data_21047 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AIP-IV ; _BMRB_accession_number 21047 _BMRB_flat_file_name bmr21047.str _Entry_type new _Submission_date 2013-10-08 _Accession_date 2013-10-09 _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 Tal-Gan Yftah . . 2 Ivancic Monika . . 3 Cornilescu Gabriel . . 4 Cornilescu Claudia C. . 5 Blackwell Helen E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-10 author 'original release; coordinate file annotated by PDBj' . stop_ loop_ _Related_BMRB_accession_number _Relationship 21035 AIP-III 21036 AIP-III_D4A 21037 AIP-III_DF5 21038 AIP-III_DL7 21039 'AIP-III_F5A cyclic peptide' 21040 AIP-III_L7A 21041 tAIP-III 21042 tAIP-III_D2A 21045 AIP-I 21046 AIP-II stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Characterization of an Autoinducing Peptide and Abiotic Analogs Reveals Key Features Essential for Activation and Inhibition of an AgrC Quorum Sensing Receptor in Staphylococcus aureus' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24219181 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tal-Gan Yftah . . 2 Ivancic Monika . . 3 Cornilescu Gabriel . . 4 Cornilescu Claudia C. . 5 Blackwell Helen E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'AIP-IV peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AIP-IV $AIP-IV 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_AIP-IV _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AIP-IV _Molecular_mass 1009 _Mol_thiol_state 'all other bound' _Details 'two conformations were observed/calculated' ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence YSTCYFIM loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 SER 3 3 THR 4 4 CYS 5 5 TYR 6 6 PHE 7 7 ILE 8 8 MET 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 $AIP-IV 'Staphylococcus aureus' 1280 Bacteria . Staphylococcus aureus 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 $AIP-IV synthetic . . . . . 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 $AIP-IV 1 mM 'natural abundance' H2O 70 % . CD3CN 30 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 temperature 298 . K pH 3.65 . pH stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced CD3CN to 1.94ppm' 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 0.00 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_Aip-IV_chemical_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H ROESY' 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 AIP-IV _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 TYR HA H 4.119 0.003 1 2 1 1 TYR HB2 H 3.069 0.001 1 3 1 1 TYR HB3 H 2.965 0.006 1 4 1 1 TYR HD1 H 7.035 0.004 3 5 1 1 TYR HD2 H 7.035 0.004 3 6 1 1 TYR HE1 H 6.732 0.004 3 7 1 1 TYR HE2 H 6.732 0.004 3 8 2 2 SER H H 8.260 0.003 1 9 2 2 SER HA H 4.422 0.005 1 10 2 2 SER HB2 H 3.697 0.006 2 11 2 2 SER HB3 H 3.697 0.006 2 12 3 3 THR H H 7.886 0.004 1 13 3 3 THR HA H 4.097 0.004 1 14 3 3 THR HB H 3.978 0.008 1 15 3 3 THR HG2 H 0.936 0.003 1 16 4 4 CYS H H 8.084 0.004 1 17 4 4 CYS HA H 4.326 0.006 1 18 4 4 CYS HB2 H 3.182 0.002 1 19 4 4 CYS HB3 H 2.807 0.001 1 20 5 5 TYR H H 8.051 0.001 1 21 5 5 TYR HA H 4.296 0.013 1 22 5 5 TYR HB2 H 2.698 0.001 2 23 5 5 TYR HB3 H 2.698 0.001 2 24 5 5 TYR HD1 H 6.933 0.002 3 25 5 5 TYR HD2 H 6.933 0.002 3 26 5 5 TYR HE1 H 6.671 0.003 3 27 5 5 TYR HE2 H 6.671 0.003 3 28 6 6 PHE H H 8.041 0.002 1 29 6 6 PHE HA H 4.320 0.004 1 30 6 6 PHE HB2 H 3.092 0.005 1 31 6 6 PHE HB3 H 2.972 0.004 1 32 6 6 PHE HD1 H 7.154 0.003 3 33 6 6 PHE HD2 H 7.154 0.003 3 34 6 6 PHE HE1 H 7.273 0.002 3 35 6 6 PHE HE2 H 7.273 0.002 3 36 7 7 ILE H H 7.550 0.003 1 37 7 7 ILE HA H 3.937 0.004 1 38 7 7 ILE HB H 1.924 0.007 1 39 7 7 ILE HD1 H 0.668 0.004 1 40 7 7 ILE HG12 H 1.094 0.005 2 41 7 7 ILE HG13 H 1.094 0.005 2 42 7 7 ILE HG2 H 0.830 0.003 1 43 8 8 MET H H 8.529 0.003 1 44 8 8 MET HA H 4.505 0.005 1 45 8 8 MET HB2 H 2.241 0.009 1 46 8 8 MET HB3 H 2.007 0.008 1 47 8 8 MET HG2 H 2.559 0.007 1 48 8 8 MET HG3 H 2.443 0.004 1 stop_ save_