data_30346 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ensemble of Tyrocidine A analogue AC3.27 ; _BMRB_accession_number 30346 _BMRB_flat_file_name bmr30346.str _Entry_type original _Submission_date 2017-09-20 _Accession_date 2017-09-20 _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 Cameron A. J. . 2 Ewdards P. J.B. . 3 Harjes E. . . 4 Sarojini V. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-09 update BMRB 'update entry citation' 2017-11-29 original author 'original release' stop_ _Original_release_date 2017-10-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Tyrocidine A Analogues Bearing the Planar d-Phe-2-Abz Turn Motif: How Conformation Impacts Bioactivity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29140694 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cameron A. J. . 2 Ewdards P. J.B. . 3 Harjes E. . . 4 Sarojini V. . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 60 _Journal_issue 23 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9565 _Page_last 9574 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name D-PHE-2-ABZ-PHE-D-PHE-ASN-GLN-TYR-VAL-ORN-LEU _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 1310.497 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ; XXFXNQYVXL ; loop_ _Residue_seq_code _Residue_label 1 DPN 2 BE2 3 PHE 4 DPN 5 ASN 6 GLN 7 TYR 8 VAL 9 ORN 10 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_BE2 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '2-AMINOBENZOIC ACID' _BMRB_code BE2 _PDB_code BE2 _Standard_residue_derivative . _Molecular_mass 137.136 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? N2 N2 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? HO2 HO2 H . 0 . ? H3 H3 H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 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 DOUB C O1 ? ? SING C O2 ? ? SING C C1 ? ? SING O2 HO2 ? ? DOUB C1 C2 ? ? SING C1 C6 ? ? SING C2 C3 ? ? SING C2 N2 ? ? DOUB C3 C4 ? ? SING C3 H3 ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING C4 C5 ? ? SING C4 H4 ? ? DOUB C5 C6 ? ? SING C5 H5 ? ? SING C6 H6 ? ? stop_ save_ save_chem_comp_DPN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-PHENYLALANINE _BMRB_code DPN _PDB_code DPN _Standard_residue_derivative . _Molecular_mass 165.189 _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 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? stop_ save_ save_chem_comp_ORN _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-ornithine _BMRB_code ORN _PDB_code ORN _Standard_residue_derivative . _Molecular_mass 132.161 _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 . ? CD CD C . 0 . ? NE NE N . 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 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? SING CD NE ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING NE HE1 ? ? SING NE HE2 ? ? 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 'Brevibacillus brevis' 1393 Bacteria . Brevibacillus brevis 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 _Details $entity_1 'chemical synthesis' . . . . . 'Synthetic analogue of tyrocidine A. Sequence is altered at 2 positions relative to natural product.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.7 mM None D-PHE-2-ABZ-PHE-D-PHE-ASN-GLN-TYR-VAL-ORN-LEU, 50% H20 / 50% MeCN' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name ANALYSIS _Version 2.4.2 loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name YASARA _Version . loop_ _Vendor _Address _Electronic_address KRIEGER . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 6 2 pH pressure 1 . atm temperature 298 . 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 TMS H 1 'methyl protons' ppm 0 external 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D DQF-COSY' '2D 1H-15N HSQC' '2D 1H-1H TOCSY' stop_ loop_ _Sample_label $sample_1 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 DPN H H 8.021 0.002 1 2 1 1 DPN HA H 4.764 0.003 1 3 1 1 DPN HB2 H 3.305 0.006 2 4 1 1 DPN HB3 H 2.947 0.003 2 5 2 2 BE2 H3 H 7.849 0.001 1 6 2 2 BE2 H6 H 7.438 0.005 1 7 2 2 BE2 HN21 H 10.578 0.001 1 8 3 3 PHE H H 7.906 0.002 1 9 3 3 PHE HA H 4.677 0.002 1 10 3 3 PHE HB2 H 3.006 0.001 2 11 3 3 PHE HB3 H 2.959 0.004 2 12 4 4 DPN H H 7.926 0.002 1 13 4 4 DPN HA H 4.930 0.003 1 14 4 4 DPN HB2 H 2.926 0.006 2 15 4 4 DPN HB3 H 2.893 0.002 2 16 5 5 ASN H H 8.397 0.003 1 17 5 5 ASN HA H 4.637 0.001 1 18 5 5 ASN HB2 H 2.603 0.006 2 19 5 5 ASN HB3 H 2.802 0.004 2 20 5 5 ASN HD21 H 7.298 0.001 1 21 5 5 ASN HD22 H 6.640 0.002 1 22 6 6 GLN H H 8.358 0.001 1 23 6 6 GLN HA H 3.952 0.002 1 24 6 6 GLN HB2 H 1.728 0.003 2 25 6 6 GLN HB3 H 1.728 0.003 2 26 6 6 GLN HG2 H 1.924 0.005 2 27 6 6 GLN HG3 H 1.860 0.002 2 28 6 6 GLN HE21 H 7.069 0.001 1 29 6 6 GLN HE22 H 6.570 0.003 1 30 7 7 TYR H H 8.020 0.001 1 31 7 7 TYR HA H 4.392 0.004 1 32 7 7 TYR HB2 H 3.053 0.007 2 33 7 7 TYR HB3 H 2.863 0.006 2 34 7 7 TYR HD1 H 7.027 0.002 1 35 7 7 TYR HD2 H 7.027 0.002 1 36 7 7 TYR HE1 H 6.734 0.003 1 37 7 7 TYR HE2 H 6.734 0.003 1 38 8 8 VAL H H 7.613 0.002 1 39 8 8 VAL HA H 4.082 0.002 1 40 8 8 VAL HB H 1.911 0.003 1 41 8 8 VAL HG1 H 0.811 0.001 1 42 8 8 VAL HG2 H 0.811 0.001 1 43 9 9 ORN H H 7.935 0.002 1 44 9 9 ORN HA H 4.515 0.003 1 45 9 9 ORN HB2 H 1.647 0.001 2 46 9 9 ORN HB3 H 1.759 0.006 2 47 9 9 ORN HD2 H 2.802 0.000 1 48 9 9 ORN HD3 H 2.802 0.000 1 49 9 9 ORN HG2 H 1.549 0.003 2 50 9 9 ORN HG3 H 1.549 0.003 2 51 10 10 LEU H H 7.512 0.001 1 52 10 10 LEU HA H 4.472 0.002 1 53 10 10 LEU HB2 H 1.241 0.002 1 54 10 10 LEU HB3 H 1.241 0.002 1 55 10 10 LEU HG H 1.219 0.003 1 56 10 10 LEU HD1 H 0.792 0.003 2 57 10 10 LEU HD2 H 0.747 0.004 2 stop_ save_