data_30230 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Lasso Peptide Klebsidin ; _BMRB_accession_number 30230 _BMRB_flat_file_name bmr30230.str _Entry_type original _Submission_date 2017-01-13 _Accession_date 2017-01-13 _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 Bushin L. B. . 2 Metelev M. . . 3 Severinov K. . . 4 Seyedsayamdost M. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-04-20 update BMRB 'update entry citation' 2017-02-02 original author 'original release' stop_ _Original_release_date 2017-01-30 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Acinetodin and Klebsidin, RNA Polymerase Targeting Lasso Peptides Produced by Human Isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28106375 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Metelev M. . . 2 Arseniev A. . . 3 Bushin L. B. . 4 Kuznedelov K. . . 5 Artamonova T. O. . 6 Kondratenko R. . . 7 Khodorkovskii M. . . 8 Seyedsayamdost M. R. . 9 Severinov K. . . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_volume 12 _Journal_issue 3 _Journal_ISSN 1554-8937 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 814 _Page_last 824 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Klebsidin _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 2052.247 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; GSDGPIIEFFNPNGVMHYG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 ASP 4 GLY 5 PRO 6 ILE 7 ILE 8 GLU 9 PHE 10 PHE 11 ASN 12 PRO 13 ASN 14 GLY 15 VAL 16 MET 17 HIS 18 TYR 19 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 'Klebsiella pneumoniae' 1455603 Bacteria . Klebsiella pneumoniae 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' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '10 mg/mL Klebsidin, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name MestReNova _Version . loop_ _Vendor _Address _Electronic_address Mestrelab . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _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_2D_1H-1H_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _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 . Pa temperature 283 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 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 '1D 1H' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-13C HMBC' 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 7.410 0.005 . 2 1 1 GLY HA2 H 3.495 0.010 . 3 2 2 SER H H 9.320 0.010 . 4 2 2 SER HA H 4.440 0.010 . 5 2 2 SER HB2 H 3.750 0.010 . 6 2 2 SER HB3 H 3.780 0.010 . 7 3 3 ASP H H 8.444 0.050 . 8 3 3 ASP HA H 4.820 0.010 . 9 3 3 ASP HB2 H 2.620 0.010 . 10 3 3 ASP HB3 H 2.550 0.010 . 11 4 4 GLY H H 7.900 0.010 . 12 4 4 GLY HA2 H 3.410 0.010 . 13 4 4 GLY HA3 H 4.110 0.010 . 14 5 5 PRO HA H 4.180 0.010 . 15 5 5 PRO HB2 H 1.730 0.010 . 16 5 5 PRO HB3 H 1.990 0.010 . 17 5 5 PRO HG2 H 1.720 0.010 . 18 5 5 PRO HG3 H 1.780 0.010 . 19 5 5 PRO HD2 H 3.380 0.010 . 20 5 5 PRO HD3 H 3.140 0.010 . 21 6 6 ILE H H 7.970 0.010 . 22 6 6 ILE HA H 4.100 0.010 . 23 6 6 ILE HB H 0.690 0.010 . 24 6 6 ILE HG12 H 1.000 0.010 . 25 6 6 ILE HG13 H 0.670 0.010 . 26 6 6 ILE HG2 H 0.690 0.010 . 27 6 6 ILE HD1 H 0.370 0.010 . 28 7 7 ILE H H 8.328 0.010 . 29 7 7 ILE HA H 3.520 0.010 . 30 7 7 ILE HB H 1.380 0.010 . 31 7 7 ILE HG12 H 0.720 0.010 . 32 7 7 ILE HG13 H 1.260 0.010 . 33 7 7 ILE HG2 H 0.530 0.010 . 34 7 7 ILE HD1 H 0.520 0.010 . 35 8 8 GLU H H 7.820 0.010 . 36 8 8 GLU HA H 3.730 0.005 . 37 8 8 GLU HB2 H 1.490 0.010 . 38 8 8 GLU HB3 H 1.130 0.010 . 39 8 8 GLU HG2 H 1.800 0.005 . 40 8 8 GLU HG3 H 1.580 0.005 . 41 9 9 PHE H H 7.690 0.010 . 42 9 9 PHE HA H 4.095 0.010 . 43 9 9 PHE HB2 H 2.710 0.010 . 44 9 9 PHE HB3 H 2.850 0.010 . 45 9 9 PHE HD1 H 6.930 0.010 . 46 9 9 PHE HD2 H 6.930 0.010 . 47 9 9 PHE HE1 H 7.100 0.010 . 48 9 9 PHE HE2 H 7.100 0.010 . 49 9 9 PHE HZ H 7.050 0.010 . 50 10 10 PHE HA H 4.150 0.010 . 51 10 10 PHE HB2 H 2.790 0.010 . 52 10 10 PHE HB3 H 2.520 0.010 . 53 10 10 PHE HD1 H 6.780 0.010 . 54 10 10 PHE HD2 H 6.780 0.010 . 55 10 10 PHE HE1 H 6.990 0.010 . 56 10 10 PHE HE2 H 6.990 0.010 . 57 10 10 PHE HZ H 6.950 0.010 . 58 12 12 PRO HA H 4.015 0.010 . 59 12 12 PRO HB2 H 2.000 0.010 . 60 12 12 PRO HB3 H 1.680 0.010 . 61 12 12 PRO HD2 H 3.390 0.010 . 62 12 12 PRO HD3 H 3.160 0.010 . 63 15 15 VAL HA H 3.740 0.010 . 64 15 15 VAL HB H 1.810 0.010 . 65 15 15 VAL HG1 H 0.650 0.010 . 66 15 15 VAL HG2 H 0.650 0.010 . 67 16 16 MET H H 8.060 0.010 . 68 16 16 MET HA H 5.390 0.010 . 69 16 16 MET HB2 H 2.090 0.010 . 70 16 16 MET HB3 H 1.530 0.010 . 71 16 16 MET HG2 H 2.160 0.010 . 72 16 16 MET HG3 H 2.220 0.010 . 73 16 16 MET HE H 1.790 0.000 . 74 17 17 HIS HA H 5.390 0.000 . 75 17 17 HIS HB2 H 2.510 0.010 . 76 17 17 HIS HB3 H 3.000 0.010 . 77 17 17 HIS HD2 H 6.360 0.000 . 78 17 17 HIS HE1 H 8.340 0.010 . 79 18 18 TYR H H 9.400 0.010 . 80 18 18 TYR HA H 4.645 0.010 . 81 18 18 TYR HB2 H 2.930 0.000 . 82 18 18 TYR HB3 H 2.890 0.000 . 83 18 18 TYR HD1 H 6.700 0.000 . 84 18 18 TYR HD2 H 6.700 0.000 . 85 18 18 TYR HE1 H 6.580 0.000 . 86 18 18 TYR HE2 H 6.580 0.000 . 87 19 19 GLY H H 8.030 0.010 . 88 19 19 GLY HA2 H 3.730 0.010 . 89 19 19 GLY HA3 H 3.670 0.010 . stop_ save_