C 47.1 . 1 152 20 20 ALA H H 7.85 . 1 153 20 20 ALA HA H 4.16 . 1 154 20 20 ALA HB H 1.15 . 1 155 20 20 ALA C C 172.6 . 1 156 20 20 ALA CA C 48.0 . 1 157 20 20 ALA CB C 18.1 . 1 158 21 21 GLY H H 8.00 . 1 159 21 21 GLY HA2 H 3.72 . 2 160 21 21 GLY HA3 H 3.68 . 2 161 21 21 GLY CA C 40.6 . 1 stop_ save_