data_19250 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE OF LASSO PEPTIDE ASTEXIN3 ; _BMRB_accession_number 19250 _BMRB_flat_file_name bmr19250.str _Entry_type original _Submission_date 2013-05-18 _Accession_date 2013-05-18 _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 Mikhail O. . 2 Link 'A. James' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-11 update BMRB 'update entry citation' 2013-07-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Discovery and characterization of an isopeptidase that linearizes lasso peptides.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23862624 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maksimov Mikhail O. . 2 Link 'A. James' . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 135 _Journal_issue 32 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12038 _Page_last 12047 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LASSO PEPTIDE ASTEXIN3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ASTEXIN3 $ASTEXIN3 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_ASTEXIN3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ASTEXIN3 _Molecular_mass 2542.775 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; GPTPMVGLDSVSGQYWDQHA PLAD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 THR 4 PRO 5 MET 6 VAL 7 GLY 8 LEU 9 ASP 10 SER 11 VAL 12 SER 13 GLY 14 GLN 15 TYR 16 TRP 17 ASP 18 GLN 19 HIS 20 ALA 21 PRO 22 LEU 23 ALA 24 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 25783 LASSO_PEPTIDE_ASTEXIN3 100.00 24 100.00 100.00 1.41e-07 PDB 2M8F "Structure Of Lasso Peptide Astexin3" 100.00 24 100.00 100.00 1.41e-07 PDB 2N6V "Solution Study Of Astexin3" 100.00 24 100.00 100.00 1.41e-07 GB ADU14098 "hypothetical protein Astex_2447 [Asticcacaulis excentricus CB 48]" 100.00 49 100.00 100.00 4.71e-08 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 $ASTEXIN3 'ASTICCACAULIS EXCENTRICUS' 78587 BACTERIA . ASTICCACAULIS EXCENTRICUS CB48 'ACCESSION\: YP_004088249' 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 $ASTEXIN3 '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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ASTEXIN3 16.25 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 6.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address Ponder . . stop_ loop_ _Task processing stop_ _Details . save_ save_MESTRENOVA _Saveframe_category software _Name MESTRENOVA _Version 7.0.3 loop_ _Vendor _Address _Electronic_address 'MestreLab Research, S.S.L., Santiago de Compostella, Spain' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TINKER _Saveframe_category software _Name TINKER _Version 6.0 loop_ _Vendor _Address _Electronic_address Ponder . . stop_ loop_ _Task refinement 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 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 2.51 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_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 ASTEXIN3 _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 7.48 0.03 1 2 1 1 GLY HA2 H 3.96 0.02 2 3 1 1 GLY HA3 H 4.00 0.02 2 4 2 2 PRO HA H 4.44 0.04 1 5 2 2 PRO HB2 H 2.09 0.02 2 6 2 2 PRO HB3 H 2.23 0.03 2 7 2 2 PRO HG2 H 1.91 0.04 2 8 2 2 PRO HG3 H 1.97 0.05 2 9 2 2 PRO HD2 H 3.70 0.03 1 10 2 2 PRO HD3 H 3.70 0.03 1 11 3 3 THR H H 7.82 0.02 1 12 3 3 THR HA H 4.63 0.02 1 13 3 3 THR HB H 4.23 0.03 1 14 3 3 THR HG1 H 4.97 0.03 1 15 3 3 THR HG2 H 1.07 0.03 1 16 4 4 PRO HA H 4.44 0.04 1 17 4 4 PRO HB2 H 2.09 0.05 1 18 4 4 PRO HB3 H 2.09 0.05 1 19 4 4 PRO HG2 H 1.87 0.03 2 20 4 4 PRO HG3 H 1.97 0.04 2 21 4 4 PRO HD2 H 3.79 0.04 1 22 4 4 PRO HD3 H 3.79 0.04 1 23 5 5 MET H H 7.93 0.03 1 24 5 5 MET HA H 4.50 0.03 1 25 5 5 MET HB2 H 1.84 0.02 1 26 5 5 MET HB3 H 1.84 0.02 1 27 5 5 MET HG2 H 2.28 0.03 1 28 5 5 MET HG3 H 2.28 0.03 1 29 5 5 MET HE H 1.69 0.03 1 30 6 6 VAL H H 8.35 0.03 1 31 6 6 VAL HA H 4.13 0.03 1 32 6 6 VAL HB H 1.95 0.04 1 33 6 6 VAL HG1 H 0.93 0.04 1 34 6 6 VAL HG2 H 0.93 0.04 1 35 7 7 GLY H H 7.21 0.04 1 36 7 7 GLY HA2 H 3.59 0.02 2 37 7 7 GLY HA3 H 3.70 0.02 2 38 8 8 LEU HA H 4.46 0.04 1 39 8 8 LEU HB2 H 1.33 0.03 2 40 8 8 LEU HB3 H 1.56 0.05 2 41 8 8 LEU HG H 1.43 0.03 1 42 8 8 LEU HD1 H 0.84 0.04 1 43 8 8 LEU HD2 H 0.84 0.04 1 44 9 9 ASP H H 8.02 0.03 1 45 9 9 ASP HA H 4.45 0.05 1 46 9 9 ASP HB2 H 3.16 0.04 2 47 9 9 ASP HB3 H 2.74 0.04 2 48 10 10 SER H H 7.33 0.03 1 49 10 10 SER HA H 4.22 0.04 1 50 10 10 SER HB2 H 3.41 0.02 1 51 10 10 SER HB3 H 3.41 0.02 1 52 11 11 VAL H H 8.37 0.05 1 53 11 11 VAL HA H 4.03 0.04 1 54 11 11 VAL HB H 2.05 0.05 1 55 11 11 VAL HG1 H 0.92 0.04 1 56 11 11 VAL HG2 H 0.92 0.04 1 57 12 12 SER H H 7.37 0.03 1 58 12 12 SER HA H 4.21 0.03 1 59 12 12 SER HB2 H 3.49 0.03 2 60 12 12 SER HB3 H 3.66 0.06 2 61 13 13 GLY H H 8.15 0.03 1 62 13 13 GLY HA2 H 3.79 0.06 2 63 13 13 GLY HA3 H 4.13 0.03 2 64 14 14 GLN HA H 4.34 0.04 1 65 14 14 GLN HB2 H 1.57 0.03 2 66 14 14 GLN HB3 H 1.69 0.05 2 67 14 14 GLN HG2 H 2.23 0.04 1 68 14 14 GLN HG3 H 2.23 0.04 1 69 14 14 GLN HE21 H 6.95 0.04 2 70 14 14 GLN HE22 H 6.51 0.03 2 71 15 15 TYR H H 7.18 0.03 1 72 15 15 TYR HA H 4.89 0.04 1 73 15 15 TYR HB2 H 1.92 0.04 2 74 15 15 TYR HB3 H 1.99 0.03 2 75 15 15 TYR HD1 H 6.77 0.02 3 76 15 15 TYR HD2 H 6.77 0.02 3 77 15 15 TYR HE1 H 6.77 0.02 3 78 15 15 TYR HE2 H 6.77 0.02 3 79 15 15 TYR HH H 8.92 0.06 1 80 16 16 TRP H H 8.19 0.04 1 81 16 16 TRP HA H 4.44 0.03 1 82 16 16 TRP HB2 H 2.93 0.04 2 83 16 16 TRP HB3 H 3.46 0.03 2 84 16 16 TRP HD1 H 7.31 0.02 1 85 16 16 TRP HE3 H 7.81 0.03 1 86 16 16 TRP HZ2 H 7.27 0.03 1 87 16 16 TRP HZ3 H 6.95 0.04 1 88 16 16 TRP HH2 H 7.02 0.04 1 89 17 17 ASP H H 7.56 0.03 1 90 17 17 ASP HA H 4.50 0.02 1 91 17 17 ASP HB2 H 2.72 0.05 2 92 17 17 ASP HB3 H 2.82 0.05 2 93 18 18 GLN H H 7.62 0.04 1 94 18 18 GLN HA H 3.95 0.03 1 95 18 18 GLN HB2 H 1.72 0.03 2 96 18 18 GLN HB3 H 1.77 0.04 2 97 18 18 GLN HG2 H 2.04 0.04 1 98 18 18 GLN HG3 H 2.04 0.04 1 99 18 18 GLN HE21 H 7.36 0.04 2 100 18 18 GLN HE22 H 7.00 0.04 2 101 19 19 HIS H H 8.09 0.04 1 102 19 19 HIS HA H 4.54 0.03 1 103 19 19 HIS HB2 H 3.00 0.06 1 104 19 19 HIS HB3 H 3.00 0.06 1 105 19 19 HIS HD1 H 10.80 0.03 1 106 19 19 HIS HD2 H 7.02 0.02 1 107 19 19 HIS HE1 H 7.32 0.05 1 108 20 20 ALA H H 8.23 0.04 1 109 20 20 ALA HA H 4.48 0.04 1 110 20 20 ALA HB H 1.23 0.04 1 111 21 21 PRO HA H 4.35 0.02 1 112 21 21 PRO HB2 H 2.03 0.03 1 113 21 21 PRO HB3 H 2.03 0.03 1 114 21 21 PRO HG2 H 1.87 0.04 1 115 21 21 PRO HG3 H 1.87 0.04 1 116 21 21 PRO HD2 H 3.56 0.05 1 117 21 21 PRO HD3 H 3.56 0.05 1 118 22 22 LEU H H 7.89 0.02 1 119 22 22 LEU HA H 4.25 0.02 1 120 22 22 LEU HB2 H 1.46 0.05 1 121 22 22 LEU HB3 H 1.46 0.05 1 122 22 22 LEU HG H 1.62 0.03 1 123 22 22 LEU HD1 H 0.85 0.03 1 124 22 22 LEU HD2 H 0.85 0.03 1 125 23 23 ALA H H 7.88 0.03 1 126 23 23 ALA HA H 4.26 0.02 1 127 23 23 ALA HB H 1.21 0.03 1 128 24 24 ASP H H 8.13 0.02 1 129 24 24 ASP HA H 4.52 0.02 1 130 24 24 ASP HB2 H 2.60 0.03 2 131 24 24 ASP HB3 H 2.67 0.02 2 stop_ save_