data_16504 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Human cannabinoid receptor 1 - helix 7/8 peptide ; _BMRB_accession_number 16504 _BMRB_flat_file_name bmr16504.str _Entry_type new _Submission_date 2009-09-18 _Accession_date 2009-09-18 _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 Makriyannis Alexandros . . 4 Tiburu Elvis . . 5 Tyukhtenko Sergiy . . 6 Janero David . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 214 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2010-01-20 update BMRB 'complete entry citation' 2009-11-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR solution structure of human cannabinoid receptor-1 helix 7/8 peptide: candidate electrostatic interactions and microdomain formation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19766594 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tyukhtenko Sergiy . . 2 Tiburu Elvis K. . 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 390 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 441 _Page_last 446 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human cannabinoid receptor 1 - helix 7/8 peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Human cannabinoid receptor 1' $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 'Human cannabinoid receptor 1' _Molecular_mass 4524.348 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 40 _Mol_residue_sequence ; TVFAFASMLCLLNSTVNPII YALRSKDLRHAFRSMFPSAE ; loop_ _Residue_seq_code _Residue_label 1 THR 2 VAL 3 PHE 4 ALA 5 PHE 6 ALA 7 SER 8 MET 9 LEU 10 CYS 11 LEU 12 LEU 13 ASN 14 SER 15 THR 16 VAL 17 ASN 18 PRO 19 ILE 20 ILE 21 TYR 22 ALA 23 LEU 24 ARG 25 SER 26 LYS 27 ASP 28 LEU 29 ARG 30 HIS 31 ALA 32 PHE 33 ARG 34 SER 35 MET 36 PHE 37 PRO 38 SER 39 ALA 40 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 2KOE "Human Cannabinoid Receptor 1 - Helix 78 PEPTIDE" 100.00 40 100.00 100.00 3.84e-19 EMBL CDQ70034 "unnamed protein product [Oncorhynchus mykiss]" 85.00 468 97.06 97.06 1.16e-11 GB AAY21179 "cannabinoid receptor type-I [Homo sapiens]" 95.00 472 97.37 97.37 2.74e-15 GB EGV93809 "Cannabinoid receptor 1 [Cricetulus griseus]" 95.00 415 97.37 97.37 2.36e-15 REF XP_013999659 "PREDICTED: cannabinoid receptor type 1A-like [Salmo salar]" 85.00 468 97.06 97.06 1.19e-11 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity Human 9606 Eukaryota Metazoa Homo sapiens 'Mutated form of Human Cannabinoid Receptor Helix 7/8' 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' H2O 70 % 'natural abundance' TFE 30 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Auremol _Saveframe_category software _Name Auremol _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.21 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 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 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 'Human cannabinoid receptor 1' _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 THR HA H 4.374 0.020 . 2 1 1 THR HB H 4.081 0.020 . 3 1 1 THR HG2 H 1.378 0.020 . 4 2 2 VAL H H 8.629 0.020 . 5 2 2 VAL HA H 4.148 0.020 . 6 2 2 VAL HB H 2.114 0.020 . 7 2 2 VAL HG1 H 0.991 0.020 . 8 2 2 VAL HG2 H 0.921 0.020 . 9 3 3 PHE H H 7.868 0.020 . 10 3 3 PHE HA H 4.503 0.020 . 11 3 3 PHE HB2 H 3.053 0.020 . 12 3 3 PHE HB3 H 3.125 0.020 . 13 3 3 PHE HD1 H 7.272 0.020 . 14 3 3 PHE HD2 H 7.272 0.020 . 15 4 4 ALA H H 7.937 0.020 . 16 4 4 ALA HA H 4.160 0.020 . 17 4 4 ALA HB H 1.455 0.020 . 18 5 5 PHE H H 7.561 0.020 . 19 5 5 PHE HA H 4.426 0.020 . 20 5 5 PHE HB2 H 3.168 0.020 . 21 5 5 PHE HB3 H 3.168 0.020 . 22 5 5 PHE HD1 H 7.221 0.020 . 23 5 5 PHE HD2 H 7.221 0.020 . 24 6 6 ALA H H 8.210 0.020 . 25 6 6 ALA HA H 4.013 0.020 . 26 6 6 ALA HB H 1.496 0.020 . 27 7 7 SER H H 7.973 0.020 . 28 7 7 SER HA H 4.158 0.020 . 29 7 7 SER HB2 H 3.835 0.020 . 30 7 7 SER HB3 H 3.989 0.020 . 31 8 8 MET H H 7.786 0.020 . 32 8 8 MET HA H 4.276 0.020 . 33 8 8 MET HB2 H 2.085 0.020 . 34 8 8 MET HB3 H 2.190 0.020 . 35 8 8 MET HG2 H 2.557 0.020 . 36 8 8 MET HG3 H 2.628 0.020 . 37 9 9 LEU H H 8.056 0.020 . 38 9 9 LEU HA H 4.015 0.020 . 39 9 9 LEU HB2 H 1.779 0.020 . 40 9 9 LEU HB3 H 1.583 0.020 . 41 9 9 LEU HD1 H 0.822 0.020 . 42 9 9 LEU HD2 H 0.822 0.020 . 43 9 9 LEU HG H 1.522 0.020 . 44 10 10 CYS H H 8.043 0.020 . 45 10 10 CYS HA H 4.004 0.020 . 46 10 10 CYS HB2 H 3.147 0.020 . 47 10 10 CYS HB3 H 2.964 0.020 . 48 11 11 LEU H H 8.044 0.020 . 49 11 11 LEU HA H 4.162 0.020 . 50 11 11 LEU HB2 H 1.858 0.020 . 51 11 11 LEU HB3 H 1.858 0.020 . 52 11 11 LEU HD1 H 0.918 0.020 . 53 11 11 LEU HD2 H 0.918 0.020 . 54 11 11 LEU HG H 1.706 0.020 . 55 12 12 LEU H H 8.618 0.020 . 56 12 12 LEU HA H 4.129 0.020 . 57 12 12 LEU HB2 H 1.838 0.020 . 58 12 12 LEU HB3 H 1.838 0.020 . 59 12 12 LEU HD1 H 0.911 0.020 . 60 12 12 LEU HD2 H 0.911 0.020 . 61 12 12 LEU HG H 1.650 0.020 . 62 13 13 ASN H H 8.246 0.020 . 63 13 13 ASN HA H 4.644 0.020 . 64 13 13 ASN HB2 H 2.888 0.020 . 65 13 13 ASN HB3 H 2.888 0.020 . 66 13 13 ASN HD21 H 7.530 0.020 . 67 13 13 ASN HD22 H 6.501 0.020 . 68 14 14 SER H H 7.990 0.020 . 69 14 14 SER HA H 4.496 0.020 . 70 14 14 SER HB2 H 4.130 0.020 . 71 14 14 SER HB3 H 4.083 0.020 . 72 15 15 THR H H 7.784 0.020 . 73 15 15 THR HA H 4.418 0.020 . 74 15 15 THR HB H 4.335 0.020 . 75 15 15 THR HG2 H 1.296 0.020 . 76 16 16 VAL H H 7.895 0.020 . 77 16 16 VAL HA H 4.136 0.020 . 78 16 16 VAL HB H 2.182 0.020 . 79 16 16 VAL HG1 H 0.948 0.020 . 80 16 16 VAL HG2 H 1.019 0.020 . 81 17 17 ASN H H 7.755 0.020 . 82 17 17 ASN HA H 4.930 0.020 . 83 17 17 ASN HB2 H 2.950 0.020 . 84 17 17 ASN HB3 H 2.950 0.020 . 85 17 17 ASN HD21 H 7.642 0.020 . 86 17 17 ASN HD22 H 6.430 0.020 . 87 18 18 PRO HA H 4.479 0.020 . 88 18 18 PRO HB2 H 2.350 0.020 . 89 18 18 PRO HB3 H 2.350 0.020 . 90 18 18 PRO HD2 H 3.610 0.020 . 91 18 18 PRO HD3 H 3.820 0.020 . 92 18 18 PRO HG2 H 2.007 0.020 . 93 18 18 PRO HG3 H 2.117 0.020 . 94 19 19 ILE H H 7.785 0.020 . 95 19 19 ILE HA H 3.909 0.020 . 96 19 19 ILE HB H 2.085 0.020 . 97 19 19 ILE HD1 H 0.945 0.020 . 98 19 19 ILE HG12 H 1.673 0.020 . 99 19 19 ILE HG13 H 1.673 0.020 . 100 20 20 ILE H H 7.680 0.020 . 101 20 20 ILE HA H 3.812 0.020 . 102 20 20 ILE HB H 2.008 0.020 . 103 20 20 ILE HD1 H 0.957 0.020 . 104 20 20 ILE HG12 H 1.352 0.020 . 105 20 20 ILE HG13 H 1.352 0.020 . 106 21 21 TYR H H 8.159 0.020 . 107 21 21 TYR HA H 4.400 0.020 . 108 21 21 TYR HB2 H 3.134 0.020 . 109 21 21 TYR HB3 H 3.134 0.020 . 110 21 21 TYR HD1 H 7.127 0.020 . 111 21 21 TYR HD2 H 7.127 0.020 . 112 21 21 TYR HE1 H 6.830 0.020 . 113 21 21 TYR HE2 H 6.830 0.020 . 114 22 22 ALA H H 8.204 0.020 . 115 22 22 ALA HA H 3.809 0.020 . 116 22 22 ALA HB H 1.667 0.020 . 117 23 23 LEU H H 8.510 0.020 . 118 23 23 LEU HA H 4.108 0.020 . 119 23 23 LEU HB2 H 1.950 0.020 . 120 23 23 LEU HB3 H 1.667 0.020 . 121 23 23 LEU HD1 H 0.900 0.020 . 122 23 23 LEU HD2 H 0.963 0.020 . 123 23 23 LEU HG H 1.595 0.020 . 124 24 24 ARG H H 8.698 0.020 . 125 24 24 ARG HA H 4.098 0.020 . 126 24 24 ARG HB2 H 1.927 0.020 . 127 24 24 ARG HB3 H 1.927 0.020 . 128 24 24 ARG HD2 H 3.118 0.020 . 129 24 24 ARG HD3 H 3.118 0.020 . 130 24 24 ARG HG2 H 1.686 0.020 . 131 24 24 ARG HG3 H 1.686 0.020 . 132 25 25 SER H H 8.136 0.020 . 133 25 25 SER HA H 4.148 0.020 . 134 25 25 SER HB2 H 3.794 0.020 . 135 25 25 SER HB3 H 3.976 0.020 . 136 26 26 LYS H H 7.916 0.020 . 137 26 26 LYS HA H 4.099 0.020 . 138 26 26 LYS HB2 H 2.014 0.020 . 139 26 26 LYS HB3 H 2.014 0.020 . 140 26 26 LYS HD2 H 1.642 0.020 . 141 26 26 LYS HD3 H 1.728 0.020 . 142 26 26 LYS HE2 H 2.944 0.020 . 143 26 26 LYS HE3 H 2.944 0.020 . 144 26 26 LYS HG2 H 1.485 0.020 . 145 26 26 LYS HG3 H 1.342 0.020 . 146 27 27 ASP H H 8.263 0.020 . 147 27 27 ASP HA H 4.560 0.020 . 148 27 27 ASP HB2 H 2.954 0.020 . 149 27 27 ASP HB3 H 3.058 0.020 . 150 28 28 LEU H H 8.328 0.020 . 151 28 28 LEU HA H 4.191 0.020 . 152 28 28 LEU HB2 H 1.825 0.020 . 153 28 28 LEU HB3 H 1.655 0.020 . 154 28 28 LEU HD1 H 0.919 0.020 . 155 28 28 LEU HD2 H 0.919 0.020 . 156 28 28 LEU HG H 1.505 0.020 . 157 29 29 ARG H H 8.122 0.020 . 158 29 29 ARG HA H 4.124 0.020 . 159 29 29 ARG HB2 H 1.927 0.020 . 160 29 29 ARG HB3 H 1.978 0.020 . 161 29 29 ARG HD2 H 3.373 0.020 . 162 29 29 ARG HD3 H 3.413 0.020 . 163 29 29 ARG HG2 H 1.661 0.020 . 164 29 29 ARG HG3 H 1.661 0.020 . 165 30 30 HIS H H 8.150 0.020 . 166 30 30 HIS HA H 4.458 0.020 . 167 30 30 HIS HB2 H 3.389 0.020 . 168 30 30 HIS HB3 H 3.440 0.020 . 169 30 30 HIS HD2 H 7.359 0.020 . 170 31 31 ALA H H 8.277 0.020 . 171 31 31 ALA HA H 4.142 0.020 . 172 31 31 ALA HB H 1.503 0.020 . 173 32 32 PHE H H 8.417 0.020 . 174 32 32 PHE HA H 4.489 0.020 . 175 32 32 PHE HB2 H 3.221 0.020 . 176 32 32 PHE HB3 H 3.269 0.020 . 177 32 32 PHE HD1 H 7.288 0.020 . 178 32 32 PHE HD2 H 7.288 0.020 . 179 33 33 ARG H H 8.077 0.020 . 180 33 33 ARG HA H 4.219 0.020 . 181 33 33 ARG HB2 H 1.971 0.020 . 182 33 33 ARG HB3 H 1.971 0.020 . 183 33 33 ARG HG2 H 1.832 0.020 . 184 33 33 ARG HG3 H 1.779 0.020 . 185 34 34 SER H H 7.893 0.020 . 186 34 34 SER HA H 4.384 0.020 . 187 34 34 SER HB2 H 3.879 0.020 . 188 34 34 SER HB3 H 3.981 0.020 . 189 35 35 MET H H 7.799 0.020 . 190 35 35 MET HA H 4.309 0.020 . 191 35 35 MET HB2 H 1.886 0.020 . 192 35 35 MET HB3 H 1.781 0.020 . 193 35 35 MET HG2 H 2.364 0.020 . 194 35 35 MET HG3 H 2.472 0.020 . 195 36 36 PHE H H 7.743 0.020 . 196 36 36 PHE HA H 4.927 0.020 . 197 36 36 PHE HB2 H 2.873 0.020 . 198 36 36 PHE HB3 H 3.117 0.020 . 199 36 36 PHE HD1 H 7.221 0.020 . 200 36 36 PHE HD2 H 7.221 0.020 . 201 37 37 PRO HA H 4.517 0.020 . 202 37 37 PRO HB2 H 2.343 0.020 . 203 37 37 PRO HB3 H 2.343 0.020 . 204 37 37 PRO HD2 H 3.580 0.020 . 205 37 37 PRO HD3 H 3.717 0.020 . 206 37 37 PRO HG2 H 2.038 0.020 . 207 37 37 PRO HG3 H 2.038 0.020 . 208 38 38 SER H H 8.097 0.020 . 209 38 38 SER HA H 4.531 0.020 . 210 38 38 SER HB2 H 3.914 0.020 . 211 38 38 SER HB3 H 3.982 0.020 . 212 39 39 ALA H H 8.217 0.020 . 213 39 39 ALA HA H 4.265 0.020 . 214 39 39 ALA HB H 1.367 0.020 . stop_ save_