data_30709 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of Prochlorosin 2.11 (Pcn2.11) produced by Prochlorococcus MIT 9313 ; _BMRB_accession_number 30709 _BMRB_flat_file_name bmr30709.str _Entry_type original _Submission_date 2020-01-08 _Accession_date 2020-01-08 _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 Bobeica S. C. . 2 'van der Donk' W. A. . 3 Zhu L. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-05 original BMRB . stop_ _Original_release_date 2020-01-10 save_ ############################# # Citation for this entry # ############################# save_citation_3 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Catalytic promiscuity in the biosynthesis of cyclic peptide secondary metabolites in planktonic marine cyanobacteria. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20479271 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li B. . . 2 Sher D. . . 3 Kelly L. . . 4 Shi Y. . . 5 Huang K. . . 6 Knerr P. J. . 7 Joewono I. . . 8 Rusch D. . . 9 Chisholm S. W. . 10 'van der Donk' W. A. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_volume 107 _Journal_issue 23 _Journal_ASTM PNASA6 _Journal_ISSN 1091-6490 _Journal_CSD 0040 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10430 _Page_last 10435 _Year 2010 _Details . save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title ; Evolutionary radiation of lanthipeptides in marine cyanobacteria. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28630351 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cubillos-Ruiz A. . . 2 Berta-Thompson J. W. . 3 Becker J. W. . 4 'van der Donk' W. A. . 5 Chisholm S. W. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 114 _Journal_issue 27 _Journal_CSD 0040 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first E5424 _Page_last E5433 _Year 2017 _Details . save_ save_citation_2 _Saveframe_category citation _Citation_full . _Citation_title ; Structural characterization of four prochlorosins: a novel class of lantipeptides produced by planktonic marine cyanobacteria. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22574919 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang W. . . 2 'van der Donk' W. A. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full . _Journal_volume 51 _Journal_issue 21 _Journal_CSD 0033 _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 4271 _Page_last 4279 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Prochlorosin 2.11' _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 1831.042 _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; GRIDXCPAGGGXXEQXGXCC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 ILE 4 ASP 5 DBU 6 CYS 7 PRO 8 ALA 9 GLY 10 GLY 11 GLY 12 DBB 13 DAL 14 GLU 15 GLN 16 DBB 17 GLY 18 DBU 19 CYS 20 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DBB _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common 'D-ALPHA-AMINOBUTYRIC ACID' _BMRB_code DBB _PDB_code DBB _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING CA C ? ? SING CA CB ? ? DOUB C O ? ? SING CB CG ? ? SING C OXT ? ? SING N H ? ? SING N H1 ? ? SING CA HA ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ 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 'Prochlorococcus marinus' 74547 Bacteria . Prochlorococcus marinus 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' . . . . pRSFDuet-1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM Prochlorosin 2.11, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM Prochlorosin 2.11, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Sparky _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.51 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model VNMRS _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.1 pH pressure 1 0 atm temperature 296 0.1 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6 0.1 pH pressure 1 0 atm temperature 277 0.1 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 '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 HA2 H 3.809 0.000 2 2 1 1 GLY HA3 H 3.809 0.000 2 3 2 2 ARG H H 8.452 0.002 1 4 2 2 ARG HA H 4.230 0.011 1 5 2 2 ARG HB2 H 1.611 0.009 2 6 2 2 ARG HB3 H 1.682 0.009 2 7 2 2 ARG HG2 H 1.462 0.013 2 8 2 2 ARG HG3 H 1.493 0.006 2 9 2 2 ARG HD2 H 3.041 0.004 2 10 2 2 ARG HD3 H 3.041 0.004 2 11 3 3 ILE H H 8.265 0.002 1 12 3 3 ILE HA H 4.020 0.016 1 13 3 3 ILE HB H 1.706 0.009 1 14 3 3 ILE HG12 H 1.049 0.009 2 15 3 3 ILE HG13 H 1.320 0.006 2 16 3 3 ILE HG2 H 0.715 0.012 1 17 3 3 ILE HD1 H 0.753 0.010 1 18 4 4 ASP H H 8.431 0.001 1 19 4 4 ASP HA H 4.520 0.004 1 20 5 5 DBU H H 9.158 0.001 1 21 5 5 DBU HB H 6.722 0.008 1 22 5 5 DBU HG1 H 1.605 0.002 1 23 5 5 DBU HG2 H 1.605 0.002 1 24 5 5 DBU HG3 H 1.605 0.002 1 25 6 6 CYS H H 7.925 0.001 1 26 6 6 CYS HA H 4.681 0.003 1 27 6 6 CYS HB2 H 2.653 0.081 2 28 6 6 CYS HB3 H 2.885 0.004 2 29 7 7 PRO HA H 4.230 0.008 1 30 7 7 PRO HB2 H 1.828 0.010 2 31 7 7 PRO HB3 H 2.155 0.007 2 32 7 7 PRO HD2 H 3.537 0.008 2 33 7 7 PRO HD3 H 3.595 0.002 2 34 8 8 ALA H H 8.231 0.001 1 35 8 8 ALA HA H 4.112 0.008 1 36 8 8 ALA HB H 1.262 0.005 1 37 9 9 GLY H H 8.123 0.002 1 38 9 9 GLY HA2 H 3.727 0.005 2 39 9 9 GLY HA3 H 4.045 0.006 2 40 10 10 GLY H H 8.217 0.006 1 41 10 10 GLY HA2 H 3.789 0.009 2 42 10 10 GLY HA3 H 3.963 0.013 2 43 11 11 GLY H H 8.424 0.005 1 44 11 11 GLY HA2 H 3.723 0.062 2 45 11 11 GLY HA3 H 3.823 0.006 2 46 12 12 DBB H H 7.740 0.007 1 47 12 12 DBB HA H 4.400 0.007 1 48 13 13 DAL H H 8.395 0.001 1 49 13 13 DAL HA H 4.365 0.002 1 50 13 13 DAL HB1 H 2.872 0.008 2 51 13 13 DAL HB2 H 2.810 0.006 2 52 14 14 GLU H H 8.051 0.001 1 53 14 14 GLU HA H 4.191 0.007 1 54 14 14 GLU HB2 H 1.789 0.001 2 55 14 14 GLU HB3 H 2.033 0.005 2 56 14 14 GLU HG2 H 2.218 0.005 2 57 14 14 GLU HG3 H 2.218 0.005 2 58 15 15 GLN H H 8.392 0.002 1 59 15 15 GLN HA H 4.131 0.008 1 60 15 15 GLN HB2 H 1.855 0.003 2 61 15 15 GLN HB3 H 1.992 0.002 2 62 15 15 GLN HG2 H 2.244 0.007 2 63 15 15 GLN HG3 H 2.244 0.007 2 64 16 16 DBB H H 6.970 0.001 1 65 16 16 DBB HA H 4.726 0.008 1 66 17 17 GLY H H 8.370 0.003 1 67 17 17 GLY HA2 H 3.785 0.013 2 68 17 17 GLY HA3 H 4.389 0.011 2 69 18 18 DBU H H 9.769 0.001 1 70 18 18 DBU HB H 6.508 0.000 1 71 18 18 DBU HG1 H 1.661 0.007 1 72 18 18 DBU HG2 H 1.661 0.007 1 73 18 18 DBU HG3 H 1.661 0.007 1 74 19 19 CYS H H 7.594 0.001 1 75 19 19 CYS HA H 4.537 0.004 1 76 19 19 CYS HB2 H 2.541 0.021 2 77 19 19 CYS HB3 H 3.242 0.007 2 78 20 20 CYS HA H 3.979 0.008 1 79 20 20 CYS HB2 H 2.836 0.009 2 80 20 20 CYS HB3 H 3.362 0.003 2 stop_ save_