data_20112 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; CHARACTERIZATION OF THE LIGAND-FREE CONSTITUTIVE ACTIVITY OF THE THROMBOXANE A2 RECEPTOR BY THE INTEGRATED APPROACHES OF NMR SPECTROSCOPY AND A RECOMBINANT RECEPTOR ; _BMRB_accession_number 20112 _BMRB_flat_file_name bmr20112.str _Entry_type original _Submission_date 2009-12-16 _Accession_date 2009-12-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'A 15-residue peptide corresponding to the C-terminal domain of the Gq protein alpha subunit (G q-Ct peptide) was synthesized and characterized using NMR spectroscopic studies.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chillar Annirudha . . 2 Wu Jiaxin . . 3 Cervantes Vanessa . . 4 Ruan Ke-He . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 structure_coordinate_set 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 82 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-14 update BMRB 'PDBj annotated the coordinate file' 2010-01-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional analysis of the C-terminus of Galphaq in complex with the human thromboxane A2 receptor provides evidence of constitutive activity' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20590159 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chillar Annirudha . . 2 Wu Jiaxin . . 3 Cervantes Vanessa . . 4 Ruan Ke-He . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 49 _Journal_issue 30 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6365 _Page_last 6374 _Year 2010 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Gaq-ct only' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Caq-ct $Gaq-Ct_peptide 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_Gaq-Ct_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Gaq-Ct_peptide _Molecular_mass . _Mol_thiol_state 'not available' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 15 _Mol_residue_sequence KDTILQLNLKEYNLV loop_ _Residue_seq_code _Residue_label 1 LYS 2 ASP 3 THR 4 ILE 5 LEU 6 GLN 7 LEU 8 ASN 9 LEU 10 LYS 11 GLU 12 TYR 13 ASN 14 LEU 15 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 20109 "Gaq-Ct peptide" 100.00 15 100.00 100.00 8.63e+00 BMRB 20118 C-terminal_domain_of_the_Gq_protein_alpha_subunit 100.00 15 100.00 100.00 8.63e+00 EMBL CAG08422 "unnamed protein product [Tetraodon nigroviridis]" 100.00 502 100.00 100.00 4.66e+00 GB ACF47673 "guanine nucleotide-binding protein q polypeptide, partial [Capra hircus]" 100.00 113 100.00 100.00 6.06e+00 GB ACF47675 "guanine nucleotide-binding protein alpha 11, partial [Capra hircus]" 100.00 62 100.00 100.00 3.34e+00 GB EGW10015 "Guanine nucleotide-binding protein G(q) subunit alpha [Cricetulus griseus]" 100.00 112 100.00 100.00 5.95e+00 GB EGW13773 "Guanine nucleotide-binding protein subunit alpha-11, partial [Cricetulus griseus]" 100.00 61 100.00 100.00 3.41e+00 GB EHB02791 "Guanine nucleotide-binding protein subunit alpha-11 [Heterocephalus glaber]" 100.00 88 100.00 100.00 4.07e+00 REF XP_004048208 "PREDICTED: guanine nucleotide-binding protein G(q) subunit alpha [Gorilla gorilla gorilla]" 100.00 112 100.00 100.00 5.95e+00 REF XP_004059801 "PREDICTED: uncharacterized protein LOC101129671 [Gorilla gorilla gorilla]" 100.00 634 100.00 100.00 4.73e+00 REF XP_005431300 "PREDICTED: guanine nucleotide-binding protein G(q) subunit alpha-like [Geospiza fortis]" 100.00 136 100.00 100.00 7.58e+00 REF XP_005642455 "PREDICTED: guanine nucleotide-binding protein subunit alpha-11 [Canis lupus familiaris]" 100.00 165 100.00 100.00 1.94e+00 REF XP_008508489 "PREDICTED: guanine nucleotide-binding protein subunit alpha-11-like [Equus przewalskii]" 100.00 430 100.00 100.00 4.22e+00 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Gaq-Ct_peptide . . . . . . 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 $Gaq-Ct_peptide 'recombinant technology' . . . . . 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 $Gaq-Ct_peptide 2.2 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing 'peak picking' 'chemical shift assignment' 'data analysis' 'chemical shift calculation' 'structure solution' refinement stop_ _Details 'Both Felix2000 and InsightII were used to process data and generate the 3D structure of the peptide' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 293 . K pH 6.0 . pH 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 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 Caq-ct _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 LYS HA H 3.90 . 1 2 1 1 LYS HB2 H 1.80 . . 3 1 1 LYS HD2 H 1.58 . . 4 1 1 LYS HE2 H 2.88 . . 5 1 1 LYS HG2 H 1.31 . . 6 1 1 LYS HZ H 7.42 . 1 7 2 2 ASP H H 8.82 . 1 8 2 2 ASP HA H 4.64 . 1 9 2 2 ASP HB2 H 2.68 . . 10 2 2 ASP HB3 H 2.80 . . 11 3 3 THR H H 8.27 . 1 12 3 3 THR HA H 4.21 . 1 13 3 3 THR HB H 4.07 . 1 14 3 3 THR HG2 H 1.08 . 1 15 4 4 ILE H H 8.09 . 1 16 4 4 ILE HA H 4.03 . 1 17 4 4 ILE HB H 1.74 . 1 18 4 4 ILE HD1 H 0.70 . 1 19 4 4 ILE HG12 H 1.08 . . 20 4 4 ILE HG13 H 1.35 . . 21 4 4 ILE HG2 H 0.76 . 1 22 5 5 LEU H H 8.13 . 1 23 5 5 LEU HA H 4.21 . 1 24 5 5 LEU HB2 H 1.49 . . 25 5 5 LEU HD1 H 0.74 . . 26 5 5 LEU HD2 H 0.80 . . 27 5 5 LEU HG H 1.45 . 1 28 6 6 GLN H H 8.18 . 1 29 6 6 GLN HA H 4.19 . 1 30 6 6 GLN HB2 H 1.86 . . 31 6 6 GLN HB3 H 1.94 . . 32 6 6 GLN HG2 H 2.21 . . 33 7 7 LEU H H 8.10 . 1 34 7 7 LEU HA H 4.17 . 1 35 7 7 LEU HB2 H 1.51 . . 36 7 7 LEU HD1 H 0.72 . . 37 7 7 LEU HD2 H 0.77 . . 38 7 7 LEU HG H 1.43 . 1 39 8 8 ASN H H 8.31 . 1 40 8 8 ASN HA H 4.56 . 1 41 8 8 ASN HB2 H 2.64 . . 42 8 8 ASN HB3 H 2.74 . . 43 9 9 LEU H H 7.98 . 1 44 9 9 LEU HA H 4.17 . 1 45 9 9 LEU HB2 H 1.53 . . 46 9 9 LEU HD1 H 0.74 . . 47 9 9 LEU HD2 H 0.80 . . 48 9 9 LEU HG H 1.49 . 1 49 10 10 LYS H H 8.07 . 1 50 10 10 LYS HA H 4.11 . 1 51 10 10 LYS HB2 H 1.62 . . 52 10 10 LYS HD2 H 1.29 . . 53 10 10 LYS HE2 H 2.84 . . 54 10 10 LYS HG2 H 1.23 . . 55 10 10 LYS HZ H 7.39 . 1 56 11 11 GLU H H 7.93 . 1 57 11 11 GLU HA H 4.17 . 1 58 11 11 GLU HB2 H 1.78 . . 59 11 11 GLU HB3 H 1.86 . . 60 11 11 GLU HG2 H 2.17 . . 61 11 11 GLU HG3 H 2.23 . . 62 12 12 TYR H H 7.98 . 1 63 12 12 TYR HA H 4.42 . 1 64 12 12 TYR HB2 H 2.80 . . 65 12 12 TYR HB3 H 2.95 . . 66 12 12 TYR HD1 H 6.99 . . 67 12 12 TYR HE1 H 6.68 . . 68 13 13 ASN H H 8.16 . 1 69 13 13 ASN HA H 4.52 . 1 70 13 13 ASN HB2 H 2.56 . . 71 13 13 ASN HB3 H 2.66 . . 72 14 14 LEU H H 7.98 . 1 73 14 14 LEU HA H 4.23 . 1 74 14 14 LEU HB2 H 1.53 . . 75 14 14 LEU HD1 H 0.74 . . 76 14 14 LEU HD2 H 0.80 . . 77 14 14 LEU HG H 1.49 . 1 78 15 15 VAL H H 7.87 . 1 79 15 15 VAL HA H 3.95 . 1 80 15 15 VAL HB H 1.94 . 1 81 15 15 VAL HG1 H 0.81 . . 82 15 15 VAL HG2 H 0.82 . . stop_ save_