data_34478 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of class IV lasso peptide felipeptin A1 from Amycolatopsis sp. YIM10 ; _BMRB_accession_number 34478 _BMRB_flat_file_name bmr34478.str _Entry_type original _Submission_date 2020-01-16 _Accession_date 2020-01-16 _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 Madland E. . . 2 Guerrero-Garzon J. F. . 3 Zotchev S. B. . 4 Aachmann F. L. . 5 Courtade G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 102 "13C chemical shifts" 45 "15N chemical shifts" 17 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-19 original BMRB . stop_ _Original_release_date 2020-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel class IV lasso peptides discovered via genome mining sensitize cancer cells to doxorubicin ; _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 Guerrero-Garzon J. F. . 2 Madland E. . . 3 Zehl M. . . 4 Rezaei S. . . 5 Selianova G. . . 6 Urban E. . . 7 Ruckert C. . . 8 Busche T. . . 9 Kalinowski J. . . 10 Cao Y. R. . 11 Jiang Y. . . 12 Jiang C. L. . 13 Aachmann F. L. . 14 Courtade G. . . 15 Zotchev S. B. . 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 'Felipeptin A1, CYS-LEU-ILE-TRP-CYS-ASP' _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 2040.329 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; GSRGWGFEPGVRCLIWCD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ARG 4 GLY 5 TRP 6 GLY 7 PHE 8 GLU 9 PRO 10 GLY 11 VAL 12 ARG 13 CYS 14 LEU 15 ILE 16 TRP 17 CYS 18 ASP 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 _Variant $entity_1 'Amycolatopsis sp.' 37632 Bacteria . Amycolatopsis sp. YIM10 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $entity_1 'recombinant technology' . Streptomyces coelicolor . M1154 . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.5 mM Felipeptin A1, DMSO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_NOESY_5 _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 pH 7 . pH 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 water C 13 protons ppm 4.698 internal indirect . . . 0.25 water H 1 protons ppm 4.698 internal direct . . . 1 water N 15 protons ppm 4.698 internal indirect . . . 0.1 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 '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 7.00 0.02 1 2 1 1 GLY HA2 H 4.15 0.02 2 3 1 1 GLY HA3 H 3.71 0.02 2 4 1 1 GLY CA C 41.1 0.3 1 5 1 1 GLY N N 116.5 0.3 1 6 2 2 SER H H 8.48 0.02 1 7 2 2 SER HA H 4.20 0.02 1 8 2 2 SER HB2 H 3.65 0.02 2 9 2 2 SER HB3 H 3.59 0.02 2 10 2 2 SER CA C 55.9 0.3 1 11 2 2 SER CB C 61.7 0.3 1 12 2 2 SER N N 113.4 0.3 1 13 3 3 ARG H H 7.24 0.02 1 14 3 3 ARG HA H 4.47 0.02 1 15 3 3 ARG HB2 H 1.82 0.02 2 16 3 3 ARG HB3 H 1.54 0.02 2 17 3 3 ARG HG2 H 1.40 0.02 2 18 3 3 ARG HG3 H 1.25 0.02 2 19 3 3 ARG HD2 H 3.10 0.02 2 20 3 3 ARG HD3 H 2.98 0.02 2 21 3 3 ARG CA C 50.6 0.3 1 22 3 3 ARG CB C 30.4 0.3 1 23 3 3 ARG CG C 30.4 0.3 1 24 3 3 ARG CD C 40.1 0.3 1 25 3 3 ARG N N 112.5 0.3 1 26 4 4 GLY H H 8.69 0.02 1 27 4 4 GLY HA2 H 4.00 0.02 2 28 4 4 GLY HA3 H 3.34 0.02 2 29 4 4 GLY CA C 42.1 0.3 1 30 4 4 GLY N N 107.4 0.3 1 31 5 5 TRP H H 8.38 0.02 1 32 5 5 TRP HA H 5.36 0.02 1 33 5 5 TRP HB2 H 2.88 0.02 2 34 5 5 TRP HB3 H 2.84 0.02 2 35 5 5 TRP HD1 H 7.19 0.02 1 36 5 5 TRP HE1 H 10.79 0.02 1 37 5 5 TRP HE3 H 7.53 0.02 1 38 5 5 TRP HZ2 H 7.27 0.02 1 39 5 5 TRP HZ3 H 6.91 0.02 1 40 5 5 TRP HH2 H 7.00 0.02 1 41 5 5 TRP CA C 51.5 0.3 1 42 5 5 TRP CB C 29.2 0.3 1 43 5 5 TRP N N 119.3 0.3 1 44 5 5 TRP NE1 N 131.6 0.3 1 45 6 6 GLY H H 6.14 0.02 1 46 6 6 GLY HA2 H 4.21 0.02 2 47 6 6 GLY HA3 H 3.10 0.02 2 48 6 6 GLY CA C 43.8 0.3 1 49 6 6 GLY N N 105.1 0.3 1 50 7 7 PHE H H 8.82 0.02 1 51 7 7 PHE HA H 4.26 0.02 1 52 7 7 PHE HB2 H 3.41 0.02 2 53 7 7 PHE HB3 H 2.61 0.02 2 54 7 7 PHE HD1 H 7.25 0.02 1 55 7 7 PHE HZ H 7.33 0.02 1 56 7 7 PHE CA C 54.5 0.3 1 57 7 7 PHE CB C 36.9 0.3 1 58 8 8 GLU H H 8.82 0.02 1 59 8 8 GLU HA H 4.31 0.02 1 60 8 8 GLU HB2 H 1.69 0.02 2 61 8 8 GLU HB3 H 1.54 0.02 2 62 8 8 GLU HG2 H 2.38 0.02 2 63 8 8 GLU HG3 H 2.15 0.02 2 64 8 8 GLU CA C 51.8 0.3 1 65 8 8 GLU CB C 26.0 0.3 1 66 8 8 GLU CG C 32.5 0.3 1 67 8 8 GLU N N 118.7 0.3 1 68 9 9 PRO HA H 4.21 0.02 1 69 9 9 PRO HB2 H 2.16 0.02 2 70 9 9 PRO HB3 H 2.10 0.02 2 71 9 9 PRO HG2 H 1.90 0.02 2 72 9 9 PRO HG3 H 1.74 0.02 2 73 9 9 PRO HD2 H 3.56 0.02 2 74 9 9 PRO HD3 H 3.88 0.02 2 75 9 9 PRO CA C 61.2 0.3 1 76 9 9 PRO CG C 28.3 0.3 1 77 9 9 PRO CD C 47.0 0.3 1 78 10 10 GLY H H 8.77 0.02 1 79 10 10 GLY HA2 H 3.97 0.02 2 80 10 10 GLY HA3 H 3.30 0.02 2 81 10 10 GLY CA C 41.6 0.3 1 82 10 10 GLY N N 111.0 0.3 1 83 11 11 VAL H H 8.30 0.02 1 84 11 11 VAL HA H 3.66 0.02 1 85 11 11 VAL HB H 2.69 0.02 1 86 11 11 VAL HG1 H 0.97 0.02 1 87 11 11 VAL HG2 H 0.80 0.02 1 88 11 11 VAL CA C 58.7 0.3 1 89 11 11 VAL CB C 25.4 0.3 1 90 11 11 VAL CG1 C 21.5 0.3 1 91 11 11 VAL CG2 C 19.5 0.3 1 92 11 11 VAL N N 114.4 0.3 1 93 12 12 ARG H H 6.47 0.02 1 94 12 12 ARG HA H 4.85 0.02 1 95 12 12 ARG HB2 H 1.21 0.02 2 96 12 12 ARG HB3 H 1.16 0.02 2 97 12 12 ARG HG2 H 1.37 0.02 2 98 12 12 ARG HG3 H 1.15 0.02 2 99 12 12 ARG HD2 H 3.10 0.02 2 100 12 12 ARG HD3 H 2.51 0.02 2 101 12 12 ARG CA C 49.1 0.3 1 102 12 12 ARG CB C 30.4 0.3 1 103 12 12 ARG CG C 23.7 0.3 1 104 12 12 ARG CD C 39.6 0.3 1 105 12 12 ARG N N 116.1 0.3 1 106 19 13 CYS H H 7.47 0.02 1 107 19 13 CYS HA H 3.99 0.02 1 108 19 13 CYS HB2 H 3.22 0.02 2 109 19 13 CYS HB3 H 3.11 0.02 2 110 19 13 CYS CA C 54.5 0.3 1 111 19 13 CYS CB C 40.6 0.3 1 112 19 13 CYS N N 119.1 0.3 1 113 20 14 LEU H H 7.31 0.02 1 114 20 14 LEU HA H 4.49 0.02 1 115 20 14 LEU HB2 H 1.98 0.02 2 116 20 14 LEU HB3 H 1.31 0.02 2 117 20 14 LEU HG H 1.46 0.02 1 118 20 14 LEU HD1 H 0.85 0.02 1 119 20 14 LEU HD2 H 0.83 0.02 1 120 20 14 LEU CA C 53.3 0.3 1 121 20 14 LEU CB C 41.9 0.3 1 122 20 14 LEU CG C 23.9 0.3 1 123 20 14 LEU CD1 C 20.7 0.3 1 124 20 14 LEU CD2 C 23.5 0.3 1 125 20 14 LEU N N 112.8 0.3 1 126 21 15 ILE H H 8.83 0.02 1 127 21 15 ILE HA H 4.31 0.02 1 128 21 15 ILE HB H 1.70 0.02 1 129 21 15 ILE HG12 H 1.23 0.02 2 130 21 15 ILE HG13 H 0.83 0.02 2 131 21 15 ILE HG2 H 0.24 0.02 1 132 21 15 ILE HD1 H 0.66 0.02 1 133 21 15 ILE CA C 61.3 0.3 1 134 21 15 ILE CG1 C 24.5 0.3 1 135 21 15 ILE CG2 C 14.2 0.3 1 136 21 15 ILE CD1 C 10.3 0.3 1 137 22 16 TRP H H 8.51 0.02 1 138 22 16 TRP HA H 4.48 0.02 1 139 22 16 TRP HB2 H 3.31 0.02 2 140 22 16 TRP HB3 H 3.28 0.02 2 141 22 16 TRP HD1 H 7.22 0.02 1 142 22 16 TRP HE1 H 10.83 0.02 1 143 22 16 TRP HE3 H 7.57 0.02 1 144 22 16 TRP HZ2 H 7.31 0.02 1 145 22 16 TRP HZ3 H 6.95 0.02 1 146 22 16 TRP HH2 H 7.04 0.02 1 147 22 16 TRP CA C 50.9 0.3 1 148 22 16 TRP CB C 25.7 0.3 1 149 22 16 TRP N N 113.4 0.3 1 150 22 16 TRP NE1 N 131.0 0.3 1 151 23 17 CYS H H 7.56 0.02 1 152 23 17 CYS HA H 4.67 0.02 1 153 23 17 CYS HB2 H 3.17 0.02 2 154 23 17 CYS HB3 H 3.15 0.02 2 155 23 17 CYS CA C 50.8 0.3 1 156 23 17 CYS CB C 41.6 0.3 1 157 23 17 CYS N N 119.1 0.3 1 158 24 18 ASP H H 7.94 0.02 1 159 24 18 ASP HA H 4.25 0.02 1 160 24 18 ASP HB2 H 2.60 0.02 2 161 24 18 ASP HB3 H 2.35 0.02 2 162 24 18 ASP CA C 49.5 0.3 1 163 24 18 ASP CB C 38.4 0.3 1 164 24 18 ASP N N 122.5 0.3 1 stop_ save_