data_25754 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Astexin1 ; _BMRB_accession_number 25754 _BMRB_flat_file_name bmr25754.str _Entry_type original _Submission_date 2015-08-13 _Accession_date 2015-08-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'LASSO PEPTIDE, ANTIMICROBIAL PEPTIDE' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Link 'A. James' . . 2 Maksimov Mikhail O. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 "13C chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-28 update BMRB 'update entry citation' 2015-11-02 original author 'original release' stop_ _Original_release_date 2015-11-02 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Elucidating the Specificity Determinants of the AtxE2 Lasso Peptide Isopeptidase ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26534965 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Maksimov Mikhail O. . 2 Koos Joseph D. . 3 Zong Chuhan . . 4 Link 'A. James' . . 5 Lisko Bozhena . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 52 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 30806 _Page_last 30812 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'LASSO peptide Astexin1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'LASSO peptide Astexin1' $LASSO_PEPTIDE_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_LASSO_PEPTIDE_ASTEXIN1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LASSO_PEPTIDE_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_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 SER 4 4 GLN 5 5 GLY 6 6 VAL 7 7 GLU 8 8 PRO 9 9 ASP 10 10 ILE 11 11 GLY 12 12 GLN 13 13 THR 14 14 TYR 15 15 PHE 16 16 GLU 17 17 GLU 18 18 SER 19 19 ARG 20 20 ILE 21 21 ASN 22 22 GLN 23 23 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 _Strain _Gene_mnemonic $LASSO_PEPTIDE_ASTEXIN1 a-proteobacteria 573065 Bacteria . Asticcacaulis excentricus 'CB 48' Astex_2228 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 $LASSO_PEPTIDE_ASTEXIN1 'recombinant technology' . Escherichia coli BL21 pASK75 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LASSO_PEPTIDE_ASTEXIN1 7.27 mg/mL 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Mestrenova _Saveframe_category software _Name Mestrenova _Version 9.0.0 loop_ _Vendor _Address _Electronic_address 'Mestrelab Research' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_GROMACS _Saveframe_category software _Name GROMACS _Version 4.6.5 loop_ _Vendor _Address _Electronic_address 'Hess, Kutzner, van der Spoel and Lindahl' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 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 water C 13 protons ppm 4.7 internal indirect . . . 0.251467875 water H 1 protons ppm 4.7 internal direct . . . 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_ _Software_label $Mestrenova stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'LASSO peptide 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 3.440 0.042 2 2 1 1 GLY HA3 H 2.960 0.041 2 3 1 1 GLY H H 7.116 0.023 1 4 1 1 GLY CA C 44.044 0.792 1 5 2 2 LEU H H 8.432 0.023 1 6 2 2 LEU HA H 4.819 0.043 1 7 2 2 LEU HB2 H 1.755 0.030 2 8 2 2 LEU HB3 H 1.356 0.038 2 9 2 2 LEU HG H 1.314 0.032 1 10 2 2 LEU HD1 H 0.756 0.021 2 11 2 2 LEU HD2 H 0.658 0.030 2 12 2 2 LEU CA C 51.361 0.593 1 13 2 2 LEU CB C 40.525 0.648 1 14 2 2 LEU CG C 24.341 1.097 1 15 2 2 LEU CD1 C 22.596 0.731 2 16 2 2 LEU CD2 C 20.238 0.907 2 17 3 3 SER H H 8.665 0.018 1 18 3 3 SER HA H 4.747 0.035 1 19 3 3 SER HB2 H 3.947 0.021 2 20 3 3 SER HB3 H 3.492 0.049 2 21 3 3 SER CA C 57.051 0.433 1 22 3 3 SER CB C 62.680 0.790 1 23 4 4 GLN H H 8.242 0.016 1 24 4 4 GLN HA H 4.483 0.035 1 25 4 4 GLN HB2 H 1.948 0.025 2 26 4 4 GLN HB3 H 1.851 0.032 2 27 4 4 GLN HG2 H 2.320 0.047 1 28 4 4 GLN HG3 H 2.320 0.047 1 29 4 4 GLN HE21 H 6.933 0.016 2 30 4 4 GLN HE22 H 7.530 0.010 2 31 4 4 GLN CA C 53.175 0.571 1 32 4 4 GLN CB C 26.441 0.737 1 33 4 4 GLN CG C 31.237 0.879 1 34 5 5 GLY H H 7.057 0.015 1 35 5 5 GLY HA2 H 4.004 0.039 2 36 5 5 GLY HA3 H 3.744 0.042 2 37 5 5 GLY CA C 43.142 0.668 1 38 6 6 VAL H H 8.325 0.013 1 39 6 6 VAL HA H 3.977 0.016 1 40 6 6 VAL HB H 1.939 0.022 1 41 6 6 VAL HG1 H 0.712 0.025 2 42 6 6 VAL HG2 H 0.688 0.023 2 43 6 6 VAL CA C 59.052 0.805 1 44 6 6 VAL CB C 31.843 0.877 1 45 6 6 VAL CG1 C 16.612 0.825 2 46 6 6 VAL CG2 C 18.359 0.846 2 47 7 7 GLU H H 8.970 0.018 1 48 7 7 GLU HA H 5.031 0.034 1 49 7 7 GLU HB2 H 2.358 0.030 2 50 7 7 GLU HB3 H 2.171 0.034 2 51 7 7 GLU HG2 H 2.564 0.016 2 52 7 7 GLU HG3 H 2.494 0.016 2 53 7 7 GLU CA C 50.017 0.672 1 54 7 7 GLU CB C 26.395 0.715 1 55 7 7 GLU CG C 29.801 0.789 1 56 8 8 PRO HA H 3.657 0.021 1 57 8 8 PRO HB2 H 1.754 0.022 2 58 8 8 PRO HB3 H 2.136 0.030 2 59 8 8 PRO HG2 H 1.863 0.028 2 60 8 8 PRO HG3 H 2.068 0.017 2 61 8 8 PRO HD2 H 3.786 0.020 2 62 8 8 PRO HD3 H 4.355 0.016 2 63 8 8 PRO CA C 61.427 1.022 1 64 8 8 PRO CB C 29.987 0.589 1 65 8 8 PRO CG C 25.059 0.712 1 66 8 8 PRO CD C 48.997 0.671 1 67 9 9 ASP H H 7.742 0.019 1 68 9 9 ASP HA H 4.490 0.034 1 69 9 9 ASP HB2 H 2.182 0.061 2 70 9 9 ASP HB3 H 0.849 0.037 2 71 9 9 ASP CB C 32.778 0.661 1 72 10 10 ILE H H 6.912 0.018 1 73 10 10 ILE HA H 3.980 0.036 1 74 10 10 ILE HB H 1.418 0.035 1 75 10 10 ILE HG12 H 0.735 0.036 2 76 10 10 ILE HG13 H 1.088 0.030 2 77 10 10 ILE HG2 H 0.600 0.032 1 78 10 10 ILE HD1 H 0.572 0.048 1 79 10 10 ILE CA C 56.694 0.832 1 80 10 10 ILE CB C 37.376 0.773 1 81 10 10 ILE CG1 C 23.979 0.841 1 82 10 10 ILE CG2 C 14.367 0.919 1 83 10 10 ILE CD1 C 10.262 0.913 1 84 11 11 GLY H H 8.381 0.023 1 85 11 11 GLY HA2 H 3.613 0.037 2 86 11 11 GLY HA3 H 3.484 0.049 2 87 11 11 GLY CA C 44.374 0.708 1 88 12 12 GLN H H 8.824 0.012 1 89 12 12 GLN HA H 4.305 0.023 1 90 12 12 GLN HB2 H 2.252 0.023 2 91 12 12 GLN HB3 H 1.742 0.039 2 92 12 12 GLN HG2 H 2.204 0.013 1 93 12 12 GLN HG3 H 2.204 0.013 1 94 12 12 GLN HE21 H 6.714 0.018 2 95 12 12 GLN HE22 H 7.424 0.023 2 96 12 12 GLN CA C 52.464 0.668 1 97 12 12 GLN CB C 26.459 0.656 1 98 12 12 GLN CG C 31.725 0.811 1 99 13 13 THR H H 8.353 0.012 1 100 13 13 THR HA H 4.473 0.026 1 101 13 13 THR HB H 4.394 0.028 1 102 13 13 THR HG2 H 0.849 0.039 1 103 13 13 THR CA C 58.097 0.650 1 104 13 13 THR CB C 67.244 0.712 1 105 13 13 THR CG2 C 19.073 0.710 1 106 14 14 TYR H H 8.730 0.023 1 107 14 14 TYR HA H 4.637 0.053 1 108 14 14 TYR HB2 H 2.675 0.033 2 109 14 14 TYR HB3 H 2.035 0.039 2 110 14 14 TYR HD1 H 6.636 0.016 1 111 14 14 TYR HD2 H 6.636 0.016 1 112 14 14 TYR HE1 H 6.564 0.019 1 113 14 14 TYR HE2 H 6.564 0.019 1 114 14 14 TYR CA C 48.837 0.700 1 115 14 14 TYR CB C 38.846 0.743 1 116 14 14 TYR CD1 C 129.840 1.010 3 117 14 14 TYR CD2 C 129.840 1.010 3 118 14 14 TYR CE1 C 115.779 0.868 3 119 14 14 TYR CE2 C 115.779 0.868 3 120 15 15 PHE H H 8.338 0.016 1 121 15 15 PHE HA H 4.526 0.028 1 122 15 15 PHE HB2 H 3.170 0.028 2 123 15 15 PHE HB3 H 2.603 0.035 2 124 15 15 PHE HD1 H 7.107 0.019 1 125 15 15 PHE HD2 H 7.107 0.019 1 126 15 15 PHE HE1 H 7.214 0.012 1 127 15 15 PHE HE2 H 7.214 0.012 1 128 15 15 PHE HZ H 7.092 0.051 1 129 15 15 PHE CA C 57.055 0.650 1 130 15 15 PHE CB C 37.131 0.699 1 131 15 15 PHE CD1 C 128.621 1.016 3 132 15 15 PHE CD2 C 128.621 1.016 3 133 15 15 PHE CE1 C 129.126 1.037 3 134 15 15 PHE CE2 C 129.126 1.037 3 135 15 15 PHE CZ C 127.871 0.876 1 136 16 16 GLU H H 8.965 0.013 1 137 16 16 GLU HA H 4.259 0.028 1 138 16 16 GLU HB2 H 2.086 0.035 2 139 16 16 GLU HB3 H 2.022 0.034 2 140 16 16 GLU HG2 H 2.508 0.038 1 141 16 16 GLU HG3 H 2.508 0.038 1 142 16 16 GLU CA C 53.525 0.907 1 143 16 16 GLU CB C 25.722 0.697 1 144 16 16 GLU CG C 29.987 0.725 1 145 17 17 GLU H H 8.830 0.015 1 146 17 17 GLU HA H 4.322 0.013 1 147 17 17 GLU HB2 H 2.025 0.042 2 148 17 17 GLU HB3 H 1.927 0.016 2 149 17 17 GLU HG2 H 2.464 0.022 2 150 17 17 GLU HG3 H 2.417 0.017 2 151 17 17 GLU CA C 53.193 0.712 1 152 17 17 GLU CB C 26.465 0.630 1 153 17 17 GLU CG C 30.334 0.726 1 154 18 18 SER H H 8.367 0.016 1 155 18 18 SER HA H 4.326 0.026 1 156 18 18 SER HB2 H 3.740 0.029 1 157 18 18 SER HB3 H 3.740 0.029 1 158 18 18 SER CA C 55.566 0.690 1 159 18 18 SER CB C 61.011 0.956 1 160 19 19 ARG H H 8.301 0.012 1 161 19 19 ARG HA H 4.253 0.021 1 162 19 19 ARG HB2 H 1.732 0.026 2 163 19 19 ARG HB3 H 1.620 0.021 2 164 19 19 ARG HG2 H 1.466 0.042 1 165 19 19 ARG HG3 H 1.466 0.042 1 166 19 19 ARG HD2 H 3.054 0.013 1 167 19 19 ARG HD3 H 3.054 0.013 1 168 19 19 ARG HE H 7.028 0.023 1 169 19 19 ARG CA C 59.143 0.668 1 170 19 19 ARG CB C 28.021 0.748 1 171 19 19 ARG CG C 24.354 0.771 1 172 19 19 ARG CD C 40.540 1.045 1 173 20 20 ILE H H 8.014 0.017 1 174 20 20 ILE HA H 4.017 0.024 1 175 20 20 ILE HB H 1.704 0.038 1 176 20 20 ILE HG12 H 1.035 0.034 2 177 20 20 ILE HG13 H 1.309 0.025 2 178 20 20 ILE HG2 H 0.750 0.024 1 179 20 20 ILE HD1 H 0.714 0.016 1 180 20 20 ILE CA C 58.457 0.748 1 181 20 20 ILE CB C 35.948 0.731 1 182 20 20 ILE CG1 C 24.369 0.970 1 183 20 20 ILE CG2 C 14.557 0.898 1 184 20 20 ILE CD1 C 10.059 1.141 1 185 21 21 ASN H H 8.383 0.014 1 186 21 21 ASN HA H 4.557 0.034 1 187 21 21 ASN HB2 H 2.698 0.023 2 188 21 21 ASN HB3 H 2.612 0.025 2 189 21 21 ASN HD21 H 6.771 0.033 2 190 21 21 ASN HD22 H 7.472 0.011 2 191 21 21 ASN CA C 50.547 0.615 1 192 21 21 ASN CB C 35.964 0.814 1 193 22 22 GLN H H 8.219 0.015 1 194 22 22 GLN HA H 4.220 0.037 1 195 22 22 GLN HB2 H 2.004 0.027 2 196 22 22 GLN HB3 H 1.836 0.033 2 197 22 22 GLN HG2 H 2.226 0.025 1 198 22 22 GLN HG3 H 2.226 0.025 1 199 22 22 GLN HE21 H 6.735 0.014 2 200 22 22 GLN HE22 H 7.377 0.021 2 201 22 22 GLN CA C 53.030 0.907 1 202 22 22 GLN CB C 26.808 0.654 1 203 22 22 GLN CG C 31.023 0.595 1 204 23 23 ASP H H 8.312 0.013 1 205 23 23 ASP HA H 4.593 0.027 1 206 23 23 ASP HB2 H 2.809 0.035 1 207 23 23 ASP HB3 H 2.809 0.035 1 208 23 23 ASP CA C 49.692 0.690 1 209 23 23 ASP CB C 35.609 0.942 1 stop_ save_