data_25471 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Phosphorylation of CB1Cannabinoid Receptor Fourth Intracellular Loop Pepducins: Effects on Structure and Function ; _BMRB_accession_number 25471 _BMRB_flat_file_name bmr25471.str _Entry_type original _Submission_date 2015-02-06 _Accession_date 2015-02-06 _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 Ganjiwale Anjali . . 2 Eldeeb Khalil . . 3 Chandrashekaran Indu . . 4 Howlett Allyn . . 5 Cowsik Sudha . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 69 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-15 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25470 IL4pSER402 25478 IL4pSER411 stop_ _Original_release_date 2016-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Phosphorylation of CB1Cannabinoid Receptor Fourth Intracellular Loop Pepducins: Effects on Structure and Function ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ganjiwale Anjali . . 2 Eldeeb Khalil . . 3 Chandrashekaran Indu . . 4 Cowsik Sudha . . 5 Howlett Allyn . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name IL4pSER415 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 entity _Molecular_mass 2136.324 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence ; RSKDLRHAFRSMFPXSE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 SER 3 3 LYS 4 4 ASP 5 5 LEU 6 6 ARG 7 7 HIS 8 8 ALA 9 9 PHE 10 10 ARG 11 11 SER 12 12 MET 13 13 PHE 14 14 PRO 15 15 SEP 16 16 SER 17 17 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code SEP _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? 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 _Details $entity 'chemical synthesis' . . . . . 'Custom synthesis of peptide. Purity checked on HPLC' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'IL4pSER415 peptide pH 4.5' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 5 mM 'natural abundance' SDS 72 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _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 'IL4pSER415 peptide 10%D2O 90% H2O in deuterated SDS' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 5 . mM pH 4.5 . pH pressure 1 . atm temperature 310 . K 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 water H 1 protons ppm 4.7 internal direct . . . 1 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' 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 entity _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 ARG HA H 4.22 . 1 2 1 1 ARG HB2 H 2.09 . . 3 1 1 ARG HG2 H 3.27 . . 4 2 2 SER H H 8.76 . 1 5 2 2 SER HA H 4.40 . 1 6 2 2 SER HB2 H 3.91 . . 7 3 3 LYS H H 8.14 . 1 8 3 3 LYS HA H 4.38 . 1 9 3 3 LYS HB2 H 1.85 . . 10 3 3 LYS HG2 H 1.68 . . 11 3 3 LYS HD2 H 1.38 . . 12 3 3 LYS HE2 H 3.01 . . 13 4 4 ASP H H 8.21 . 1 14 4 4 ASP HA H 4.70 . 1 15 4 4 ASP HB2 H 2.93 . . 16 4 4 ASP HB3 H 2.83 . . 17 5 5 LEU H H 8.39 . 1 18 5 5 LEU HA H 4.11 . 1 19 5 5 LEU HB2 H 1.83 . . 20 5 5 LEU HG H 1.63 . 1 21 5 5 LEU HD1 H 0.86 . . 22 6 6 ARG H H 8.05 . 1 23 6 6 ARG HA H 3.96 . 1 24 6 6 ARG HB2 H 1.92 . . 25 6 6 ARG HG2 H 1.88 . . 26 7 7 HIS H H 7.79 . 1 27 7 7 HIS HA H 4.49 . 1 28 7 7 HIS HB2 H 3.30 . . 29 8 8 ALA H H 8.16 . 1 30 8 8 ALA HA H 4.16 . 1 31 8 8 ALA HB H 1.49 . 1 32 9 9 PHE H H 8.30 . 1 33 9 9 PHE HA H 4.31 . 1 34 9 9 PHE HB2 H 3.25 . . 35 9 9 PHE HB3 H 3.19 . . 36 10 10 ARG H H 8.03 . 1 37 10 10 ARG HA H 3.97 . 1 38 10 10 ARG HB2 H 1.96 . . 39 10 10 ARG HG2 H 1.81 . . 40 10 10 ARG HD2 H 3.22 . . 41 11 11 SER H H 7.82 . 1 42 11 11 SER HA H 4.30 . 1 43 11 11 SER HB2 H 3.95 . . 44 12 12 MET H H 7.53 . 1 45 12 12 MET HA H 4.21 . 1 46 12 12 MET HB2 H 2.44 . . 47 12 12 MET HB3 H 2.33 . . 48 12 12 MET HG2 H 1.88 . . 49 12 12 MET HE H 1.72 . 1 50 13 13 PHE H H 7.58 . 1 51 13 13 PHE HA H 4.73 . 1 52 13 13 PHE HB2 H 3.02 . . 53 13 13 PHE HB3 H 2.73 . . 54 14 14 PRO HA H 4.54 . 1 55 14 14 PRO HB2 H 3.65 . . 56 14 14 PRO HB3 H 3.48 . . 57 14 14 PRO HG2 H 2.34 . . 58 14 14 PRO HD2 H 1.99 . . 59 15 15 SEP H H 8.66 . 1 60 15 15 SEP HA H 4.57 . 1 61 15 15 SEP HB2 H 4.21 . . 62 16 16 SER H H 8.07 . 1 63 16 16 SER HA H 4.48 . 1 64 16 16 SER HB2 H 4.01 . . 65 17 17 GLU H H 8.17 . 1 66 17 17 GLU HA H 4.43 . 1 67 17 17 GLU HB2 H 2.47 . . 68 17 17 GLU HB3 H 2.21 . . 69 17 17 GLU HG2 H 2.00 . . stop_ save_