data_7017 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H- and 15N-amide chemical shifts of apo-, (Ca2+)1- and (Ca2+)2-Eq04Q TR2C of bovine calmodulin, at 301K and pH 6.0. ; _BMRB_accession_number 7017 _BMRB_flat_file_name bmr7017.str _Entry_type new _Submission_date 2005-08-24 _Accession_date 2005-08-24 _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 Evenas Johan . . 2 Malmendal Anders . . 3 Thulin Eva . . 4 Carlstrom Goran . . 5 Forsen Sture . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 "15N chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 6789 'apo form' 7016 'Complex with 1 Ca ion' stop_ _Original_release_date 2013-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Ca2+ binding and conformational changes in a calmodulin domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9753463 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evenas Johan . . 2 Malmendal Anders . . 3 Thulin Eva . . 4 Carlstrom Goran . . 5 Forsen Sture . . stop_ _Journal_abbreviation . _Journal_volume 37 _Journal_issue 39 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13744 _Page_last 13754 _Year 1998 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E104Q TR2C ligated w/ 2 calcium ion' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'E104Q TR2C' $TR2C 'Calcium ion, 1' $entity_CA 'Calcium ion, 2' $entity_CA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state unkown _Database_query_date . _Details 'E104Q mutant of C terminal domian of bovine calmodulin' save_ ######################## # Monomeric polymers # ######################## save_TR2C _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TR2C _Molecular_mass . _Mol_thiol_state unkown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 73 _Mol_residue_sequence ; MKDTDSEEEIREAFRVFDKD GNGYISAAELRHVMTNLGEK LTDEEVDEMIREADIDGDGQ VNYEQFVQMMTAK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 76 MET 2 77 LYS 3 78 ASP 4 79 THR 5 80 ASP 6 81 SER 7 82 GLU 8 83 GLU 9 84 GLU 10 85 ILE 11 86 ARG 12 87 GLU 13 88 ALA 14 89 PHE 15 90 ARG 16 91 VAL 17 92 PHE 18 93 ASP 19 94 LYS 20 95 ASP 21 96 GLY 22 97 ASN 23 98 GLY 24 99 TYR 25 100 ILE 26 101 SER 27 102 ALA 28 103 ALA 29 104 GLU 30 105 LEU 31 106 ARG 32 107 HIS 33 108 VAL 34 109 MET 35 110 THR 36 111 ASN 37 112 LEU 38 113 GLY 39 114 GLU 40 115 LYS 41 116 LEU 42 117 THR 43 118 ASP 44 119 GLU 45 120 GLU 46 121 VAL 47 122 ASP 48 123 GLU 49 124 MET 50 125 ILE 51 126 ARG 52 127 GLU 53 128 ALA 54 129 ASP 55 130 ILE 56 131 ASP 57 132 GLY 58 133 ASP 59 134 GLY 60 135 GLN 61 136 VAL 62 137 ASN 63 138 TYR 64 139 GLU 65 140 GLN 66 141 PHE 67 142 VAL 68 143 GLN 69 144 MET 70 145 MET 71 146 THR 72 147 ALA 73 148 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BMRB 11440 entity 97.26 72 97.18 98.59 1.05e-40 BMRB 16994 cCaMF92E 100.00 94 97.26 98.63 6.70e-42 BMRB 17881 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.19e-41 BMRB 17981 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.19e-41 BMRB 17982 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.19e-41 BMRB 17983 isolcated_c_domain_of_calmodulin 97.26 71 98.59 100.00 1.19e-41 BMRB 18084 "Calmodulin C-Lobe" 91.78 67 98.51 100.00 1.06e-38 BMRB 18323 entity 97.26 71 98.59 100.00 1.19e-41 BMRB 19376 "Calmodulin, C-terminal domain" 100.00 75 97.26 98.63 2.32e-42 BMRB 25344 CaM_E140Q_Tr2C 100.00 73 100.00 100.00 7.44e-44 BMRB 6789 TR2C 100.00 73 100.00 100.00 7.44e-44 BMRB 7016 TR2C 100.00 73 100.00 100.00 7.44e-44 BMRB 7190 Calmodulin_sites_2_and_3 52.05 68 100.00 100.00 1.37e-17 PDB 1CMF "Nmr Solution Structure Of Apo Calmodulin Carboxy-Terminal Domain" 100.00 73 98.63 100.00 3.57e-43 PDB 1CMG "Nmr Solution Structure Of Calcium-Loaded Calmodulin Carboxy- Terminal Domain" 100.00 73 98.63 100.00 3.57e-43 PDB 1F71 "Refined Solution Structure Of Calmodulin C-Terminal Domain" 91.78 67 98.51 100.00 1.06e-38 PDB 1FW4 "Crystal Structure Of E. Coli Fragment Tr2c From Calmodulin To 1.7 A Resolution" 97.26 71 98.59 100.00 1.19e-41 PDB 1J7P "Solution Structure Of Calcium Calmodulin C-Terminal Domain" 91.78 67 98.51 100.00 1.06e-38 PDB 1YRT "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 98.63 100.00 2.79e-43 PDB 1YRU "Crystal Structure Analysis Of The Adenylyl Cyclaes Catalytic Domain Of Adenylyl Cyclase Toxin Of Bordetella Pertussis In Presen" 100.00 74 98.63 100.00 2.79e-43 PDB 1ZOT "Crystal Structure Analysis Of The CyaaC-Cam With Pmeapp" 94.52 69 98.55 100.00 2.91e-40 PDB 2COL "Crystal Structure Analysis Of CyaaC-Cam With Pyrophosphate" 91.78 67 98.51 100.00 1.05e-38 PDB 2HF5 "The Structure And Function Of A Novel Two-Site Calcium- Binding Fragment Of Calmodulin" 52.05 68 100.00 100.00 1.37e-17 PDB 2K3S "Haddock-Derived Structure Of The Ch-Domain Of The Smoothelin-Like 1 Complexed With The C-Domain Of Apocalmodulin" 91.78 67 98.51 100.00 1.06e-38 PDB 2KUH "Halothane Binds To Druggable Sites In Calcium-calmodulin: Solution Structure Of Halothane-cam C-terminal Domain" 91.78 67 98.51 100.00 1.06e-38 PDB 2KZ2 "Calmodulin, C-terminal Domain, F92e Mutant" 100.00 94 97.26 98.63 6.70e-42 PDB 2LLQ "Solution Nmr-derived Structure Of Calmodulin C-lobe Bound With Er Alpha Peptide" 91.78 67 98.51 100.00 1.06e-38 PDB 2LQP "Nmr Solution Structure Of The Ca2+-Calmodulin C-Terminal Domain In A Complex With A Peptide (Nscate) From The L-Type Voltage-Ga" 97.26 71 98.59 100.00 1.19e-41 PDB 2RRT "Solution Structure Of Magnesium-Bound Form Of Calmodulin C-Domain E104dE140D MUTANT" 97.26 72 97.18 98.59 1.05e-40 PDB 4BYA "Calmodulin, C-terminal Domain, M144h Mutant" 100.00 75 97.26 98.63 2.32e-42 DBJ BAC39089 "unnamed protein product [Mus musculus]" 100.00 80 97.26 98.63 4.01e-42 DBJ BAF45809 "calmodulin, partial [Thunnus thynnus]" 80.82 66 100.00 100.00 1.44e-32 DBJ BAI66109 "calmodulin [Oryzias latipes]" 56.16 56 97.56 97.56 9.09e-19 DBJ BAI66110 "calmodulin [Oryzias latipes]" 56.16 56 97.56 97.56 9.09e-19 DBJ BAI66111 "calmodulin [Oryzias latipes]" 56.16 56 100.00 100.00 8.98e-20 EMBL CAB51566 "calmodulin [Drosophila melanogaster]" 87.67 80 98.44 100.00 5.90e-36 GB AAH10730 "Calm2 protein, partial [Mus musculus]" 100.00 97 98.63 100.00 6.53e-43 GB AAO17827 "calmodulin, partial [Paralichthys olivaceus]" 89.04 65 98.46 100.00 1.57e-37 GB AAQ14324 "calmodulin 1, partial [Sus scrofa]" 100.00 77 98.63 100.00 2.75e-43 GB AAX61134 "calmodulin [Oreochromis mossambicus]" 58.90 43 97.67 100.00 1.57e-20 GB AAY87961 "calmodulin [Prochilodus rubrotaeniatus]" 52.05 41 100.00 100.00 6.95e-18 REF XP_001687795 "Anopheles gambiae str. PEST AGAP012844-PA [Anopheles gambiae str. PEST]" 87.67 98 98.44 100.00 4.20e-36 REF XP_001869425 "calmodulin [Culex quinquefasciatus]" 87.67 66 98.44 100.00 4.13e-36 REF XP_007442524 "PREDICTED: calmodulin-like [Python bivittatus]" 100.00 136 98.63 100.00 2.11e-42 REF XP_010190430 "PREDICTED: calmodulin-like, partial [Mesitornis unicolor]" 100.00 89 98.63 100.00 4.52e-43 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CALCIUM ION' _BMRB_code CA _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $TR2C Bovine 9913 Eukaryota Metazoa Bos taurus 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 $TR2C 'chemical synthesis' . . . . . 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 $TR2C 1.16 mM [U-15N] NaN3 0.1 mM . KOH 0.1 mM . HCl 0.1 mM . 'CaCl2 * H2O' 2.32 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY PLUS' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H_COSY_DQ _Saveframe_category NMR_applied_experiment _Experiment_name '1H COSY DQ' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name '1H NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_2D_15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '2D 15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H-15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.05 pH temperature 301 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H2O H . protons ppm 4.725 direct external . . . 1.0 H2O N . protons ppm 4.725 indirect external . . . 0.101329118 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_TR2C_chem_shift _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'E104Q TR2C' _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 78 3 ASP H H 8.56 0.02 . 2 78 3 ASP N N 121.7 0.1 . 3 79 4 THR H H 8.02 0.02 . 4 79 4 THR N N 113.2 0.1 . 5 80 5 ASP H H 8.34 0.02 . 6 80 5 ASP N N 122.7 0.1 . 7 81 6 SER H H 8.33 0.02 . 8 81 6 SER N N 116.3 0.1 . 9 82 7 GLU H H 8.59 0.02 . 10 82 7 GLU N N 122.6 0.1 . 11 83 8 GLU H H 8.35 0.02 . 12 83 8 GLU N N 118.6 0.1 . 13 84 9 GLU H H 7.99 0.02 . 14 84 9 GLU N N 118.9 0.1 . 15 85 10 ILE H H 8.01 0.02 . 16 85 10 ILE N N 121.3 0.1 . 17 86 11 ARG H H 8.37 0.02 . 18 86 11 ARG N N 120.7 0.1 . 19 87 12 GLU H H 8.11 0.02 . 20 87 12 GLU N N 117.9 0.1 . 21 88 13 ALA H H 7.80 0.02 . 22 88 13 ALA N N 121.3 0.1 . 23 89 14 PHE H H 8.11 0.02 . 24 89 14 PHE N N 116.5 0.1 . 25 90 15 ARG H H 7.94 0.02 . 26 90 15 ARG N N 116.4 0.1 . 27 91 16 VAL H H 7.50 0.02 . 28 91 16 VAL N N 117.6 0.1 . 29 92 17 PHE H H 7.31 0.02 . 30 92 17 PHE N N 116.3 0.1 . 31 93 18 ASP H H 8.06 0.02 . 32 93 18 ASP N N 121.1 0.1 . 33 94 19 LYS H H 7.83 0.02 . 34 94 19 LYS N N 122.5 0.1 . 35 95 20 ASP H H 8.50 0.02 . 36 95 20 ASP N N 112.8 0.1 . 37 96 21 GLY H H 7.58 0.02 . 38 96 21 GLY N N 107.9 0.1 . 39 97 22 ASN H H 8.03 0.02 . 40 97 22 ASN N N 118.0 0.1 . 41 98 23 GLY H H 10.46 0.02 . 42 98 23 GLY N N 112.1 0.1 . 43 99 24 TYR H H 7.61 0.02 . 44 99 24 TYR N N 115.5 0.1 . 45 100 25 ILE H H 9.28 0.02 . 46 100 25 ILE N N 121.3 0.1 . 47 101 26 SER H H 8.66 0.02 . 48 101 26 SER N N 120.0 0.1 . 49 102 27 ALA H H 8.57 0.02 . 50 102 27 ALA N N 124.3 0.1 . 51 103 28 ALA H H 8.28 0.02 . 52 103 28 ALA N N 118.0 0.1 . 53 104 29 GLU H H 7.73 0.02 . 54 104 29 GLU N N 118.0 0.1 . 55 105 30 LEU H H 8.19 0.02 . 56 105 30 LEU N N 120.2 0.1 . 57 106 31 ARG H H 8.15 0.02 . 58 106 31 ARG N N 118.0 0.1 . 59 107 32 HIS H H 7.56 0.02 . 60 107 32 HIS N N 116.8 0.1 . 61 108 33 VAL H H 7.82 0.02 . 62 108 33 VAL N N 118.1 0.1 . 63 109 34 MET H H 8.11 0.02 . 64 109 34 MET N N 116.1 0.1 . 65 110 35 THR H H 7.87 0.02 . 66 110 35 THR N N 111.5 0.1 . 67 111 36 ASN H H 7.80 0.02 . 68 111 36 ASN N N 120.1 0.1 . 69 112 37 LEU H H 7.78 0.02 . 70 112 37 LEU N N 119.4 0.1 . 71 113 38 GLY H H 8.10 0.02 . 72 113 38 GLY N N 107.5 0.1 . 73 114 39 GLU H H 7.99 0.02 . 74 114 39 GLU N N 119.9 0.1 . 75 115 40 LYS H H 8.48 0.02 . 76 115 40 LYS N N 121.8 0.1 . 77 116 41 LEU H H 7.86 0.02 . 78 116 41 LEU N N 123.2 0.1 . 79 117 42 THR H H 8.97 0.02 . 80 117 42 THR N N 113.9 0.1 . 81 118 43 ASP H H 8.81 0.02 . 82 118 43 ASP N N 120.9 0.1 . 83 119 44 GLU H H 8.58 0.02 . 84 119 44 GLU N N 118.0 0.1 . 85 120 45 GLU H H 7.73 0.02 . 86 120 45 GLU N N 120.4 0.1 . 87 121 46 VAL H H 8.24 0.02 . 88 121 46 VAL N N 121.0 0.1 . 89 122 47 ASP H H 8.25 0.02 . 90 122 47 ASP N N 119.3 0.1 . 91 123 48 GLU H H 7.79 0.02 . 92 123 48 GLU N N 119.3 0.1 . 93 124 49 MET H H 7.96 0.02 . 94 124 49 MET N N 119.3 0.1 . 95 125 50 ILE H H 8.29 0.02 . 96 125 50 ILE N N 119.1 0.1 . 97 126 51 ARG H H 7.84 0.02 . 98 126 51 ARG N N 118.8 0.1 . 99 127 52 GLU H H 7.87 0.02 . 100 127 52 GLU N N 115.9 0.1 . 101 128 53 ALA H H 7.70 0.02 . 102 128 53 ALA N N 119.7 0.1 . 103 129 54 ASP H H 7.71 0.02 . 104 129 54 ASP N N 116.1 0.1 . 105 130 55 ILE H H 8.02 0.02 . 106 130 55 ILE N N 124.8 0.1 . 107 131 56 ASP H H 8.16 0.02 . 108 131 56 ASP N N 115.9 0.1 . 109 132 57 GLY H H 7.61 0.02 . 110 132 57 GLY N N 108.4 0.1 . 111 133 58 ASP H H 8.25 0.02 . 112 133 58 ASP N N 119.7 0.1 . 113 134 59 GLY H H 10.29 0.02 . 114 134 59 GLY N N 113.0 0.1 . 115 135 60 GLN H H 8.20 0.02 . 116 135 60 GLN N N 118.0 0.1 . 117 136 61 VAL H H 9.50 0.02 . 118 136 61 VAL N N 124.3 0.1 . 119 137 62 ASN H H 8.87 0.02 . 120 137 62 ASN N N 126.6 0.1 . 121 138 63 TYR H H 8.14 0.02 . 122 138 63 TYR N N 119.8 0.1 . 123 139 64 GLU H H 8.04 0.02 . 124 139 64 GLU N N 119.2 0.1 . 125 140 65 GLN H H 8.39 0.02 . 126 140 65 GLN N N 119.6 0.1 . 127 141 66 PHE H H 8.51 0.02 . 128 141 66 PHE N N 122.2 0.1 . 129 142 67 VAL H H 8.55 0.02 . 130 142 67 VAL N N 119.0 0.1 . 131 143 68 GLN H H 7.64 0.02 . 132 143 68 GLN N N 118.9 0.1 . 133 144 69 MET H H 7.86 0.02 . 134 144 69 MET N N 118.8 0.1 . 135 145 70 MET H H 7.82 0.02 . 136 145 70 MET N N 114.7 0.1 . 137 146 71 THR H H 7.64 0.02 . 138 146 71 THR N N 111.0 0.1 . 139 147 72 ALA H H 7.66 0.02 . 140 147 72 ALA N N 126.3 0.1 . 141 148 73 LYS H H 7.70 0.02 . 142 148 73 LYS N N 125.2 0.1 . stop_ save_