data_1515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR and circular dichroic studies on the solution conformation of a synthetic peptide derived from the calmodulin-binding domain of Bordetella pertussis adenylate cyclase ; _BMRB_accession_number 1515 _BMRB_flat_file_name bmr1515.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-03-25 _Entry_origination BMRB _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 Precheur Benedicte . . 2 Siffert Odile . . 3 Barzu Octavian . . 4 Craescu Constantin T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-14 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Precheur, Benedicte, Siffert, Odile, Barzu, Octavian, Craescu, Constantin T., "NMR and circular dichroic studies on the solution conformation of a synthetic peptide derived from the calmodulin-binding domain of Bordetella pertussis adenylate cyclase," FEBS Lett. 196, 67-72 (1991). ; _Citation_title ; NMR and circular dichroic studies on the solution conformation of a synthetic peptide derived from the calmodulin-binding domain of Bordetella pertussis adenylate cyclase ; _Citation_status published _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 Precheur Benedicte . . 2 Siffert Odile . . 3 Barzu Octavian . . 4 Craescu Constantin T. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 196 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 67 _Page_last 72 _Year 1991 _Details . save_ ################################## # Molecular system description # ################################## save_system_adenylate_cyclase _Saveframe_category molecular_system _Mol_system_name 'adenylate cyclase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'adenylate cyclase' $adenylate_cyclase stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_adenylate_cyclase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'adenylate cyclase' _Name_variant 'calmodulin-binding domain' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; RERIDLLWKIARAGARSAVG ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLU 3 ARG 4 ILE 5 ASP 6 LEU 7 LEU 8 TRP 9 LYS 10 ILE 11 ALA 12 ARG 13 ALA 14 GLY 15 ALA 16 ARG 17 SER 18 ALA 19 VAL 20 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-27 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 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 364 100.00 100.00 5.00e-03 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 364 100.00 100.00 5.00e-03 PDB 1ZOT "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" 100.00 358 100.00 100.00 5.28e-03 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 100.00 356 100.00 100.00 5.52e-03 DBJ BAO67045 "bifunctional hemolysin-adenylate cyclase [Bordetella bronchiseptica]" 95.00 1706 100.00 100.00 4.41e-02 EMBL CAA68613 "unnamed protein product [Bordetella pertussis 18323]" 100.00 1706 100.00 100.00 9.38e-03 EMBL CAA85481 "adenylate cyclase hemolysin [Bordetella bronchiseptica]" 100.00 1705 100.00 100.00 9.83e-03 EMBL CAB76450 "bifunctional hemolysin-adenylate cyclase precursor [Bordetella parapertussis]" 100.00 1706 100.00 100.00 9.92e-03 EMBL CAE30822 "bifunctional hemolysin-adenylate cyclase precursor [Bordetella bronchiseptica RB50]" 100.00 1740 100.00 100.00 1.00e-02 EMBL CAE40062 "bifunctional hemolysin-adenylate cyclase precursor [Bordetella parapertussis]" 100.00 1740 100.00 100.00 9.94e-03 GB AAY57201 "adenylate cyclase toxin [Bordetella hinzii LMG 13501]" 100.00 1706 100.00 100.00 9.56e-03 GB AAZ57194 "adenylate cyclase toxin [Bordetella hinzii BC-306]" 100.00 1706 100.00 100.00 9.56e-03 GB ABS87317 "AvrPto1-Cya fusion protein [Cloning vector pCPP5312]" 100.00 585 100.00 100.00 7.76e-03 GB ABS87322 "AvrPto1-Cya fusion protein [Cloning vector pCPP5702]" 100.00 585 100.00 100.00 7.76e-03 GB ACU81101 "adenylate cyclase toxin [Bordetella pertussis CS]" 100.00 1706 100.00 100.00 9.92e-03 REF NP_879578 "bifunctional hemolysin-adenylate cyclase [Bordetella pertussis Tohama I]" 100.00 1706 100.00 100.00 9.56e-03 REF WP_003807485 "bifunctional hemolysin-adenylate cyclase precursor [Bordetella bronchiseptica]" 100.00 1740 100.00 100.00 9.76e-03 REF WP_003818971 "bifunctional hemolysin-adenylate cyclase precursor [Bordetella bronchiseptica]" 100.00 1740 100.00 100.00 9.85e-03 REF WP_004566032 "bifunctional hemolysin-adenylate cyclase precursor [Bordetella bronchiseptica]" 100.00 1740 100.00 100.00 1.01e-02 REF WP_010925767 "hemolysin [Bordetella bronchiseptica]" 100.00 1740 100.00 100.00 1.00e-02 SP J7QLC0 "RecName: Full=Bifunctional hemolysin/adenylate cyclase; AltName: Full=AC-HLY; AltName: Full=ACT; AltName: Full=Cyclolysin; Cont" 100.00 1706 100.00 100.00 9.56e-03 SP P0DKX7 "RecName: Full=Bifunctional hemolysin/adenylate cyclase; AltName: Full=AC-HLY; AltName: Full=ACT; AltName: Full=Cyclolysin; Cont" 100.00 1706 100.00 100.00 9.56e-03 SP Q57506 "RecName: Full=Bifunctional hemolysin/adenylate cyclase; AltName: Full=AC-HLY; AltName: Full=ACT; AltName: Full=Cyclolysin; Cont" 100.00 1706 100.00 100.00 9.65e-03 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 $adenylate_cyclase . 520 Bacteria . Bordetella pertussis generic 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 $adenylate_cyclase 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . na temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name 'adenylate cyclase' _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 ARG HA H 4 . 1 2 . 1 ARG HB2 H 1.88 . 1 3 . 1 ARG HB3 H 1.88 . 1 4 . 1 ARG HG2 H 1.6 . 1 5 . 1 ARG HG3 H 1.6 . 1 6 . 1 ARG HD2 H 3.16 . 1 7 . 1 ARG HD3 H 3.16 . 1 8 . 1 ARG HE H 7.21 . 1 9 . 2 GLU H H 8.9 . 1 10 . 2 GLU HA H 4.34 . 1 11 . 2 GLU HB2 H 1.95 . 2 12 . 2 GLU HB3 H 2.03 . 2 13 . 2 GLU HG2 H 2.43 . 1 14 . 2 GLU HG3 H 2.43 . 1 15 . 3 ARG H H 8.71 . 1 16 . 3 ARG HA H 4.24 . 1 17 . 3 ARG HB2 H 1.73 . 1 18 . 3 ARG HB3 H 1.73 . 1 19 . 3 ARG HG2 H 1.53 . 1 20 . 3 ARG HG3 H 1.53 . 1 21 . 3 ARG HD2 H 3.15 . 1 22 . 3 ARG HD3 H 3.15 . 1 23 . 3 ARG HE H 7.26 . 1 24 . 4 ILE H H 8.38 . 1 25 . 4 ILE HA H 4.05 . 1 26 . 4 ILE HB H 1.78 . 1 27 . 4 ILE HG12 H 1.14 . 2 28 . 4 ILE HG13 H 1.43 . 2 29 . 4 ILE HG2 H .84 . 1 30 . 4 ILE HD1 H .81 . 1 31 . 5 ASP H H 8.6 . 1 32 . 5 ASP HA H 4.57 . 1 33 . 5 ASP HB2 H 2.67 . 2 34 . 5 ASP HB3 H 2.77 . 2 35 . 6 LEU H H 8.37 . 1 36 . 6 LEU HA H 4.21 . 1 37 . 6 LEU HB2 H 1.6 . 1 38 . 6 LEU HB3 H 1.6 . 1 39 . 6 LEU HG H 1.44 . 1 40 . 6 LEU HD1 H .8 . 2 41 . 6 LEU HD2 H .87 . 2 42 . 7 LEU H H 8.1 . 1 43 . 7 LEU HA H 4.2 . 1 44 . 7 LEU HB2 H 1.57 . 1 45 . 7 LEU HB3 H 1.57 . 1 46 . 7 LEU HG H 1.46 . 1 47 . 7 LEU HD1 H .85 . 2 48 . 7 LEU HD2 H .88 . 2 49 . 8 TRP H H 7.91 . 1 50 . 8 TRP HA H 4.52 . 1 51 . 8 TRP HB2 H 3.21 . 1 52 . 8 TRP HB3 H 3.21 . 1 53 . 8 TRP HD1 H 7.24 . 1 54 . 8 TRP HE1 H 10.2 . 1 55 . 8 TRP HE3 H 7.53 . 1 56 . 8 TRP HZ2 H 7.43 . 1 57 . 8 TRP HZ3 H 7.08 . 1 58 . 8 TRP HH2 H 7.18 . 1 59 . 9 LYS H H 7.93 . 1 60 . 9 LYS HA H 4.05 . 1 61 . 9 LYS HB2 H 1.51 . 2 62 . 9 LYS HB3 H 1.63 . 2 63 . 9 LYS HG2 H 1.06 . 1 64 . 9 LYS HG3 H 1.06 . 1 65 . 9 LYS HD2 H 1.52 . 1 66 . 9 LYS HD3 H 1.52 . 1 67 . 9 LYS HE2 H 2.86 . 1 68 . 9 LYS HE3 H 2.86 . 1 69 . 9 LYS HZ H 7.56 . 1 70 . 10 ILE H H 7.98 . 1 71 . 10 ILE HA H 3.95 . 1 72 . 10 ILE HB H 1.76 . 1 73 . 10 ILE HG12 H 1.15 . 2 74 . 10 ILE HG13 H 1.47 . 2 75 . 10 ILE HG2 H .85 . 1 76 . 10 ILE HD1 H .85 . 1 77 . 11 ALA H H 8.37 . 1 78 . 11 ALA HA H 4.21 . 1 79 . 11 ALA HB H 1.32 . 1 80 . 12 ARG H H 8.33 . 1 81 . 12 ARG HA H 4.21 . 1 82 . 12 ARG HB2 H 1.74 . 1 83 . 12 ARG HB3 H 1.74 . 1 84 . 12 ARG HG2 H 1.54 . 1 85 . 12 ARG HG3 H 1.54 . 1 86 . 12 ARG HD2 H 3.06 . 1 87 . 12 ARG HD3 H 3.06 . 1 88 . 12 ARG HE H 7.16 . 1 89 . 13 ALA H H 8.42 . 1 90 . 13 ALA HA H 4.23 . 1 91 . 13 ALA HB H 1.35 . 1 92 . 14 GLY H H 8.48 . 1 93 . 14 GLY HA2 H 3.88 . 1 94 . 14 GLY HA3 H 3.88 . 1 95 . 15 ALA H H 8.19 . 1 96 . 15 ALA HA H 4.25 . 1 97 . 15 ALA HB H 1.33 . 1 98 . 16 ARG H H 8.51 . 1 99 . 16 ARG HA H 4.3 . 1 100 . 16 ARG HB2 H 1.82 . 1 101 . 16 ARG HB3 H 1.82 . 1 102 . 16 ARG HG2 H 1.6 . 1 103 . 16 ARG HG3 H 1.6 . 1 104 . 16 ARG HD2 H 3.15 . 1 105 . 16 ARG HD3 H 3.15 . 1 106 . 16 ARG HE H 7.2 . 1 107 . 17 SER H H 8.41 . 1 108 . 17 SER HA H 4.36 . 1 109 . 17 SER HB2 H 3.83 . 1 110 . 17 SER HB3 H 3.83 . 1 111 . 18 ALA H H 8.51 . 1 112 . 18 ALA HA H 4.3 . 1 113 . 18 ALA HB H 1.33 . 1 114 . 19 VAL H H 8.2 . 1 115 . 19 VAL HA H 4.08 . 1 116 . 19 VAL HB H 2.04 . 1 117 . 19 VAL HG1 H .91 . 1 118 . 19 VAL HG2 H .91 . 1 119 . 20 GLY H H 8.42 . 1 120 . 20 GLY HA2 H 3.87 . 1 121 . 20 GLY HA3 H 3.87 . 1 stop_ save_