data_15069 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure-Activity Analysis of Synthetic Quorum-Sensing Signal Peptides from Streptococcus mutans ; _BMRB_accession_number 15069 _BMRB_flat_file_name bmr15069.str _Entry_type original _Submission_date 2006-12-06 _Accession_date 2006-12-06 _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 Syvitski R. T. . 2 Jakeman D. L. . 3 Li Y. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 95 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 original author . stop_ _Original_release_date 2008-07-17 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure-Activity Analysis of Quorum-Sensing Signaling Peptides from Streptococcus mutans' _Citation_status 'in press' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Syvitski R. T. . 2 Tian X. . . 3 Sampara K. . . 4 Salman A. . . 5 Lee S. F. . 6 Jakeman D. L. . 7 Li Y. . . stop_ _Journal_abbreviation 'J. Bacteriol.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name TCP3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TCP3 $signaling_peptide_TCP3 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_signaling_peptide_TCP3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common signaling_peptide_TCP3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence SGTLSTFFRLFNRSFTQAX loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 THR 4 LEU 5 SER 6 THR 7 PHE 8 PHE 9 ARG 10 LEU 11 PHE 12 ASN 13 ARG 14 SER 15 PHE 16 THR 17 GLN 18 ALA 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2I2H "Nmr Structure Of Tpc3 In Tfe" 94.74 19 100.00 100.00 1.26e-01 EMBL CAL29394 "competence stimulating peptide [Streptococcus mutans]" 94.74 43 100.00 100.00 4.02e-02 EMBL CAL29395 "competence stimulating peptide [Streptococcus mutans]" 94.74 43 100.00 100.00 4.02e-02 EMBL CAL29410 "competence stimulating peptide [Streptococcus mutans]" 94.74 43 100.00 100.00 4.02e-02 GB AAK01544 "competence stimulating protein precursor [Streptococcus mutans]" 94.74 43 100.00 100.00 4.02e-02 GB EMB66053 "competence stimulating peptide, precursor [Streptococcus mutans 4SM1]" 94.74 43 100.00 100.00 4.02e-02 GB EMC58679 "competence stimulating peptide, precursor [Streptococcus mutans R221]" 94.74 43 100.00 100.00 4.02e-02 GB EMP59990 "competence stimulating peptide [Streptococcus mutans KK23]" 94.74 43 100.00 100.00 4.02e-02 REF WP_002268639 "competence stimulating peptide, precursor [Streptococcus mutans]" 94.74 43 100.00 100.00 4.02e-02 REF WP_019805784 "competence protein [Streptococcus mutans]" 94.74 46 100.00 100.00 3.89e-02 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Oct 5 09:25:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $signaling_peptide_TCP3 'Streptococcus mutans' 1309 Bacteria . Streptococcus mutans 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 $signaling_peptide_TCP3 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2mM peptide, 100% TFE' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $signaling_peptide_TCP3 2 mM none TFE 100 % none stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Brunger A.T. et al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_XWINNMR _Saveframe_category software _Name xwinnmr _Version 2.6 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task collection stop_ _Details . save_ save_Sparky _Saveframe_category software _Name SPARKY _Version 3.1 loop_ _Vendor _Address _Electronic_address 'T Goddard' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_150ms_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '150ms TOCSY' _Sample_label $sample_1 save_ save_250ms_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '250ms NOESY' _Sample_label $sample_1 save_ save_DOSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DOSY _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 pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 $citations $citations 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '150ms TOCSY' '250ms NOESY' DOSY 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 TCP3 _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 2 2 GLY H H 7.748 0.000 1 2 2 2 GLY HA2 H 3.825 0.002 2 3 2 2 GLY HA3 H 4.135 0.001 2 4 3 3 THR H H 7.775 0.002 1 5 3 3 THR HA H 4.290 0.004 1 6 3 3 THR HB H 4.045 0.004 1 7 3 3 THR HG2 H 1.288 0.004 1 8 4 4 LEU H H 7.831 0.003 1 9 4 4 LEU HA H 4.322 0.009 1 10 4 4 LEU HB2 H 1.712 0.005 2 11 4 4 LEU HB3 H 1.741 0.005 2 12 4 4 LEU HD1 H 1.010 0.005 1 13 4 4 LEU HD2 H 0.951 0.004 1 14 5 5 SER H H 7.602 0.003 1 15 5 5 SER HA H 4.367 0.005 1 16 5 5 SER HB2 H 3.959 0.003 2 17 5 5 SER HB3 H 3.991 0.003 2 18 6 6 THR H H 7.773 0.003 1 19 6 6 THR HA H 4.283 0.006 1 20 6 6 THR HB H 3.984 0.002 1 21 6 6 THR HG2 H 1.285 0.005 1 22 7 7 PHE H H 7.953 0.005 1 23 7 7 PHE HA H 4.285 0.004 1 24 7 7 PHE HB2 H 3.243 0.008 1 25 7 7 PHE HB3 H 3.243 0.008 1 26 7 7 PHE HD1 H 7.116 0.004 1 27 7 7 PHE HD2 H 7.116 0.004 1 28 7 7 PHE HE1 H 7.195 0.002 1 29 7 7 PHE HE2 H 7.195 0.002 1 30 8 8 PHE H H 8.429 0.003 1 31 8 8 PHE HA H 4.281 0.002 1 32 8 8 PHE HB2 H 3.289 0.005 1 33 8 8 PHE HB3 H 3.289 0.005 1 34 8 8 PHE HD1 H 7.274 0.003 1 35 8 8 PHE HD2 H 7.274 0.003 1 36 8 8 PHE HE1 H 7.362 0.003 1 37 8 8 PHE HE2 H 7.362 0.003 1 38 9 9 ARG H H 8.049 0.003 1 39 9 9 ARG HA H 4.108 0.002 1 40 9 9 ARG HB2 H 1.998 0.009 2 41 9 9 ARG HB3 H 2.129 0.004 2 42 9 9 ARG HG2 H 1.770 0.005 1 43 9 9 ARG HG3 H 1.770 0.005 1 44 9 9 ARG HD2 H 3.263 0.005 1 45 9 9 ARG HD3 H 3.263 0.005 1 46 10 10 LEU H H 8.256 0.002 1 47 10 10 LEU HA H 4.120 0.007 1 48 10 10 LEU HB2 H 1.802 0.007 2 49 10 10 LEU HB3 H 1.868 0.006 2 50 10 10 LEU HG H 1.514 0.003 1 51 10 10 LEU HD1 H 0.872 0.004 1 52 10 10 LEU HD2 H 0.905 0.005 1 53 11 11 PHE H H 8.930 0.004 1 54 11 11 PHE HA H 4.143 0.004 1 55 11 11 PHE HB2 H 2.789 0.006 2 56 11 11 PHE HB3 H 2.935 0.003 2 57 11 11 PHE HD1 H 7.102 0.004 1 58 11 11 PHE HD2 H 7.102 0.004 1 59 11 11 PHE HE1 H 7.246 0.007 1 60 11 11 PHE HE2 H 7.246 0.007 1 61 12 12 ASN H H 8.043 0.005 1 62 12 12 ASN HA H 4.492 0.004 1 63 12 12 ASN HB2 H 2.735 0.003 2 64 12 12 ASN HB3 H 2.674 0.009 2 65 13 13 ARG H H 8.108 0.005 1 66 13 13 ARG HA H 4.135 0.003 1 67 13 13 ARG HB2 H 1.946 0.004 2 68 13 13 ARG HB3 H 1.985 0.009 2 69 13 13 ARG HG2 H 1.738 0.002 1 70 13 13 ARG HG3 H 1.738 0.002 1 71 14 14 SER H H 7.913 0.004 1 72 14 14 SER HA H 4.177 0.004 1 73 14 14 SER HB2 H 3.713 0.005 2 74 14 14 SER HB3 H 3.792 0.007 2 75 15 15 PHE H H 7.713 0.004 1 76 15 15 PHE HA H 4.561 0.005 1 77 15 15 PHE HB2 H 2.910 0.005 2 78 15 15 PHE HB3 H 3.105 0.003 2 79 15 15 PHE HD1 H 7.141 0.002 1 80 15 15 PHE HD2 H 7.141 0.002 1 81 15 15 PHE HE1 H 7.202 0.003 1 82 15 15 PHE HE2 H 7.202 0.003 1 83 16 16 THR H H 7.670 0.006 1 84 16 16 THR HA H 4.407 0.006 1 85 16 16 THR HB H 4.377 0.009 1 86 16 16 THR HG2 H 1.276 0.003 1 87 17 17 GLN H H 7.716 0.005 1 88 17 17 GLN HA H 4.130 0.004 1 89 17 17 GLN HB2 H 1.721 0.002 2 90 17 17 GLN HB3 H 1.965 0.002 2 91 17 17 GLN HG2 H 3.142 0.001 2 92 17 17 GLN HG3 H 3.189 0.001 2 93 18 18 ALA H H 7.671 0.006 1 94 18 18 ALA HA H 4.457 0.000 1 95 18 18 ALA HB H 1.408 0.004 1 stop_ save_