data_20119 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assembling NMR structures for the intracellular loops of the human thromboxane A2 receptor: Implication of the G protein-coupling pocket ; _BMRB_accession_number 20119 _BMRB_flat_file_name bmr20119.str _Entry_type original _Submission_date 2010-01-25 _Accession_date 2010-01-25 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'A high-resolution 2D NMR technique was used to determine the 3D structures of the second intracellular loop (iLP2) of the thromboxane A2 receptor (TP) using synthetic peptides constrained into the loop structures.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Jiaxin . . 2 Feng Mary . . 3 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" 121 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-28 update BMRB 'coordinate file not annotated' 2010-03-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Assembling NMR structures for the intracellular loops of the human thromboxane A2 receptor: Implication of the G protein-coupling pocket ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18073117 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Jiaxin . . 2 Feng Mary . . 3 Ruan Ke-He . . stop_ _Journal_abbreviation 'Arch. Biochem. Biophys.' _Journal_volume 470 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 73 _Page_last 82 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'thromboxane A2 receptor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label TPiLP2 $Second_intracellular_loop_of_the_thromboxane_A2_receptor 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_Second_intracellular_loop_of_the_thromboxane_A2_receptor _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Second_intracellular_loop_of_the_thromboxane_A2_receptor _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 23 _Mol_residue_sequence ; MERYLGITRPFSRPAVASQR RAM ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 ARG 4 TYR 5 LEU 6 GLY 7 ILE 8 THR 9 ARG 10 PRO 11 PHE 12 SER 13 ARG 14 PRO 15 ALA 16 VAL 17 ALA 18 SER 19 GLN 20 ARG 21 ARG 22 ALA 23 MET 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 DBJ BAA03649 "thromboxane A2 receptor [Homo sapiens]" 91.30 343 100.00 100.00 5.70e-04 DBJ BAA07274 "thromboxane A2 receptor [Homo sapiens]" 91.30 343 100.00 100.00 5.70e-04 GB AAA58957 "thromboxane A2 receptor [Homo sapiens]" 91.30 369 100.00 100.00 6.54e-04 GB AAA68608 "thromboxane A2 receptor [Homo sapiens]" 91.30 343 100.00 100.00 5.70e-04 GB AAC24302 "TA2R_HUMAN, BETA ISOFORM [Homo sapiens]" 91.30 407 100.00 100.00 7.36e-04 GB AAC24303 "TA2R_HUMAN [Homo sapiens]" 91.30 343 100.00 100.00 5.70e-04 GB AAH28027 "TBXA2R protein, partial [Homo sapiens]" 91.30 156 100.00 100.00 1.02e-04 PRF 1705296A "thromboxane A2 receptor" 91.30 343 100.00 100.00 5.70e-04 REF NP_001051 "thromboxane A2 receptor isoform alpha [Homo sapiens]" 91.30 343 100.00 100.00 5.70e-04 REF NP_963998 "thromboxane A2 receptor isoform beta [Homo sapiens]" 91.30 407 100.00 100.00 7.36e-04 REF XP_002828489 "PREDICTED: thromboxane A2 receptor [Pongo abelii]" 91.30 343 100.00 100.00 5.81e-04 REF XP_002923624 "PREDICTED: thromboxane A2 receptor [Ailuropoda melanoleuca]" 91.30 343 100.00 100.00 6.05e-04 REF XP_003819304 "PREDICTED: LOW QUALITY PROTEIN: thromboxane A2 receptor [Pan paniscus]" 91.30 407 100.00 100.00 6.49e-04 SP P21731 "RecName: Full=Thromboxane A2 receptor; Short=TXA2-R; AltName: Full=Prostanoid TP receptor" 91.30 343 100.00 100.00 5.70e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Second_intracellular_loop_of_the_thromboxane_A2_receptor Human 9606 Eukaryota Metazoa Homo sapiens 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 $Second_intracellular_loop_of_the_thromboxane_A2_receptor '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 $Second_intracellular_loop_of_the_thromboxane_A2_receptor 20 ug 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 . 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_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 298 . 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 1H-1H TOCSY' '2D DQF-COSY' '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 TPiLP2 _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 GLU H H 8.67 0.03 1 2 2 2 GLU HA H 4.36 0.03 1 3 2 2 GLU HB2 H 1.88 0.03 2 4 2 2 GLU HB3 H 1.95 0.03 2 5 2 2 GLU HG2 H 2.35 0.03 2 6 3 3 ARG H H 8.14 0.03 1 7 3 3 ARG HA H 4.24 0.03 1 8 3 3 ARG HB2 H 1.72 0.03 2 9 3 3 ARG HB3 H 1.81 0.03 2 10 3 3 ARG HD2 H 3.13 0.03 2 11 3 3 ARG HE H 7.14 0.03 1 12 3 3 ARG HG2 H 1.62 0.03 2 13 3 3 ARG HH11 H 8.10 0.03 2 14 4 4 TYR H H 8.12 0.03 1 15 4 4 TYR HA H 4.52 0.03 1 16 4 4 TYR HB2 H 2.90 0.03 2 17 4 4 TYR HB3 H 2.94 0.03 2 18 4 4 TYR HD1 H 6.73 0.03 1 19 4 4 TYR HD2 H 7.04 0.03 1 20 5 5 LEU H H 8.03 0.03 1 21 5 5 LEU HA H 4.26 0.03 1 22 5 5 LEU HB2 H 1.49 0.03 2 23 5 5 LEU HB3 H 1.51 0.03 2 24 5 5 LEU HD1 H 0.76 0.03 2 25 5 5 LEU HD2 H 0.82 0.03 2 26 6 6 GLY H H 7.62 0.03 1 27 6 6 GLY HA2 H 3.81 0.03 2 28 7 7 ILE H H 7.75 0.03 1 29 7 7 ILE HA H 4.19 0.03 1 30 7 7 ILE HB H 1.83 0.03 1 31 7 7 ILE HG12 H 1.09 0.03 2 32 7 7 ILE HG13 H 1.39 0.03 2 33 7 7 ILE HG2 H 0.85 0.03 1 34 8 8 THR H H 8.05 0.03 1 35 8 8 THR HA H 4.28 0.03 1 36 8 8 THR HB H 4.11 0.03 1 37 8 8 THR HG2 H 1.11 0.03 1 38 9 9 ARG H H 8.37 0.03 1 39 9 9 ARG HA H 4.23 0.03 1 40 9 9 ARG HB2 H 1.51 0.03 2 41 9 9 ARG HB3 H 1.66 0.03 2 42 9 9 ARG HD2 H 3.10 0.03 2 43 9 9 ARG HE H 7.09 0.03 1 44 9 9 ARG HG2 H 1.44 0.03 2 45 9 9 ARG HH11 H 8.30 0.03 2 46 10 10 PRO HA H 4.35 0.03 1 47 10 10 PRO HB2 H 1.82 0.03 2 48 10 10 PRO HB3 H 1.98 0.03 2 49 10 10 PRO HD2 H 3.58 0.03 2 50 10 10 PRO HD3 H 3.73 0.03 2 51 10 10 PRO HG2 H 2.23 0.03 2 52 11 11 PHE H H 7.93 0.03 1 53 11 11 PHE HA H 4.49 0.03 1 54 11 11 PHE HB2 H 3.02 0.03 2 55 11 11 PHE HB3 H 3.11 0.03 2 56 11 11 PHE HE1 H 7.28 0.03 3 57 11 11 PHE HE2 H 7.24 0.03 3 58 11 11 PHE HZ H 7.19 0.03 1 59 12 12 SER H H 7.96 0.03 1 60 12 12 SER HA H 4.28 0.03 1 61 12 12 SER HB2 H 3.81 0.03 2 62 12 12 SER HB3 H 3.89 0.03 2 63 13 13 ARG H H 8.36 0.03 1 64 13 13 ARG HA H 4.23 0.03 1 65 13 13 ARG HB2 H 1.64 0.03 2 66 13 13 ARG HB3 H 1.51 0.03 2 67 13 13 ARG HD2 H 3.08 0.03 2 68 13 13 ARG HE H 8.29 0.03 1 69 13 13 ARG HG2 H 1.44 0.03 2 70 13 13 ARG HH11 H 7.10 0.03 2 71 14 14 PRO HA H 4.24 0.03 1 72 14 14 PRO HB2 H 1.87 0.03 2 73 14 14 PRO HB3 H 2.07 0.03 2 74 14 14 PRO HD2 H 3.65 0.03 2 75 14 14 PRO HD3 H 3.48 0.03 2 76 14 14 PRO HG2 H 1.69 0.03 2 77 15 15 ALA H H 8.23 0.03 1 78 15 15 ALA HA H 4.15 0.03 1 79 15 15 ALA HB H 1.36 0.03 1 80 16 16 VAL H H 7.90 0.03 1 81 16 16 VAL HA H 3.99 0.03 1 82 16 16 VAL HB H 2.02 0.03 1 83 16 16 VAL HG1 H 0.89 0.03 2 84 17 17 ALA H H 8.03 0.03 1 85 17 17 ALA HA H 4.26 0.03 1 86 17 17 ALA HB H 1.49 0.03 1 87 18 18 SER H H 8.03 0.03 1 88 18 18 SER HA H 4.32 0.03 1 89 18 18 SER HB2 H 3.79 0.03 2 90 18 18 SER HB3 H 3.85 0.03 2 91 19 19 GLN H H 8.16 0.03 1 92 19 19 GLN HA H 4.26 0.03 1 93 19 19 GLN HB2 H 1.95 0.03 2 94 19 19 GLN HB3 H 2.08 0.03 2 95 19 19 GLN HE21 H 8.09 0.03 2 96 19 19 GLN HE22 H 8.03 0.03 2 97 19 19 GLN HG2 H 2.31 0.03 2 98 20 20 ARG H H 8.15 0.03 1 99 20 20 ARG HA H 4.54 0.03 1 100 20 20 ARG HB2 H 1.71 0.03 2 101 20 20 ARG HB3 H 1.81 0.03 2 102 20 20 ARG HD2 H 3.10 0.03 2 103 20 20 ARG HE H 7.12 0.03 1 104 20 20 ARG HG2 H 1.57 0.03 2 105 20 20 ARG HH11 H 8.09 0.03 2 106 21 21 ARG H H 8.14 0.03 1 107 21 21 ARG HA H 4.52 0.03 1 108 21 21 ARG HB2 H 1.72 0.03 2 109 21 21 ARG HB3 H 1.81 0.03 2 110 21 21 ARG HD2 H 3.14 0.03 2 111 21 21 ARG HE H 7.15 0.03 1 112 21 21 ARG HG2 H 1.61 0.03 2 113 21 21 ARG HH11 H 8.09 0.03 2 114 22 22 ALA H H 8.01 0.03 1 115 22 22 ALA HA H 4.20 0.03 1 116 22 22 ALA HB H 1.35 0.03 1 117 23 23 MET H H 8.06 0.03 1 118 23 23 MET HA H 4.26 0.03 1 119 23 23 MET HB2 H 1.96 0.03 2 120 23 23 MET HB3 H 2.07 0.03 2 121 23 23 MET HG2 H 2.29 0.03 2 stop_ save_