data_7295 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H chemical shift assignments and 3JHNHa coupling constants for the synthetic analogue SCP of the bacillomycin Lc. ; _BMRB_accession_number 7295 _BMRB_flat_file_name bmr7295.str _Entry_type original _Submission_date 2006-09-14 _Accession_date 2006-09-14 _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 Volpon Laurent . . 2 Tsan Pascale . . 3 Noguera-Mazon Valerie . . 4 Besson Francoise . . 5 Lancelin Jean-Marc . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 46 "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2006-12-20 update author 'update the citation' 2006-10-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 7294 'Entry containing chemical shift assignments for the bacillomycin Lc' stop_ save_ ############################# # Citation for this entry # ############################# save_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure determination of a synthetic analogue of bacillomycin Lc reveals the strategic role of L-Asn1 in the natural iturinic antibiotics.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17129757 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volpon Laurent . . 2 Tsan Pascale . . 3 Majer Zsuzsa . . 4 Vass Elemer . . 5 Hollosi Miklos . . 6 Noguera Valerie . . 7 Lancelin Jean-Marc . . 8 Besson Francoise . . stop_ _Journal_abbreviation 'Spectrochemica Acta Part A' _Journal_volume 67 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1374 _Page_last 1381 _Year 2006 _Details . loop_ _Keyword iturins bacillomycin NMR FTIR CD 'Bacillus subtilis' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_2 _Saveframe_category citation _Citation_full . _Citation_title 'NMR structure of active and inactive forms of the sterol-dependent antifungal antibiotic bacillomycin L.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10447689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volpon Laurent . . 2 Besson Francoise . . 3 Lancelin Jean-Marc . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full . _Journal_volume 264 _Journal_issue 1 _Journal_CSD . _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 200 _Page_last 210 _Year 1999 _Details 'After reexamination of the NMR spectra, the antibiotic studied in this paper (bacillomycin L) was finally found to be the bacillomycin Lc (see citation 1)' loop_ _Keyword antibiotics antifungals 'bacillomycin L' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Synthetic Cyclo Peptide (SCP)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Synthetic Cyclo Peptide (SCP)' $SCP stop_ _System_molecular_weight 866 _System_physical_state native _System_oligomer_state 'cyclic peptide' _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_SCP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Synthetic Cyclic Peptide (SCP)' _Molecular_mass 866 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence DXXSQXTX loop_ _Residue_seq_code _Residue_label 1 ASP 2 DTY 3 DSG 4 SER 5 GLN 6 DSN 7 THR 8 BAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DTY _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-TYROSINE _BMRB_code . _PDB_code DTY _Standard_residue_derivative . _Molecular_mass 181.189 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:44:13 2011 ; 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 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH 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 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HH HH 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? 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 OH ? ? SING OH HH ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DSN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-SERINE _BMRB_code . _PDB_code DSN _Standard_residue_derivative . _Molecular_mass 105.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:45:01 2011 ; 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 . ? OG OG O . 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 . ? HG HG 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 OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? stop_ save_ save_chem_comp_DSG _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ASPARAGINE _BMRB_code . _PDB_code DSG _Standard_residue_derivative . _Molecular_mass 132.118 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:45:55 2011 ; 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 . ? OD1 OD1 O . 0 . ? ND2 ND2 N . 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 . ? HD21 HD21 H . 0 . ? HD22 HD22 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 C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG ND2 ? ? SING ND2 HD21 ? ? SING ND2 HD22 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_BAL _Saveframe_category polymer_residue _Mol_type peptide-like _Name_common BETA-ALANINE _BMRB_code . _PDB_code BAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:58:38 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 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 CB ? ? SING N H ? ? SING N H2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA C ? ? SING CA HA1 ? ? SING CA HA2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single peptide 'Synthetic Cyclo Peptide (SCP)' 1 ASP N 'Synthetic Cyclo Peptide (SCP)' 8 BAL C 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 $SCP 'B. subtilis' 1423 Eubacteria . Bacillus subtilis 'NCIB 8872' 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 $SCP 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'solubilized in dmso-d6 due to the very low solubility in water.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $SCP 6 mM . dmso-d6 100 % . stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Saveframe_category software _Name Xwinnmr _Version . loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details processing save_ save_gifa_v4.0 _Saveframe_category software _Name Gifa _Version 4.0 loop_ _Vendor _Address _Electronic_address 'Marc-Andre Delsuc' . . stop_ _Details 'processing & analyzing' save_ save_Molmol _Saveframe_category software _Name molmol _Version 2.4 _Details 'Structure visualization' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_(HOHAHA)_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY (HOHAHA)' _Sample_label $sample_1 save_ save_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_1 save_ save_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY_(HOHAHA) _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY (HOHAHA)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_ROESY _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'DMSO is an aprotic solvent. The pH is not applicable.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 292 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $gifa_v4.0 stop_ loop_ _Experiment_label DQF-COSY 'TOCSY (HOHAHA)' ROESY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Synthetic Cyclo Peptide (SCP)' _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 ASP H H 8.28 0.02 1 2 1 1 ASP HA H 4.43 0.02 1 3 1 1 ASP HB2 H 2.32 0.02 2 4 1 1 ASP HB3 H 2.38 0.02 2 5 1 1 ASP HD2 H 12.30 0.02 1 6 2 2 DTY H H 8.56 0.02 1 7 2 2 DTY HA H 4.31 0.02 1 8 2 2 DTY HB2 H 3.00 0.02 1 9 2 2 DTY HB3 H 2.69 0.02 1 10 2 2 DTY HD1 H 7.00 0.02 3 11 2 2 DTY HD2 H 7.06 0.02 3 12 2 2 DTY HE1 H 6.65 0.02 3 13 2 2 DTY HE2 H 6.66 0.02 3 14 2 2 DTY HH H 9.19 0.02 1 15 3 3 DSG H H 8.03 0.02 1 16 3 3 DSG HA H 4.51 0.02 1 17 3 3 DSG HB2 H 2.51 0.02 2 18 3 3 DSG HB3 H 2.64 0.02 2 19 3 3 DSG HD21 H 6.97 0.02 2 20 3 3 DSG HD22 H 7.37 0.02 2 21 4 4 SER H H 7.76 0.02 1 22 4 4 SER HA H 4.10 0.02 1 23 4 4 SER HB2 H 3.64 0.02 1 24 4 4 SER HB3 H 3.64 0.02 1 25 5 5 GLN H H 7.91 0.02 1 26 5 5 GLN HA H 4.16 0.02 1 27 5 5 GLN HB2 H 1.87 0.02 1 28 5 5 GLN HB3 H 1.96 0.02 1 29 5 5 GLN HG2 H 2.12 0.02 2 30 5 5 GLN HG3 H 2.16 0.02 2 31 5 5 GLN HE21 H 6.84 0.02 2 32 5 5 GLN HE22 H 7.30 0.02 2 33 6 6 DSN H H 7.81 0.02 1 34 6 6 DSN HA H 4.36 0.02 1 35 6 6 DSN HB2 H 3.56 0.02 1 36 6 6 DSN HB3 H 3.56 0.02 1 37 7 7 THR H H 7.75 0.02 1 38 7 7 THR HA H 4.01 0.02 1 39 7 7 THR HB H 4.23 0.02 1 40 7 7 THR HG1 H 4.87 0.02 1 41 7 7 THR HG2 H 1.04 0.02 1 42 8 8 BAL H H 7.16 0.02 1 43 8 8 BAL HA1 H 2.32 0.02 2 44 8 8 BAL HA2 H 2.32 0.02 2 45 8 8 BAL HB2 H 3.29 0.02 2 46 8 8 BAL HB3 H 3.40 0.02 2 stop_ save_ ######################## # Coupling constants # ######################## save_J_coupling_list_1 _Saveframe_category coupling_constants _Details . loop_ _Software_label $gifa_v4.0 stop_ loop_ _Experiment_label DQF-COSY NOESY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'Synthetic Cyclo Peptide (SCP)' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 1 ASP H 1 ASP HA 5.8 . . 0.3 2 3JHNHA 2 DTY H 2 DTY HA 7.8 . . 0.3 3 3JHNHA 3 DSG H 3 DSG HA 6.6 . . 0.3 4 3JHNHA 4 SER H 4 SER HA 7.0 . . 0.3 5 3JHNHA 5 GLN H 5 GLN HA 7.0 . . 0.3 6 3JHNHA 6 DSN H 6 DSN HA 6.5 . . 0.3 7 3JHNHA 7 THR H 7 THR HA 7.0 . . 0.3 8 3JHNHA 8 BAL H 8 BAL HA 5.5 . . 0.3 stop_ save_