data_16268 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human cannabinoid receptor-2 helix 6 ; _BMRB_accession_number 16268 _BMRB_flat_file_name bmr16268.str _Entry_type new _Submission_date 2009-04-28 _Accession_date 2009-04-28 _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 Deshmukh Lalit . . 2 Vinogradova Olga . . 3 Tiburu Elvis K. . 4 Tyukhtenko Sergiy . . 5 Janero David R. . 6 Makriyannis Alexandros . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2009-05-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural biology of human cannabinoid receptor-2 helix 6 in membranemimetic environments ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19397896 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tiburu Elvis K. . 2 Tyukhtenko Sergiy . . 3 Deshmukh Lalit . . 4 Vinogradova Olga . . 5 Janero David R. . 6 Makriyannis Alexandros . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_name_full 'Biochemical and Biophysical Research Communications' _Journal_volume 384 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 243 _Page_last 248 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cannabinoid receptor-2 helix 6' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cannabinoid receptor-2 helix 6' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'cannabinoid receptor-2 helix 6' _Molecular_mass 3553.421 _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; DVRLAKTLGLVLAVLLICWF PVLALMAHSLATT ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 ARG 4 LEU 5 ALA 6 LYS 7 THR 8 LEU 9 GLY 10 LEU 11 VAL 12 LEU 13 ALA 14 VAL 15 LEU 16 LEU 17 ILE 18 CYS 19 TRP 20 PHE 21 PRO 22 VAL 23 LEU 24 ALA 25 LEU 26 MET 27 ALA 28 HIS 29 SER 30 LEU 31 ALA 32 THR 33 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-15 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 2KI9 "Human Cannabinoid Receptor-2 Helix 6" 100.00 33 100.00 100.00 4.21e-12 DBJ BAG72976 "cannabinoid receptor 2 [synthetic construct]" 100.00 360 100.00 100.00 1.13e-10 EMBL CAA52376 "CB2 (peripheral) cannabinoid receptor [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 EMBL CAD22548 "peripheral cannabinoid receptor CB2 [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 EMBL CAD22549 "peripheral cannabinoid receptor CB2 [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 EMBL CAJ42137 "cannabinoid receptor 2, partial [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 EMBL CAJ42138 "cannabinoid receptor 2 [Homo sapiens]" 100.00 360 100.00 100.00 1.09e-10 GB AAH69722 "Cannabinoid receptor 2 (macrophage) [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 GB AAH74767 "Cannabinoid receptor 2 (macrophage) [Homo sapiens]" 100.00 360 100.00 100.00 1.09e-10 GB AAH95545 "CNR2 protein, partial [Homo sapiens]" 100.00 359 100.00 100.00 1.15e-10 GB AAO92299 "cannabinoid receptor 2 [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 GB ACD31539 "testis-dominant CNR2 isoform CB2 [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 PRF 1920360A "peripheral cannabinoid receptor" 100.00 360 100.00 100.00 1.13e-10 REF NP_001832 "cannabinoid receptor 2 [Homo sapiens]" 100.00 360 100.00 100.00 1.13e-10 REF XP_001105018 "PREDICTED: cannabinoid receptor 2-like [Macaca mulatta]" 100.00 360 96.97 96.97 5.04e-10 REF XP_001166334 "PREDICTED: cannabinoid receptor 2 [Pan troglodytes]" 100.00 360 100.00 100.00 1.14e-10 REF XP_003271655 "PREDICTED: cannabinoid receptor 2 [Nomascus leucogenys]" 100.00 360 96.97 96.97 2.48e-10 REF XP_004024947 "PREDICTED: cannabinoid receptor 2 [Gorilla gorilla gorilla]" 100.00 360 100.00 100.00 1.14e-10 SP P34972 "RecName: Full=Cannabinoid receptor 2; Short=CB-2; Short=CB2; Short=hCB2; AltName: Full=CX5" 100.00 360 100.00 100.00 1.13e-10 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity . . . . . . 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 $entity '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 $entity 1 mM 'natural abundance' TFE 30 % 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.20 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_1H-1H_NOESY_2 _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 300 . K pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 310 . K pressure 1 . atm 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 internal direct . . . 1.0 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 '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 'cannabinoid receptor-2 helix 6' _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 ASP HA H 4.388 0.020 1 2 1 1 ASP HB2 H 3.135 0.020 2 3 1 1 ASP HB3 H 3.034 0.020 2 4 2 2 VAL H H 8.686 0.020 1 5 2 2 VAL HA H 4.058 0.020 1 6 2 2 VAL HB H 2.217 0.020 1 7 2 2 VAL HG1 H 1.092 0.020 1 8 2 2 VAL HG2 H 1.038 0.020 1 9 3 3 ARG H H 8.102 0.020 1 10 3 3 ARG HA H 4.060 0.020 1 11 3 3 ARG HB2 H 1.923 0.020 2 12 3 3 ARG HB3 H 1.975 0.020 2 13 3 3 ARG HD2 H 3.265 0.020 2 14 3 3 ARG HD3 H 3.224 0.020 2 15 3 3 ARG HE H 7.520 0.020 1 16 3 3 ARG HG2 H 1.670 0.020 2 17 3 3 ARG HG3 H 1.750 0.020 2 18 4 4 LEU H H 7.956 0.020 1 19 4 4 LEU HA H 4.211 0.020 1 20 4 4 LEU HB2 H 1.700 0.020 2 21 4 4 LEU HB3 H 1.806 0.020 2 22 4 4 LEU HD1 H 0.977 0.020 1 23 4 4 LEU HD2 H 0.977 0.020 1 24 5 5 ALA H H 7.815 0.020 1 25 5 5 ALA HA H 4.080 0.020 1 26 5 5 ALA HB H 1.528 0.020 1 27 6 6 LYS H H 8.331 0.020 1 28 6 6 LYS HA H 4.148 0.020 1 29 6 6 LYS HB2 H 1.945 0.020 2 30 6 6 LYS HB3 H 1.969 0.020 2 31 6 6 LYS HD2 H 1.656 0.020 2 32 6 6 LYS HD3 H 1.707 0.020 2 33 6 6 LYS HE2 H 2.970 0.020 1 34 6 6 LYS HE3 H 2.970 0.020 1 35 6 6 LYS HG2 H 1.408 0.020 2 36 6 6 LYS HG3 H 1.273 0.020 2 37 7 7 THR H H 7.897 0.020 1 38 7 7 THR HA H 4.397 0.020 1 39 7 7 THR HB H 4.050 0.020 1 40 7 7 THR HG2 H 1.274 0.020 1 41 8 8 LEU H H 8.449 0.020 1 42 8 8 LEU HB2 H 1.789 0.020 2 43 8 8 LEU HB3 H 1.628 0.020 2 44 8 8 LEU HD1 H 0.890 0.020 1 45 8 8 LEU HD2 H 0.992 0.020 1 46 8 8 LEU HG H 1.527 0.020 1 47 9 9 GLY H H 8.015 0.020 1 48 9 9 GLY HA2 H 3.819 0.020 2 49 9 9 GLY HA3 H 3.874 0.020 2 50 10 10 LEU H H 7.608 0.020 1 51 10 10 LEU HA H 4.306 0.020 1 52 10 10 LEU HB2 H 1.907 0.020 2 53 10 10 LEU HB3 H 1.828 0.020 2 54 10 10 LEU HD1 H 0.877 0.020 1 55 10 10 LEU HD2 H 0.951 0.020 1 56 11 11 VAL H H 7.919 0.020 1 57 11 11 VAL HA H 3.583 0.020 1 58 11 11 VAL HB H 2.241 0.020 1 59 11 11 VAL HG1 H 1.083 0.020 1 60 11 11 VAL HG2 H 0.948 0.020 1 61 12 12 LEU H H 8.284 0.020 1 62 12 12 LEU HA H 4.097 0.020 1 63 12 12 LEU HB2 H 1.822 0.020 2 64 12 12 LEU HB3 H 1.614 0.020 2 65 12 12 LEU HD1 H 0.888 0.020 1 66 12 12 LEU HD2 H 0.964 0.020 1 67 13 13 ALA H H 7.639 0.020 1 68 13 13 ALA HA H 4.094 0.020 1 69 13 13 ALA HB H 1.583 0.020 1 70 14 14 VAL H H 8.068 0.020 1 71 14 14 VAL HA H 3.680 0.020 1 72 14 14 VAL HB H 2.303 0.020 1 73 14 14 VAL HG1 H 1.100 0.020 1 74 14 14 VAL HG2 H 0.957 0.020 1 75 15 15 LEU H H 8.389 0.020 1 76 15 15 LEU HA H 4.111 0.020 1 77 15 15 LEU HB2 H 1.983 0.020 2 78 15 15 LEU HB3 H 1.897 0.020 2 79 15 15 LEU HD1 H 0.875 0.020 1 80 15 15 LEU HD2 H 0.829 0.020 1 81 15 15 LEU HG H 1.482 0.020 1 82 16 16 LEU H H 8.354 0.020 1 83 16 16 LEU HA H 4.210 0.020 1 84 16 16 LEU HB2 H 1.970 0.020 2 85 16 16 LEU HB3 H 1.658 0.020 2 86 16 16 LEU HD1 H 0.888 0.020 1 87 16 16 LEU HD2 H 0.967 0.020 1 88 16 16 LEU HG H 1.400 0.020 1 89 17 17 ILE H H 8.214 0.020 1 90 17 17 ILE HA H 3.908 0.020 1 91 17 17 ILE HB H 2.085 0.020 1 92 17 17 ILE HD1 H 0.879 0.020 1 93 17 17 ILE HG12 H 1.213 0.020 1 94 17 17 ILE HG13 H 1.213 0.020 1 95 17 17 ILE HG2 H 0.978 0.020 1 96 18 18 CYS H H 8.246 0.020 1 97 18 18 CYS HA H 4.289 0.020 1 98 18 18 CYS HB2 H 2.673 0.020 2 99 18 18 CYS HB3 H 3.033 0.020 2 100 19 19 TRP H H 8.284 0.020 1 101 19 19 TRP HA H 4.872 0.020 1 102 19 19 TRP HB2 H 3.309 0.020 2 103 19 19 TRP HB3 H 3.423 0.020 2 104 19 19 TRP HD1 H 7.181 0.020 1 105 19 19 TRP HE1 H 9.324 0.020 1 106 19 19 TRP HE3 H 7.563 0.020 1 107 19 19 TRP HH2 H 7.161 0.020 1 108 19 19 TRP HZ2 H 7.379 0.020 1 109 19 19 TRP HZ3 H 7.074 0.020 1 110 20 20 PHE H H 8.548 0.020 1 111 20 20 PHE HA H 4.513 0.020 1 112 20 20 PHE HB2 H 3.459 0.020 2 113 20 20 PHE HB3 H 3.223 0.020 2 114 20 20 PHE HD1 H 7.216 0.020 1 115 20 20 PHE HD2 H 7.216 0.020 1 116 20 20 PHE HE1 H 7.278 0.020 1 117 20 20 PHE HE2 H 7.278 0.020 1 118 21 21 PRO HA H 4.215 0.020 1 119 21 21 PRO HB2 H 2.140 0.020 2 120 21 21 PRO HB3 H 1.995 0.020 2 121 21 21 PRO HD2 H 3.546 0.020 1 122 21 21 PRO HD3 H 3.546 0.020 1 123 21 21 PRO HG2 H 1.812 0.020 2 124 21 21 PRO HG3 H 1.711 0.020 2 125 22 22 VAL H H 7.204 0.020 1 126 22 22 VAL HA H 3.738 0.020 1 127 22 22 VAL HB H 2.266 0.020 1 128 22 22 VAL HG1 H 1.070 0.020 1 129 22 22 VAL HG2 H 1.008 0.020 1 130 23 23 LEU H H 7.848 0.020 1 131 23 23 LEU HA H 4.023 0.020 1 132 23 23 LEU HB2 H 1.709 0.020 1 133 23 23 LEU HB3 H 1.709 0.020 1 134 23 23 LEU HD1 H 0.908 0.020 1 135 23 23 LEU HD2 H 0.851 0.020 1 136 23 23 LEU HG H 1.492 0.020 1 137 24 24 ALA H H 8.296 0.020 1 138 24 24 ALA HA H 3.964 0.020 1 139 24 24 ALA HB H 1.270 0.020 1 140 25 25 LEU H H 7.768 0.020 1 141 25 25 LEU HA H 4.160 0.020 1 142 25 25 LEU HB2 H 1.920 0.020 2 143 25 25 LEU HB3 H 1.777 0.020 2 144 25 25 LEU HD1 H 0.917 0.020 1 145 25 25 LEU HD2 H 0.917 0.020 1 146 26 26 MET H H 8.440 0.020 1 147 26 26 MET HA H 4.152 0.020 1 148 26 26 MET HB2 H 2.120 0.020 2 149 26 26 MET HB3 H 2.259 0.020 2 150 26 26 MET HG2 H 2.569 0.020 2 151 26 26 MET HG3 H 2.782 0.020 2 152 27 27 ALA H H 8.297 0.020 1 153 27 27 ALA HA H 4.183 0.020 1 154 27 27 ALA HB H 1.408 0.020 1 155 28 28 HIS H H 7.753 0.020 1 156 28 28 HIS HA H 4.716 0.020 1 157 28 28 HIS HB2 H 3.174 0.020 2 158 28 28 HIS HB3 H 3.578 0.020 2 159 28 28 HIS HD2 H 7.431 0.020 1 160 28 28 HIS HE1 H 8.494 0.020 1 161 29 29 SER H H 7.834 0.020 1 162 29 29 SER HA H 4.599 0.020 1 163 29 29 SER HB2 H 4.045 0.020 1 164 29 29 SER HB3 H 4.045 0.020 1 165 30 30 LEU H H 8.548 0.020 1 166 30 30 LEU HA H 3.890 0.020 1 167 30 30 LEU HB2 H 1.994 0.020 2 168 30 30 LEU HB3 H 1.815 0.020 1 169 30 30 LEU HD1 H 0.891 0.020 1 170 30 30 LEU HD2 H 0.980 0.020 1 171 30 30 LEU HG H 1.490 0.020 1 172 31 31 ALA H H 8.494 0.020 1 173 31 31 ALA HA H 3.967 0.020 1 174 31 31 ALA HB H 1.406 0.020 1 175 32 32 THR HG2 H 1.272 0.020 1 stop_ save_