data_21039 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AIP-III_F5A cyclic peptide ; _BMRB_accession_number 21039 _BMRB_flat_file_name bmr21039.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" 35 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 21040 AIP-III_L7A 21041 tAIP-III 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 AIP-III_F5A_peptide _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AIP-III_F5A $AIP-III_F5A 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-III_F5A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AIP-III_F5A _Molecular_mass 818 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence INCDALL loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 ASN 3 3 CYS 4 4 ASP 5 5 ALA 6 6 LEU 7 7 LEU 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-III_F5A '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-III_F5A 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-III_F5A 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-III_F5A_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 AIP-III_F5A _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 ILE HA H 3.741 0.006 1 2 1 1 ILE HB H 1.850 0.005 1 3 1 1 ILE HD1 H 0.840 0.008 4 4 1 1 ILE HG12 H 1.393 0.005 1 5 1 1 ILE HG13 H 1.121 0.009 1 6 1 1 ILE HG2 H 0.894 0.006 4 7 2 2 ASN H H 8.490 0.006 1 8 2 2 ASN HA H 4.616 0.004 1 9 2 2 ASN HB2 H 2.699 0.000 1 10 2 2 ASN HB3 H 2.590 0.007 1 11 3 3 CYS H H 8.184 0.004 1 12 3 3 CYS HA H 4.384 0.002 1 13 3 3 CYS HB2 H 3.209 0.003 1 14 3 3 CYS HB3 H 2.793 0.004 1 15 4 4 ASP H H 8.240 0.005 1 16 4 4 ASP HA H 4.566 0.010 1 17 4 4 ASP HB2 H 2.708 0.002 1 18 4 4 ASP HB3 H 2.628 0.005 1 19 5 5 ALA H H 8.253 0.004 1 20 5 5 ALA HA H 4.032 0.003 1 21 5 5 ALA HB H 1.366 0.007 1 22 6 6 LEU H H 7.808 0.005 1 23 6 6 LEU HA H 4.232 0.007 1 24 6 6 LEU HB2 H 1.697 0.007 2 25 6 6 LEU HB3 H 1.697 0.007 2 26 6 6 LEU HD1 H 0.852 0.007 2 27 6 6 LEU HD2 H 0.798 0.004 2 28 6 6 LEU HG H 1.562 0.007 1 29 7 7 LEU H H 8.043 0.006 1 30 7 7 LEU HA H 4.520 0.003 1 31 7 7 LEU HB2 H 1.687 0.008 1 32 7 7 LEU HB3 H 1.632 0.008 1 33 7 7 LEU HD1 H 0.856 0.004 2 34 7 7 LEU HD2 H 0.764 0.004 2 35 7 7 LEU HG H 1.528 0.008 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 3 '6,3,6,3,6' stop_ save_