data_18481 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF LASSO PEPTIDE ASTEXIN1 ; _BMRB_accession_number 18481 _BMRB_flat_file_name bmr18481.str _Entry_type original _Submission_date 2012-05-25 _Accession_date 2012-05-25 _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 Maksimov M. O. . 2 Link A. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 141 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-08 update BMRB 'update entry citation' 2012-09-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Precursor-centric genome-mining approach for lasso peptide discovery.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22949633 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maksimov Mikhail O. . 2 Pelczer Istvan . . 3 Link 'A. James' . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 109 _Journal_issue 38 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15223 _Page_last 15228 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ASTEXIN1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ASTEXIN1 $ASTEXIN1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_ASTEXIN1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ASTEXIN1 _Molecular_mass 2583.721 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; GLSQGVEPDIGQTYFEESRI NQD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 SER 4 GLN 5 GLY 6 VAL 7 GLU 8 PRO 9 ASP 10 ILE 11 GLY 12 GLN 13 THR 14 TYR 15 PHE 16 GLU 17 GLU 18 SER 19 ARG 20 ILE 21 ASN 22 GLN 23 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18948 ASTEXIN-1(19) 82.61 19 100.00 100.00 1.89e-03 BMRB 25754 LASSO_PEPTIDE_ASTEXIN1 100.00 23 100.00 100.00 1.83e-06 PDB 2LTI "Structure Of Lasso Peptide Astexin1" 100.00 23 100.00 100.00 1.83e-06 PDB 2M37 "Structure Of Lasso Peptide Astexin-1" 82.61 19 100.00 100.00 1.89e-03 PDB 2N68 "Solution Study Of Astexin1" 100.00 23 100.00 100.00 1.83e-06 GB ADU13884 "hypothetical protein Astex_2228 [Asticcacaulis excentricus CB 48]" 100.00 51 100.00 100.00 6.83e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $ASTEXIN1 a-proteobacteria 78587 Bacteria . ASTICCACAULIS EXCENTRICUS CB48 'ACCESSION\: YP_004088035' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $ASTEXIN1 'recombinant technology' BACTERIA ESCHERICHIA COLI BL21 PLASMID PASK-75 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '4.4 MG/ML OF ASTEXIN1' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ASTEXIN1 4.4 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA_TINKER _Saveframe_category software _Name CYANA_TINKER _Version '2.1, 6.0' loop_ _Vendor _Address _Electronic_address 'GUNTERT, P. (CYANA), PONDER, J. (TINKER)' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_MESTRENOVA _Saveframe_category software _Name MESTRENOVA _Version 7.0.3 loop_ _Vendor _Address _Electronic_address 'Mestrelab Research' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer BRUKER _Model AVANCE-III _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample save_ save_2D_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample 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 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 H 1 'methyl protons' ppm 2.50 internal indirect . . . 1.000000000 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D TOCSY' '2D NOESY' '2D COSY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ASTEXIN1 _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 HA2 H 3.687 0.007 2 2 1 1 GLY HA3 H 3.884 0.013 2 3 1 1 GLY H H 8.224 0.003 1 4 2 2 LEU H H 8.093 0.002 1 5 2 2 LEU HA H 4.343 0.005 1 6 2 2 LEU HB2 H 1.568 0.013 2 7 2 2 LEU HB3 H 1.504 0.014 2 8 2 2 LEU HD1 H 0.867 0.015 2 9 2 2 LEU HD2 H 0.867 0.015 2 10 3 3 SER H H 7.783 0.002 1 11 3 3 SER HA H 4.275 0.005 1 12 3 3 SER HB2 H 3.591 0.012 2 13 3 3 SER HB3 H 3.645 0.014 2 14 3 3 SER HG H 4.963 0.009 1 15 4 4 GLN H H 7.962 0.004 1 16 4 4 GLN HA H 4.260 0.006 1 17 4 4 GLN HB2 H 1.809 0.029 2 18 4 4 GLN HB3 H 1.903 0.023 2 19 4 4 GLN HG2 H 2.120 0.033 2 20 4 4 GLN HG3 H 2.120 0.033 2 21 4 4 GLN HE21 H 7.277 0.015 2 22 4 4 GLN HE22 H 6.853 0.007 2 23 5 5 GLY H H 8.187 0.002 1 24 5 5 GLY HA2 H 3.757 0.008 2 25 5 5 GLY HA3 H 3.904 0.010 2 26 6 6 VAL H H 7.789 0.004 1 27 6 6 VAL HA H 4.134 0.004 1 28 6 6 VAL HB H 2.160 0.010 1 29 6 6 VAL HG1 H 0.844 0.009 2 30 6 6 VAL HG2 H 0.844 0.009 2 31 7 7 GLU H H 7.693 0.003 1 32 7 7 GLU HA H 4.560 0.004 1 33 7 7 GLU HB2 H 1.700 0.015 2 34 7 7 GLU HB3 H 1.923 0.009 2 35 7 7 GLU HG2 H 2.310 0.010 2 36 7 7 GLU HG3 H 2.310 0.010 2 37 8 8 PRO HA H 4.334 0.006 1 38 8 8 PRO HB2 H 2.081 0.011 2 39 8 8 PRO HB3 H 2.081 0.011 2 40 8 8 PRO HG2 H 1.845 0.020 2 41 8 8 PRO HG3 H 1.845 0.020 2 42 8 8 PRO HD2 H 3.593 0.010 2 43 8 8 PRO HD3 H 3.593 0.010 2 44 9 9 ASP H H 8.195 0.002 1 45 9 9 ASP HA H 4.575 0.006 1 46 9 9 ASP HB2 H 2.594 0.017 2 47 9 9 ASP HB3 H 2.594 0.017 2 48 10 10 ILE H H 7.617 0.002 1 49 10 10 ILE HA H 4.126 0.005 1 50 10 10 ILE HB H 1.722 0.017 1 51 10 10 ILE HG12 H 1.426 0.017 2 52 10 10 ILE HG13 H 1.426 0.017 2 53 10 10 ILE HG2 H 1.067 0.017 1 54 10 10 ILE HD1 H 0.823 0.012 1 55 11 11 GLY H H 8.307 0.006 1 56 11 11 GLY HA2 H 3.674 0.007 2 57 11 11 GLY HA3 H 3.756 0.019 2 58 12 12 GLN H H 7.945 0.003 1 59 12 12 GLN HA H 4.307 0.008 1 60 12 12 GLN HB2 H 1.783 0.022 2 61 12 12 GLN HB3 H 1.870 0.022 2 62 12 12 GLN HG2 H 2.089 0.018 2 63 12 12 GLN HG3 H 2.089 0.018 2 64 12 12 GLN HE21 H 7.310 0.003 2 65 12 12 GLN HE22 H 6.844 0.005 2 66 13 13 THR H H 7.745 0.002 1 67 13 13 THR HA H 4.169 0.005 1 68 13 13 THR HB H 3.903 0.010 1 69 13 13 THR HG1 H 4.904 0.011 1 70 13 13 THR HG2 H 0.941 0.013 1 71 14 14 TYR H H 7.739 0.002 1 72 14 14 TYR HA H 4.417 0.005 1 73 14 14 TYR HB2 H 2.640 0.010 2 74 14 14 TYR HB3 H 2.853 0.017 2 75 14 14 TYR HD1 H 6.950 0.003 3 76 14 14 TYR HD2 H 6.950 0.003 3 77 14 14 TYR HE1 H 6.596 0.002 3 78 14 14 TYR HE2 H 6.596 0.002 3 79 14 14 TYR HH H 9.120 0.002 1 80 15 15 PHE H H 8.178 0.003 1 81 15 15 PHE HA H 4.517 0.006 1 82 15 15 PHE HB2 H 2.807 0.013 2 83 15 15 PHE HB3 H 3.008 0.015 2 84 15 15 PHE HD1 H 7.242 0.003 3 85 15 15 PHE HD2 H 7.242 0.003 3 86 15 15 PHE HE1 H 7.242 0.003 3 87 15 15 PHE HE2 H 7.242 0.003 3 88 16 16 GLU H H 8.152 0.005 1 89 16 16 GLU HA H 4.292 0.003 1 90 16 16 GLU HB2 H 1.761 0.012 2 91 16 16 GLU HB3 H 1.896 0.012 2 92 16 16 GLU HG2 H 2.268 0.006 2 93 16 16 GLU HG3 H 2.268 0.006 2 94 17 17 GLU H H 8.002 0.002 1 95 17 17 GLU HA H 4.318 0.005 1 96 17 17 GLU HB2 H 1.754 0.006 2 97 17 17 GLU HB3 H 1.902 0.009 2 98 17 17 GLU HG2 H 2.274 0.005 2 99 17 17 GLU HG3 H 2.274 0.005 2 100 18 18 SER H H 8.036 0.001 1 101 18 18 SER HA H 4.329 0.004 1 102 18 18 SER HB2 H 3.573 0.007 2 103 18 18 SER HB3 H 3.573 0.007 2 104 18 18 SER HG H 5.053 0.005 1 105 19 19 ARG H H 8.133 0.003 1 106 19 19 ARG HA H 4.335 0.013 1 107 19 19 ARG HB2 H 1.720 0.011 2 108 19 19 ARG HB3 H 1.720 0.011 2 109 19 19 ARG HG2 H 1.485 0.019 2 110 19 19 ARG HG3 H 1.526 0.014 2 111 19 19 ARG HD2 H 3.098 0.008 2 112 19 19 ARG HD3 H 3.098 0.008 2 113 19 19 ARG HH11 H 7.424 0.006 2 114 19 19 ARG HH12 H 7.424 0.006 2 115 19 19 ARG HH21 H 7.424 0.006 2 116 19 19 ARG HH22 H 7.424 0.006 2 117 20 20 ILE H H 7.823 0.002 1 118 20 20 ILE HA H 4.184 0.003 1 119 20 20 ILE HB H 1.704 0.009 1 120 20 20 ILE HG12 H 1.399 0.012 2 121 20 20 ILE HG13 H 1.399 0.012 2 122 20 20 ILE HG2 H 1.056 0.010 1 123 20 20 ILE HD1 H 0.813 0.100 1 124 21 21 ASN H H 8.212 0.003 1 125 21 21 ASN HA H 4.525 0.005 1 126 21 21 ASN HB2 H 2.431 0.013 2 127 21 21 ASN HB3 H 2.561 0.014 2 128 21 21 ASN HD21 H 7.430 0.004 2 129 21 21 ASN HD22 H 7.430 0.004 2 130 22 22 GLN H H 7.843 0.001 1 131 22 22 GLN HA H 4.234 0.002 1 132 22 22 GLN HB2 H 1.694 0.012 2 133 22 22 GLN HB3 H 1.894 0.019 2 134 22 22 GLN HG2 H 2.094 0.005 2 135 22 22 GLN HG3 H 2.094 0.005 2 136 22 22 GLN HE21 H 7.175 0.003 2 137 22 22 GLN HE22 H 7.175 0.003 2 138 23 23 ASP H H 8.313 0.001 1 139 23 23 ASP HA H 4.514 0.003 1 140 23 23 ASP HB2 H 2.586 0.013 2 141 23 23 ASP HB3 H 2.688 0.013 2 stop_ save_