data_25704 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the lasso peptide chaxapeptin ; _BMRB_accession_number 25704 _BMRB_flat_file_name bmr25704.str _Entry_type original _Submission_date 2015-07-14 _Accession_date 2015-07-14 _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 Elsayed Somayah S. . 2 Trusch Franziska . . 3 Deng Hai . . 4 Raab Andrea . . 5 Prokes Ivan . . 6 Busarakam Kanungnid . . 7 Asenjo Juan A. . 8 Andrews Barbara A. . 9 'van West' Pieter . . 10 Bull Alan T. . 11 Goodfellow Micheael . . 12 Yi Yu . . 13 Ebel Rainer . . 14 Jaspars Marcel . . 15 Rateb Mostafa E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 "13C chemical shifts" 79 "15N chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2015-09-30 original author 'original release' stop_ _Original_release_date 2015-09-30 save_ ############################# # Citation for this entry # ############################# save_chaxapeptin_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Chaxapeptin, a lasso peptide from the extremotolerant Streptomyces leeuwenhokii strain C58 from the hyper-arid Atacama Desert ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26402731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Elsayed Somayah S. . 2 Trusch Franziska . . 3 Deng Hai . . 4 Raab Andrea . . 5 Prokes Ivan . . 6 Busarakam Kanungnid . . 7 Asenjo Juan A. . 8 Andrews Barbara A. . 9 'van West' Pieter . . 10 Bull Alan T. . 11 Goodfellow Micheael . . 12 Yi Yu . . 13 Ebel Rainer . . 14 Jaspars Marcel . . 15 Rateb Mostafa E. . stop_ _Journal_abbreviation 'J. Org. Chem.' _Journal_volume 80 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10252 _Page_last 10260 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'lasso peptide chaxapeptin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common chaxapeptin _Molecular_mass 1633.839 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence ; GFGSKPLDSFGLNFF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 PHE 3 3 GLY 4 4 SER 5 5 LYS 6 6 PRO 7 7 LEU 8 8 ASP 9 9 SER 10 10 PHE 11 11 GLY 12 12 LEU 13 13 ASN 14 14 PHE 15 15 PHE 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 _Details $entity 'high GC Gram+' 1437453 Bacteria . Streptomyces leeuwenhokii C58 'Isolate from hyper-arid Atacama Desert' 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 'purified from the natural source' . Streptomyces leeuwenhokii C58 - stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_chaxapeptin _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 4 mM 'natural abundance' DMSO . mM '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_WhatIF _Saveframe_category software _Name WhatIF _Version 11.12.31 loop_ _Vendor _Address _Electronic_address Vriend . . stop_ loop_ _Task 'geometry optimization' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details 'University of Warwick' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 600 _Details 'University of Aberdeen' save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $chaxapeptin save_ save_1D_13C_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 13C' _Sample_label $chaxapeptin save_ save_1D_DEPTQ_3 _Saveframe_category NMR_applied_experiment _Experiment_name '1D DEPTQ' _Sample_label $chaxapeptin save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $chaxapeptin save_ save_2D_1H-1H_COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $chaxapeptin save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $chaxapeptin save_ save_2D_HMBC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HMBC' _Sample_label $chaxapeptin save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $chaxapeptin save_ save_3D_1H-15N_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $chaxapeptin save_ ####################### # Sample conditions # ####################### save_conditions_chaxapeptin _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1013 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_IUPAC_referenced _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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chaxapeptin_assignment _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '1D 1H' '1D 13C' '1D DEPTQ' '2D 1H-15N HSQC' '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D HMBC' '2D 1H-1H NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $chaxapeptin stop_ _Sample_conditions_label $conditions_chaxapeptin _Chem_shift_reference_set_label $IUPAC_referenced _Mol_system_component_name entity _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 3.940 0.020 2 2 1 1 GLY HA3 H 3.250 0.020 2 3 1 1 GLY H H 9.230 0.020 1 4 1 1 GLY C C 169.860 0.400 1 5 1 1 GLY CA C 44.250 0.400 1 6 1 1 GLY N N 113.930 0.400 1 7 2 2 PHE H H 8.550 0.020 1 8 2 2 PHE HA H 3.770 0.020 1 9 2 2 PHE HB2 H 3.330 0.020 2 10 2 2 PHE HB3 H 3.330 0.020 2 11 2 2 PHE HD1 H 7.040 0.020 1 12 2 2 PHE HD2 H 7.040 0.020 1 13 2 2 PHE HE1 H 7.270 0.020 1 14 2 2 PHE HE2 H 7.270 0.020 1 15 2 2 PHE HZ H 7.160 0.020 1 16 2 2 PHE C C 170.630 0.400 1 17 2 2 PHE CA C 56.730 0.400 1 18 2 2 PHE CB C 33.800 0.400 1 19 2 2 PHE CG C 139.440 0.400 1 20 2 2 PHE CD1 C 128.970 0.400 1 21 2 2 PHE CD2 C 128.970 0.400 1 22 2 2 PHE CE1 C 128.300 0.400 1 23 2 2 PHE CE2 C 128.300 0.400 1 24 2 2 PHE CZ C 126.120 0.400 1 25 2 2 PHE N N 108.900 0.400 1 26 3 3 GLY H H 7.740 0.020 1 27 3 3 GLY HA2 H 4.290 0.020 2 28 3 3 GLY HA3 H 3.070 0.020 2 29 3 3 GLY C C 167.560 0.400 1 30 3 3 GLY CA C 43.630 0.400 1 31 3 3 GLY N N 103.960 0.400 1 32 4 4 SER H H 7.410 0.020 1 33 4 4 SER HA H 4.410 0.020 1 34 4 4 SER HB2 H 3.700 0.020 2 35 4 4 SER HB3 H 3.520 0.020 2 36 4 4 SER HG H 4.860 0.020 1 37 4 4 SER C C 169.300 0.400 1 38 4 4 SER CA C 55.710 0.400 1 39 4 4 SER CB C 62.800 0.400 1 40 4 4 SER N N 112.710 0.400 1 41 5 5 LYS H H 8.720 0.020 1 42 5 5 LYS HA H 4.910 0.020 1 43 5 5 LYS HB2 H 1.630 0.020 2 44 5 5 LYS HB3 H 1.490 0.020 2 45 5 5 LYS HG2 H 1.310 0.020 2 46 5 5 LYS HG3 H 1.220 0.020 2 47 5 5 LYS HD2 H 1.490 0.020 2 48 5 5 LYS HD3 H 1.230 0.020 2 49 5 5 LYS HE2 H 2.750 0.020 2 50 5 5 LYS HE3 H 2.600 0.020 2 51 5 5 LYS HZ H 8.220 0.020 1 52 5 5 LYS HZ H 4.810 0.020 1 53 5 5 LYS HZ H 8.220 0.020 1 54 5 5 LYS C C 171.240 0.400 1 55 5 5 LYS CA C 49.500 0.400 1 56 5 5 LYS CB C 32.550 0.400 1 57 5 5 LYS CG C 19.910 0.400 1 58 5 5 LYS CD C 26.400 0.400 1 59 5 5 LYS CE C 37.940 0.400 1 60 5 5 LYS N N 121.230 0.400 1 61 5 5 LYS NZ N 115.260 0.400 1 62 6 6 PRO HA H 4.170 0.020 1 63 6 6 PRO HB2 H 2.140 0.020 2 64 6 6 PRO HB3 H 1.880 0.020 2 65 6 6 PRO HG2 H 2.150 0.020 2 66 6 6 PRO HG3 H 1.810 0.020 2 67 6 6 PRO HD2 H 3.790 0.020 2 68 6 6 PRO HD3 H 3.600 0.020 2 69 6 6 PRO C C 171.660 0.400 1 70 6 6 PRO CA C 57.770 0.400 1 71 6 6 PRO CB C 29.030 0.400 1 72 6 6 PRO CG C 25.680 0.400 1 73 6 6 PRO CD C 47.300 0.400 1 74 7 7 LEU H H 6.700 0.020 1 75 7 7 LEU HA H 4.550 0.020 1 76 7 7 LEU HB2 H 1.810 0.020 2 77 7 7 LEU HB3 H 1.580 0.020 2 78 7 7 LEU HG H 1.630 0.020 1 79 7 7 LEU HD1 H 0.790 0.020 1 80 7 7 LEU HD2 H 0.720 0.020 1 81 7 7 LEU C C 170.700 0.400 1 82 7 7 LEU CA C 53.650 0.400 1 83 7 7 LEU CB C 43.770 0.400 1 84 7 7 LEU CG C 23.240 0.400 1 85 7 7 LEU CD1 C 22.850 0.400 1 86 7 7 LEU CD2 C 23.410 0.400 1 87 7 7 LEU N N 118.170 0.400 1 88 8 8 ASP H H 8.960 0.020 1 89 8 8 ASP HA H 4.620 0.020 1 90 8 8 ASP HB2 H 3.400 0.020 2 91 8 8 ASP HB3 H 2.630 0.020 2 92 8 8 ASP C C 170.810 0.400 1 93 8 8 ASP CA C 49.060 0.400 1 94 8 8 ASP CB C 36.120 0.400 1 95 8 8 ASP CG C 169.910 0.400 1 96 8 8 ASP N N 117.880 0.400 1 97 9 9 SER H H 8.340 0.020 1 98 9 9 SER HA H 3.760 0.020 1 99 9 9 SER HB2 H 3.360 0.020 2 100 9 9 SER HB3 H 3.090 0.020 2 101 9 9 SER HG H 4.910 0.020 1 102 9 9 SER C C 168.880 0.400 1 103 9 9 SER CA C 59.940 0.400 1 104 9 9 SER CB C 60.530 0.400 1 105 9 9 SER N N 111.550 0.400 1 106 10 10 PHE H H 8.870 0.020 1 107 10 10 PHE HA H 4.510 0.020 1 108 10 10 PHE HB2 H 3.140 0.020 2 109 10 10 PHE HB3 H 2.750 0.020 2 110 10 10 PHE HD1 H 7.140 0.020 1 111 10 10 PHE HD2 H 7.140 0.020 1 112 10 10 PHE HE1 H 7.210 0.020 1 113 10 10 PHE HE2 H 7.210 0.020 1 114 10 10 PHE HZ H 7.150 0.020 1 115 10 10 PHE C C 170.450 0.400 1 116 10 10 PHE CA C 53.480 0.400 1 117 10 10 PHE CB C 38.210 0.400 1 118 10 10 PHE CG C 137.920 0.400 1 119 10 10 PHE CD1 C 127.840 0.400 1 120 10 10 PHE CD2 C 127.840 0.400 1 121 10 10 PHE CE1 C 128.000 0.400 1 122 10 10 PHE CE2 C 128.000 0.400 1 123 10 10 PHE CZ C 126.120 0.400 1 124 10 10 PHE N N 112.500 0.400 1 125 11 11 GLY H H 7.240 0.020 1 126 11 11 GLY HA2 H 4.180 0.020 2 127 11 11 GLY HA3 H 3.470 0.020 2 128 11 11 GLY C C 168.060 0.400 1 129 11 11 GLY CA C 42.410 0.400 1 130 11 11 GLY N N 104.020 0.400 1 131 12 12 LEU H H 8.660 0.020 1 132 12 12 LEU HA H 3.860 0.020 1 133 12 12 LEU HB2 H 1.890 0.020 2 134 12 12 LEU HB3 H 0.700 0.020 2 135 12 12 LEU HG H 1.530 0.020 1 136 12 12 LEU HD1 H 0.510 0.020 1 137 12 12 LEU HD2 H 0.810 0.020 1 138 12 12 LEU C C 171.980 0.400 1 139 12 12 LEU CA C 52.400 0.400 1 140 12 12 LEU CB C 36.930 0.400 1 141 12 12 LEU CG C 23.670 0.400 1 142 12 12 LEU CD1 C 19.100 0.400 1 143 12 12 LEU CD2 C 19.100 0.400 1 144 12 12 LEU N N 124.050 0.400 1 145 13 13 ASN H H 9.640 0.020 1 146 13 13 ASN HA H 5.070 0.020 1 147 13 13 ASN HB2 H 2.630 0.020 2 148 13 13 ASN HB3 H 2.020 0.020 2 149 13 13 ASN HD21 H 7.200 0.020 2 150 13 13 ASN HD22 H 6.660 0.020 2 151 13 13 ASN C C 172.810 0.400 1 152 13 13 ASN CA C 49.660 0.400 1 153 13 13 ASN CB C 40.780 0.400 1 154 13 13 ASN CG C 171.910 0.400 1 155 13 13 ASN N N 118.620 0.400 1 156 13 13 ASN ND2 N 108.530 0.400 1 157 14 14 PHE H H 6.860 0.020 1 158 14 14 PHE HA H 4.730 0.020 1 159 14 14 PHE HB2 H 3.290 0.020 2 160 14 14 PHE HB3 H 2.860 0.020 2 161 14 14 PHE HD1 H 7.410 0.020 1 162 14 14 PHE HD2 H 7.410 0.020 1 163 14 14 PHE HE1 H 7.340 0.020 1 164 14 14 PHE HE2 H 7.340 0.020 1 165 14 14 PHE HZ H 7.290 0.020 1 166 14 14 PHE C C 167.230 0.400 1 167 14 14 PHE CA C 54.920 0.400 1 168 14 14 PHE CB C 35.830 0.400 1 169 14 14 PHE CG C 136.340 0.400 1 170 14 14 PHE CD1 C 130.200 0.400 1 171 14 14 PHE CD2 C 130.200 0.400 1 172 14 14 PHE CE1 C 128.300 0.400 1 173 14 14 PHE CE2 C 128.300 0.400 1 174 14 14 PHE CZ C 126.650 0.400 1 175 14 14 PHE N N 117.930 0.400 1 176 15 15 PHE H H 6.630 0.020 1 177 15 15 PHE HA H 4.210 0.020 1 178 15 15 PHE HB2 H 2.820 0.020 2 179 15 15 PHE HB3 H 2.690 0.020 2 180 15 15 PHE HD1 H 6.660 0.020 1 181 15 15 PHE HD2 H 6.660 0.020 1 182 15 15 PHE HE1 H 7.140 0.020 1 183 15 15 PHE HE2 H 7.140 0.020 1 184 15 15 PHE HZ H 7.200 0.020 1 185 15 15 PHE C C 174.450 0.400 1 186 15 15 PHE CA C 55.490 0.400 1 187 15 15 PHE CB C 37.910 0.400 1 188 15 15 PHE CG C 138.440 0.400 1 189 15 15 PHE CD1 C 129.870 0.400 1 190 15 15 PHE CD2 C 129.870 0.400 1 191 15 15 PHE CE1 C 129.050 0.400 1 192 15 15 PHE CE2 C 129.050 0.400 1 193 15 15 PHE CZ C 125.870 0.400 1 194 15 15 PHE N N 118.710 0.400 1 stop_ save_