data_34479 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of class IV lasso peptide felipeptin A2 from Amycolatopsis sp. YIM10 ; _BMRB_accession_number 34479 _BMRB_flat_file_name bmr34479.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" 77 "13C chemical shifts" 45 "15N chemical shifts" 12 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 A2, CYS-LEU-ILE-PHE-CYS' _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 1867.116 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; GGGGRGYEYNKQCLIFC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 GLY 3 GLY 4 GLY 5 ARG 6 GLY 7 TYR 8 GLU 9 TYR 10 ASN 11 LYS 12 GLN 13 CYS 14 LEU 15 ILE 16 PHE 17 CYS 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 A2, 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 . 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 'ionic strength' 0.5 . mM 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 8.19 0.02 1 2 1 1 GLY HA2 H 3.87 0.02 2 3 1 1 GLY HA3 H 3.57 0.02 2 4 1 1 GLY CA C 43.3 0.3 1 5 1 1 GLY N N 104.6 0.3 1 6 2 2 GLY H H 8.19 0.02 1 7 2 2 GLY HA2 H 4.04 0.02 2 8 2 2 GLY HA3 H 3.50 0.02 2 9 2 2 GLY CA C 42.5 0.3 1 10 2 2 GLY N N 116.8 0.3 1 11 3 3 GLY H H 7.25 0.02 1 12 3 3 GLY HA2 H 4.10 0.02 2 13 3 3 GLY HA3 H 3.27 0.02 2 14 3 3 GLY CA C 40.4 0.3 1 15 3 3 GLY N N 102.0 0.3 1 16 4 4 GLY H H 8.68 0.02 1 17 4 4 GLY HA2 H 3.35 0.02 2 18 4 4 GLY HA3 H 3.88 0.02 2 19 4 4 GLY CA C 43.1 0.3 1 20 4 4 GLY N N 107.5 0.3 1 21 5 5 ARG H H 8.23 0.02 1 22 5 5 ARG HA H 5.27 0.02 1 23 5 5 ARG HB2 H 1.43 0.02 2 24 5 5 ARG HB3 H 1.49 0.02 2 25 5 5 ARG HG2 H 1.37 0.02 1 26 5 5 ARG HD2 H 3.09 0.02 1 27 5 5 ARG CA C 49.4 0.3 1 28 5 5 ARG CB C 31.3 0.3 1 29 5 5 ARG CG C 24.9 0.3 1 30 5 5 ARG CD C 39.7 0.3 1 31 5 5 ARG N N 120.1 0.3 1 32 6 6 GLY H H 7.53 0.02 1 33 6 6 GLY HA2 H 4.04 0.02 2 34 6 6 GLY HA3 H 3.17 0.02 2 35 6 6 GLY CA C 44.0 0.3 1 36 6 6 GLY N N 106.7 0.3 1 37 7 7 TYR HA H 4.29 0.02 1 38 7 7 TYR HB2 H 2.39 0.02 2 39 7 7 TYR HB3 H 3.41 0.02 2 40 7 7 TYR HD2 H 7.01 0.02 1 41 7 7 TYR HE2 H 6.69 0.02 1 42 7 7 TYR CA C 54.4 0.3 1 43 7 7 TYR CB C 35.3 0.3 1 44 7 7 TYR CG C 155.6 0.3 1 45 7 7 TYR CD2 C 129.1 0.3 1 46 7 7 TYR CE2 C 114.8 0.3 1 47 8 8 GLU H H 8.34 0.02 1 48 8 8 GLU HA H 4.18 0.02 1 49 8 8 GLU HB2 H 1.87 0.02 2 50 8 8 GLU HB3 H 1.96 0.02 2 51 8 8 GLU HG2 H 2.13 0.02 1 52 8 8 GLU CA C 54.3 0.3 1 53 8 8 GLU CB C 26.6 0.3 1 54 8 8 GLU CG C 35.3 0.3 1 55 8 8 GLU CD C 174.5 0.3 1 56 8 8 GLU N N 114.2 0.3 1 57 9 9 TYR H H 8.60 0.02 1 58 9 9 TYR HA H 4.06 0.02 1 59 9 9 TYR HB2 H 2.92 0.02 2 60 9 9 TYR HB3 H 2.95 0.02 2 61 9 9 TYR HD1 H 7.04 0.02 1 62 9 9 TYR HE1 H 6.67 0.02 1 63 9 9 TYR CA C 57.7 0.3 1 64 9 9 TYR CB C 34.5 0.3 1 65 9 9 TYR CG C 155.9 0.3 1 66 9 9 TYR CD2 C 129.6 0.3 1 67 9 9 TYR CE2 C 114.8 0.3 1 68 9 9 TYR N N 121.2 0.3 1 69 10 10 ASN H H 7.12 0.02 1 70 10 10 ASN HA H 4.33 0.02 1 71 10 10 ASN HB2 H 2.33 0.02 2 72 10 10 ASN HB3 H 3.03 0.02 2 73 10 10 ASN HD21 H 8.09 0.02 1 74 10 10 ASN HD22 H 5.93 0.02 1 75 10 10 ASN CA C 48.1 0.3 1 76 10 10 ASN CB C 34.3 0.3 1 77 10 10 ASN N N 111.5 0.3 1 78 11 11 LYS H H 7.97 0.02 1 79 11 11 LYS HA H 3.86 0.02 1 80 11 11 LYS HB2 H 2.05 0.02 2 81 11 11 LYS HB3 H 2.02 0.02 2 82 11 11 LYS HG2 H 1.26 0.02 1 83 11 11 LYS HD2 H 1.55 0.02 2 84 11 11 LYS HD3 H 1.52 0.02 2 85 11 11 LYS HE2 H 2.75 0.02 1 86 11 11 LYS HZ H 5.35 0.02 1 87 11 11 LYS CA C 53.9 0.3 1 88 11 11 LYS CB C 25.5 0.3 1 89 11 11 LYS CG C 21.8 0.3 1 90 11 11 LYS CD C 26.4 0.3 1 91 11 11 LYS CE C 38.5 0.3 1 92 11 11 LYS N N 108.0 0.3 1 93 12 12 GLN H H 6.58 0.02 1 94 12 12 GLN HA H 4.51 0.02 1 95 12 12 GLN HB2 H 1.74 0.02 1 96 12 12 GLN HG2 H 2.28 0.02 2 97 12 12 GLN HG3 H 1.95 0.02 2 98 12 12 GLN HE21 H 7.55 0.02 1 99 12 12 GLN HE22 H 7.10 0.02 1 100 12 12 GLN CA C 50.3 0.3 1 101 12 12 GLN CB C 26.3 0.3 1 102 12 12 GLN CG C 30.5 0.3 1 103 12 12 GLN N N 113.9 0.3 1 104 19 14 LEU H H 8.19 0.02 1 105 19 14 LEU HA H 4.36 0.02 1 106 19 14 LEU HB2 H 1.86 0.02 2 107 19 14 LEU HB3 H 1.30 0.02 2 108 19 14 LEU HG H 1.45 0.02 1 109 19 14 LEU HD1 H 0.95 0.02 1 110 19 14 LEU HD2 H 0.80 0.02 1 111 19 14 LEU CA C 52.4 0.3 1 112 19 14 LEU CB C 41.9 0.3 1 113 19 14 LEU CG C 24.8 0.3 1 114 19 14 LEU CD1 C 21.1 0.3 1 115 19 14 LEU CD2 C 23.6 0.3 1 116 20 15 ILE H H 7.11 0.02 1 117 20 15 ILE HA H 3.85 0.02 1 118 20 15 ILE HB H 1.65 0.02 1 119 20 15 ILE HG12 H 1.24 0.02 2 120 20 15 ILE HG13 H 0.78 0.02 2 121 20 15 ILE HG2 H 0.34 0.02 1 122 20 15 ILE HD1 H 0.68 0.02 1 123 20 15 ILE CG1 C 24.4 0.3 1 124 20 15 ILE CG2 C 14.2 0.3 1 125 20 15 ILE CD1 C 10.6 0.3 1 126 20 15 ILE N N 103.5 0.3 1 127 21 16 PHE HB2 H 3.00 0.02 1 128 21 16 PHE HD2 H 7.30 0.02 1 129 21 16 PHE HE2 H 7.24 0.02 1 130 21 16 PHE HZ H 7.17 0.02 1 131 21 16 PHE CG C 156.3 0.3 1 132 21 16 PHE CD2 C 129.0 0.3 1 133 21 16 PHE CE2 C 127.8 0.3 1 134 21 16 PHE CZ C 125.7 0.3 1 stop_ save_