data_21041 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; tAIP-III ; _BMRB_accession_number 21041 _BMRB_flat_file_name bmr21041.str _Entry_type new _Submission_date 2013-08-02 _Accession_date 2013-08-06 _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" 33 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 21042 tAIP-III_D2A 21045 AIP-I 21046 AIP-II 21047 AIP-IV 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 tAIP-III _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label tAIP-III $tAIP-III 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_tAIP-III _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common tAIP-III _Molecular_mass 633 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 6 _Mol_residue_sequence XCDFLL loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ACE 2 2 CYS 3 3 ASP 4 4 PHE 5 5 LEU 6 6 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _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 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 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 O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $tAIP-III '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 $tAIP-III 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 $tAIP-III 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_tAIP-III_assignments _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 tAIP-III _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 c1 1 ACE H1 H 1.848 0.019 1 2 c1 1 ACE H2 H 1.848 0.019 1 3 c1 1 ACE H3 H 1.848 0.019 1 4 2 2 CYS H H 8.077 0.018 1 5 2 2 CYS HA H 4.292 0.003 1 6 2 2 CYS HB2 H 3.191 0.017 1 7 2 2 CYS HB3 H 2.759 0.018 1 8 3 3 ASP H H 8.175 0.018 1 9 3 3 ASP HA H 4.463 0.003 1 10 3 3 ASP HB2 H 2.557 0.025 1 11 3 3 ASP HB3 H 2.496 0.015 1 12 4 4 PHE H H 8.152 0.014 1 13 4 4 PHE HA H 4.277 0.001 1 14 4 4 PHE HB2 H 3.099 0.019 2 15 4 4 PHE HB3 H 3.099 0.019 2 16 4 4 PHE HD1 H 7.161 0.019 3 17 4 4 PHE HD2 H 7.161 0.019 3 18 4 4 PHE HE1 H 7.286 0.004 3 19 4 4 PHE HE2 H 7.286 0.004 3 20 5 5 LEU H H 7.832 0.018 1 21 5 5 LEU HA H 4.102 0.003 1 22 5 5 LEU HB2 H 1.636 0.020 1 23 5 5 LEU HB3 H 1.484 0.022 1 24 5 5 LEU HD1 H 0.747 0.019 2 25 5 5 LEU HD2 H 0.664 0.019 2 26 5 5 LEU HG H 1.148 0.016 1 27 6 6 LEU H H 8.124 0.018 1 28 6 6 LEU HA H 4.459 0.002 1 29 6 6 LEU HB2 H 1.706 0.021 1 30 6 6 LEU HB3 H 1.645 0.016 1 31 6 6 LEU HD1 H 0.861 0.020 2 32 6 6 LEU HD2 H 0.754 0.020 2 33 6 6 LEU HG H 1.553 0.025 1 stop_ save_