data_36343 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; a new lasso peptide koreensin ; _BMRB_accession_number 36343 _BMRB_flat_file_name bmr36343.str _Entry_type original _Submission_date 2020-04-13 _Accession_date 2020-05-07 _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. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 92 "13C chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-09-07 original BMRB . stop_ _Original_release_date 2020-05-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; heterologous production of a new lasso peptide koreensin based on genome mining ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fuwa H. . . 2 Hemmi H. . . 3 Kaweewan I. . . 4 Kodani S. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lasso peptide koreensin' _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 'lasso peptide koreensin' _Molecular_mass 1672.839 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GPKGDFPDVGDGRILAG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PRO 3 3 LYS 4 4 GLY 5 5 ASP 6 6 PHE 7 7 PRO 8 8 ASP 9 9 VAL 10 10 GLY 11 11 ASP 12 12 GLY 13 13 ARG 14 14 ILE 15 15 LEU 16 16 ALA 17 17 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 'Sphingomonas koreensis' 93064 Bacteria . Sphingomonas koreensis 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 '3.0 mg/mL non labeled koreensin, DMSO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.0 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 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 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_13C_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13C' _Sample_label $sample_1 save_ save_DEPT-135_3 _Saveframe_category NMR_applied_experiment _Experiment_name DEPT-135 _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 . 'Not defined' 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 'methyl carbons' ppm 39.7 internal direct . . . 1 DMSO-d6 H 1 'methyl protons' ppm 2.49 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1D 1H' '1D 13C' DEPT-135 '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-13C HMBC' '2D 1H-15N HSQC' 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 GLY H H 7.63 . 1 2 1 1 GLY HA2 H 4.43 . 2 3 1 1 GLY HA3 H 3.44 . 2 4 1 1 GLY C C 168.5 . 1 5 1 1 GLY CA C 42.8 . 1 6 2 2 PRO HA H 4.52 . 1 7 2 2 PRO HB2 H 2.20 . 2 8 2 2 PRO HB3 H 2.02 . 2 9 2 2 PRO HG2 H 1.92 . 2 10 2 2 PRO HG3 H 1.81 . 2 11 2 2 PRO HD2 H 3.18 . 2 12 2 2 PRO HD3 H 3.05 . 2 13 2 2 PRO C C 172.7 . 1 14 2 2 PRO CA C 60.6 . 1 15 2 2 PRO CB C 31.8 . 1 16 2 2 PRO CG C 22.2 . 1 17 2 2 PRO CD C 41.1 . 1 18 3 3 LYS H H 6.72 . 1 19 3 3 LYS HA H 3.95 . 1 20 3 3 LYS HB2 H 1.63 . 2 21 3 3 LYS HB3 H 1.40 . 2 22 3 3 LYS HG2 H 1.25 . 2 23 3 3 LYS HG3 H 1.15 . 2 24 3 3 LYS HD2 H 1.49 . 2 25 3 3 LYS HD3 H 1.49 . 2 26 3 3 LYS HE2 H 2.73 . 2 27 3 3 LYS HE3 H 2.73 . 2 28 3 3 LYS HZ H 7.65 . 1 29 3 3 LYS C C 171.1 . 1 30 3 3 LYS CA C 53.4 . 1 31 3 3 LYS CB C 32.8 . 1 32 3 3 LYS CG C 22.2 . 1 33 3 3 LYS CD C 27.1 . 1 34 3 3 LYS CE C 38.9 . 1 35 4 4 GLY H H 7.44 . 1 36 4 4 GLY HA2 H 3.54 . 2 37 4 4 GLY HA3 H 3.35 . 2 38 4 4 GLY C C 167.7 . 1 39 4 4 GLY CA C 42.6 . 1 40 5 5 ASP H H 7.39 . 1 41 5 5 ASP HA H 4.43 . 1 42 5 5 ASP HB2 H 2.39 . 2 43 5 5 ASP HB3 H 2.33 . 2 44 5 5 ASP C C 171.5 . 1 45 5 5 ASP CA C 50.9 . 1 46 5 5 ASP CB C 36.6 . 1 47 5 5 ASP CG C 171.7 . 1 48 6 6 PHE H H 8.57 . 1 49 6 6 PHE HA H 4.79 . 1 50 6 6 PHE HB2 H 2.82 . 2 51 6 6 PHE HB3 H 2.65 . 2 52 6 6 PHE HD1 H 7.23 . 3 53 6 6 PHE HD2 H 7.23 . 3 54 6 6 PHE HE1 H 7.26 . 3 55 6 6 PHE HE2 H 7.26 . 3 56 6 6 PHE HZ H 7.18 . 1 57 6 6 PHE C C 170.5 . 1 58 6 6 PHE CA C 52.3 . 1 59 6 6 PHE CB C 36.2 . 1 60 6 6 PHE CG C 137.4 . 1 61 6 6 PHE CD1 C 129.4 . 3 62 6 6 PHE CD2 C 129.4 . 3 63 6 6 PHE CE1 C 128.3 . 3 64 6 6 PHE CE2 C 128.3 . 3 65 6 6 PHE CZ C 126.4 . 1 66 7 7 PRO HA H 4.36 . 1 67 7 7 PRO HB2 H 2.17 . 2 68 7 7 PRO HB3 H 1.72 . 2 69 7 7 PRO HG2 H 1.94 . 2 70 7 7 PRO HG3 H 1.84 . 2 71 7 7 PRO HD2 H 3.67 . 2 72 7 7 PRO HD3 H 3.32 . 2 73 7 7 PRO C C 171.9 . 1 74 7 7 PRO CA C 61.0 . 1 75 7 7 PRO CB C 29.8 . 1 76 7 7 PRO CG C 25.2 . 1 77 7 7 PRO CD C 47.1 . 1 78 8 8 ASP H H 8.08 . 1 79 8 8 ASP HA H 4.30 . 1 80 8 8 ASP HB2 H 3.32 . 2 81 8 8 ASP HB3 H 2.35 . 2 82 8 8 ASP C C 170.3 . 1 83 8 8 ASP CA C 48.8 . 1 84 8 8 ASP CB C 36.8 . 1 85 8 8 ASP CG C 170.1 . 1 86 9 9 VAL H H 7.58 . 1 87 9 9 VAL HA H 3.83 . 1 88 9 9 VAL HB H 2.21 . 1 89 9 9 VAL HG1 H 0.83 . 2 90 9 9 VAL HG2 H 0.87 . 2 91 9 9 VAL C C 170.0 . 1 92 9 9 VAL CA C 59.8 . 1 93 9 9 VAL CB C 27.0 . 1 94 9 9 VAL CG1 C 18.7 . 2 95 9 9 VAL CG2 C 19.9 . 2 96 10 10 GLY H H 7.14 . 1 97 10 10 GLY HA2 H 3.77 . 2 98 10 10 GLY HA3 H 3.81 . 2 99 10 10 GLY C C 169.1 . 1 100 10 10 GLY CA C 43.2 . 1 101 11 11 ASP H H 7.83 . 1 102 11 11 ASP HA H 4.91 . 1 103 11 11 ASP HB2 H 3.18 . 2 104 11 11 ASP HB3 H 2.72 . 2 105 11 11 ASP C C 170.8 . 1 106 11 11 ASP CA C 49.6 . 1 107 11 11 ASP CB C 35.3 . 1 108 11 11 ASP CG C 172.9 . 1 109 12 12 GLY H H 7.78 . 1 110 12 12 GLY HA2 H 3.53 . 2 111 12 12 GLY HA3 H 4.27 . 2 112 12 12 GLY C C 167.6 . 1 113 12 12 GLY CA C 41.1 . 1 114 13 13 ARG H H 8.61 . 1 115 13 13 ARG HA H 4.52 . 1 116 13 13 ARG HB2 H 1.81 . 2 117 13 13 ARG HB3 H 1.52 . 2 118 13 13 ARG HG2 H 1.31 . 2 119 13 13 ARG HG3 H 1.24 . 2 120 13 13 ARG HD2 H 3.18 . 2 121 13 13 ARG HD3 H 3.05 . 2 122 13 13 ARG HE H 7.03 . 1 123 13 13 ARG CA C 50.5 . 1 124 13 13 ARG CB C 31.1 . 1 125 13 13 ARG CG C 23.7 . 1 126 13 13 ARG CD C 41.1 . 1 127 14 14 ILE H H 8.47 . 1 128 14 14 ILE HA H 4.43 . 1 129 14 14 ILE HB H 2.01 . 1 130 14 14 ILE HG12 H 1.22 . 2 131 14 14 ILE HG13 H 1.51 . 2 132 14 14 ILE HG2 H 0.93 . 1 133 14 14 ILE HD1 H 0.83 . 1 134 14 14 ILE C C 170.5 . 1 135 14 14 ILE CA C 58.2 . 1 136 14 14 ILE CB C 31.7 . 1 137 14 14 ILE CG1 C 24.2 . 1 138 14 14 ILE CG2 C 15.5 . 1 139 14 14 ILE CD1 C 11.3 . 1 140 15 15 LEU H H 7.55 . 1 141 15 15 LEU HA H 4.34 . 1 142 15 15 LEU HB2 H 1.36 . 2 143 15 15 LEU HB3 H 1.30 . 2 144 15 15 LEU HG H 1.46 . 1 145 15 15 LEU HD1 H 0.65 . 2 146 15 15 LEU HD2 H 0.70 . 2 147 15 15 LEU C C 172.1 . 1 148 15 15 LEU CA C 50.5 . 1 149 15 15 LEU CB C 40.8 . 1 150 15 15 LEU CG C 24.1 . 1 151 15 15 LEU CD1 C 23.0 . 2 152 15 15 LEU CD2 C 21.3 . 2 153 16 16 ALA H H 8.09 . 1 154 16 16 ALA HA H 4.05 . 1 155 16 16 ALA HB H 1.05 . 1 156 16 16 ALA C C 172.7 . 1 157 16 16 ALA CA C 48.4 . 1 158 16 16 ALA CB C 18.0 . 1 159 17 17 GLY H H 8.09 . 1 160 17 17 GLY HA2 H 3.68 . 2 161 17 17 GLY HA3 H 3.75 . 2 162 17 17 GLY C C 171.2 . 1 163 17 17 GLY CA C 40.7 . 1 stop_ save_