data_7168 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Membrane interactions of dynorphins ; _BMRB_accession_number 7168 _BMRB_flat_file_name bmr7168.str _Entry_type original _Submission_date 2006-06-15 _Accession_date 2006-06-15 _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 Lind Jesper . . 2 Graslund Astrid . . 3 Maler Lena . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 199 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-01-09 original author . stop_ _Original_release_date 2007-01-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Membrane Interactions of Dynorphins(,).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17176116 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lind Jesper . . 2 Graslund A. . . 3 Maler L. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 45 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 15931 _Page_last 15940 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Dynorphin A in Bicelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Dynorphin A in Bicelles' $Dynorphin_A stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Dynorphin_A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DynA _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 17 _Mol_residue_sequence YGGFLRRIRPKLKWDNQ loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 GLY 3 3 GLY 4 4 PHE 5 5 LEU 6 6 ARG 7 7 ARG 8 8 ILE 9 9 ARG 10 10 PRO 11 11 LYS 12 12 LEU 13 13 LYS 14 14 TRP 15 15 ASP 16 16 ASN 17 17 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 BAE21743 "unnamed protein product [Mus musculus]" 100.00 248 100.00 100.00 5.01e-03 DBJ BAF82307 "unnamed protein product [Homo sapiens]" 100.00 254 100.00 100.00 4.63e-03 DBJ BAG58429 "unnamed protein product [Homo sapiens]" 100.00 109 100.00 100.00 4.63e-03 DBJ BAH14447 "unnamed protein product [Homo sapiens]" 100.00 109 100.00 100.00 4.63e-03 DBJ BAI47585 "prodynorphin [Capra hircus]" 100.00 200 100.00 100.00 1.14e-02 EMBL CAA24650 "unnamed protein product [Sus scrofa]" 100.00 256 100.00 100.00 3.33e-03 GB AAA41117 "prodynorphin precursor [Rattus norvegicus]" 100.00 248 100.00 100.00 4.86e-03 GB AAA41118 "prodynorphin [Rattus norvegicus]" 100.00 204 100.00 100.00 1.02e-02 GB AAA58456 "preproenkephalin [Homo sapiens]" 100.00 211 100.00 100.00 1.01e-02 GB AAB29180 "prodynorphin, PD [mice, brain, Peptide Partial, 63 aa]" 100.00 63 100.00 100.00 7.30e-03 GB AAB67606 "preprodynorphin [Mus musculus]" 100.00 248 100.00 100.00 5.37e-03 PIR PC4356 "dynorphin precursor - mouse (fragment)" 100.00 63 100.00 100.00 7.30e-03 PRF 0712247A dynorphin 100.00 17 100.00 100.00 1.13e-02 PRF 0808301A "endorphin dynorphin precursor,beta neo" 100.00 256 100.00 100.00 3.33e-03 PRF 0811243A "dynorphin 24" 100.00 24 100.00 100.00 1.30e-02 PRF 1001200A "enkephalin B,prepro" 100.00 254 100.00 100.00 4.63e-03 REF NP_001004040 "proenkephalin-B preproprotein [Sus scrofa]" 100.00 256 100.00 100.00 3.33e-03 REF NP_001166468 "proenkephalin-B preproprotein [Cavia porcellus]" 100.00 245 100.00 100.00 1.17e-02 REF NP_001177821 "proenkephalin-B preproprotein [Homo sapiens]" 100.00 254 100.00 100.00 4.63e-03 REF NP_001177827 "proenkephalin-B preproprotein [Homo sapiens]" 100.00 254 100.00 100.00 4.63e-03 REF NP_001177828 "proenkephalin-B preproprotein [Homo sapiens]" 100.00 254 100.00 100.00 4.63e-03 SP O35417 "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" 100.00 248 100.00 100.00 5.59e-03 SP P01213 "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" 100.00 254 100.00 100.00 4.63e-03 SP P01214 "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" 100.00 256 100.00 100.00 3.33e-03 SP P06300 "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" 100.00 248 100.00 100.00 4.86e-03 SP Q60478 "RecName: Full=Proenkephalin-B; AltName: Full=Beta-neoendorphin-dynorphin; AltName: Full=Preprodynorphin; Contains: RecName: Ful" 100.00 245 100.00 100.00 1.17e-02 TPG DAA23112 "TPA: proenkephalin-B preproprotein [Bos taurus]" 100.00 258 100.00 100.00 4.02e-03 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Dynorphin_A 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 $Dynorphin_A 'obtained from a vendor' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details ; Size of Bicelles: q = 0.25 neutral bicelles ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dynorphin_A 1 mM . DHPC/DMPC/DMPG 250 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details ; Size of Bicelles: q = 0.25 charged bicelles ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dynorphin_A 1 mM . DHPC/DMPC/DMPG 250 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Dynorphin_A 1 mM . 'Phosphate buffer' 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_TOCSY _Sample_label . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.7 0.2 pH temperature 310 0 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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_citation_label _Correction_value_citation_label DMPC H 1 protons ppm 0 internal direct . . . $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_TOCSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dynorphin A in Bicelles' _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 TYR HD1 H 6.86 0.02 1 2 1 1 TYR HD2 H 6.86 0.02 1 3 1 1 TYR HE1 H 7.17 0.02 1 4 1 1 TYR HE2 H 7.17 0.02 1 5 2 2 GLY H H 8.76 0.02 1 6 2 2 GLY HA2 H 3.94 0.02 2 7 3 3 GLY H H 8.22 0.02 1 8 3 3 GLY HA2 H 3.90 0.02 2 9 3 3 GLY HA3 H 4.01 0.02 2 10 4 4 PHE H H 8.38 0.02 1 11 4 4 PHE HA H 4.46 0.02 1 12 4 4 PHE HB2 H 3.22 0.02 1 13 4 4 PHE HB3 H 3.12 0.02 1 14 4 4 PHE HD1 H 7.45 0.02 1 15 4 4 PHE HD2 H 7.45 0.02 1 16 4 4 PHE HE1 H 7.61 0.02 1 17 4 4 PHE HE2 H 7.61 0.02 1 18 5 5 LEU H H 8.14 0.02 1 19 5 5 LEU HA H 4.05 0.02 1 20 5 5 LEU HB2 H 1.71 0.02 2 21 5 5 LEU HG H 1.52 0.02 2 22 5 5 LEU HD1 H 0.91 0.02 2 23 5 5 LEU HD2 H 0.85 0.02 2 24 6 6 ARG H H 7.87 0.02 1 25 6 6 ARG HA H 4.34 0.02 1 26 6 6 ARG HB2 H 1.90 0.02 1 27 6 6 ARG HB3 H 1.82 0.02 1 28 6 6 ARG HD3 H 3.20 0.02 2 29 7 7 ARG H H 7.86 0.02 1 30 7 7 ARG HA H 4.26 0.02 1 31 7 7 ARG HB2 H 1.82 0.02 2 32 7 7 ARG HD3 H 3.20 0.02 2 33 8 8 ILE H H 7.65 0.02 1 34 8 8 ILE HA H 4.18 0.02 1 35 8 8 ILE HB H 1.88 0.02 1 36 8 8 ILE HG12 H 1.49 0.02 1 37 8 8 ILE HG13 H 1.21 0.02 1 38 8 8 ILE HG2 H 0.86 0.02 1 39 9 9 ARG H H 7.95 0.02 1 40 9 9 ARG HA H 4.49 0.02 1 41 9 9 ARG HB2 H 1.90 0.02 1 42 9 9 ARG HB3 H 1.81 0.02 1 43 9 9 ARG HG2 H 1.69 0.02 2 44 9 9 ARG HD2 H 3.20 0.02 2 45 11 11 LYS H H 7.94 0.02 1 46 11 11 LYS HA H 4.30 0.02 1 47 11 11 LYS HB2 H 1.80 0.02 1 48 11 11 LYS HB3 H 1.69 0.02 4 49 11 11 LYS HG2 H 1.37 0.02 2 50 11 11 LYS HD2 H 1.65 0.02 4 51 11 11 LYS HE2 H 3.21 0.02 2 52 11 11 LYS HZ H 7.30 0.02 1 53 12 12 LEU H H 8.12 0.02 1 54 12 12 LEU HA H 4.29 0.02 1 55 12 12 LEU HB2 H 1.78 0.02 2 56 12 12 LEU HB3 H 1.68 0.02 2 57 12 12 LEU HG H 1.40 0.02 4 58 12 12 LEU HD1 H 0.86 0.02 2 59 12 12 LEU HD2 H 0.82 0.02 2 60 13 13 LYS H H 7.86 0.02 1 61 13 13 LYS HA H 4.15 0.02 1 62 13 13 LYS HB2 H 1.86 0.02 1 63 13 13 LYS HB3 H 1.78 0.02 1 64 13 13 LYS HG2 H 1.33 0.02 2 65 13 13 LYS HG3 H 1.45 0.02 2 66 13 13 LYS HD2 H 1.68 0.02 2 67 13 13 LYS HE2 H 3.21 0.02 2 68 13 13 LYS HZ H 7.39 0.02 1 69 14 14 TRP H H 8.09 0.02 1 70 14 14 TRP HA H 4.37 0.02 1 71 14 14 TRP HB2 H 3.33 0.02 1 72 14 14 TRP HB3 H 3.18 0.02 1 73 14 14 TRP HD1 H 7.23 0.02 4 74 14 14 TRP HE1 H 10.26 0.02 1 75 14 14 TRP HZ2 H 7.35 0.02 4 76 14 14 TRP HZ3 H 7.10 0.02 4 77 14 14 TRP HH2 H 7.29 0.02 4 78 15 15 ASP H H 8.15 0.02 1 79 15 15 ASP HA H 4.62 0.02 1 80 15 15 ASP HB2 H 2.66 0.02 1 81 15 15 ASP HB3 H 2.77 0.02 1 82 16 16 ASN H H 8.28 0.02 1 83 16 16 ASN HA H 4.70 0.02 1 84 16 16 ASN HB2 H 2.83 0.02 1 85 16 16 ASN HB3 H 2.70 0.02 1 86 17 17 GLN H H 7.86 0.02 1 87 17 17 GLN HA H 4.15 0.02 1 88 17 17 GLN HB2 H 2.11 0.02 1 89 17 17 GLN HB3 H 1.94 0.02 1 90 17 17 GLN HG2 H 2.29 0.02 2 stop_ save_ save_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_TOCSY stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dynorphin A in Bicelles' _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 GLY H H 8.44 0.02 1 2 2 2 GLY HA2 H 3.91 0.02 2 3 2 2 GLY HA3 H 4.03 0.02 2 4 3 3 GLY H H 8.27 0.02 1 5 3 3 GLY HA2 H 3.92 0.02 2 6 3 3 GLY HA3 H 4.01 0.02 2 7 4 4 PHE H H 8.42 0.02 1 8 4 4 PHE HA H 4.43 0.02 1 9 5 5 LEU H H 8.19 0.02 1 10 5 5 LEU HA H 4.01 0.02 1 11 6 6 ARG H H 7.84 0.02 1 12 6 6 ARG HA H 4.33 0.02 1 13 7 7 ARG H H 7.82 0.02 1 14 7 7 ARG HA H 4.25 0.02 1 15 8 8 ILE H H 7.6 0.02 1 16 8 8 ILE HA H 4.17 0.02 1 17 9 9 ARG H H 7.91 0.02 1 18 9 9 ARG HA H 4.45 0.02 1 19 11 11 LYS H H 7.9 0.02 1 20 11 11 LYS HA H 4.32 0.02 1 21 12 12 LEU H H 8.08 0.02 1 22 12 12 LEU HA H 4.32 0.02 1 23 13 13 LYS H H 7.82 0.02 1 24 13 13 LYS HA H 4.13 0.02 1 25 14 14 TRP H H 8.11 0.02 1 26 14 14 TRP HA H 4.73 0.02 1 27 15 15 ASP H H 8.17 0.02 1 28 15 15 ASP HA H 4.63 0.02 1 29 16 16 ASN H H 8.27 0.02 1 30 16 16 ASN HA H 4.67 0.02 1 31 17 17 GLN H H 7.87 0.02 1 32 17 17 GLN HA H 4.15 0.02 1 stop_ save_ save_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 2D_TOCSY stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Dynorphin A in Bicelles' _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 3 3 GLY H H 7.94 0.02 1 2 3 3 GLY HA2 H 3.87 0.02 . 3 4 4 PHE H H 8.05 0.02 . 4 4 4 PHE HA H 4.60 0.02 . 5 4 4 PHE HB2 H 3.11 0.02 . 6 4 4 PHE HB3 H 3.02 0.02 . 7 5 5 LEU H H 8.15 0.02 . 8 5 5 LEU HA H 4.27 0.02 . 9 5 5 LEU HB2 H 1.53 0.02 . 10 5 5 LEU HB3 H 1.43 0.02 . 11 5 5 LEU HD1 H 0.90 0.02 . 12 5 5 LEU HD2 H 0.84 0.02 . 13 6 6 ARG H H 8.25 0.02 . 14 6 6 ARG HA H 4.33 0.02 . 15 6 6 ARG HB2 H 1.80 0.02 . 16 6 6 ARG HB3 H 1.74 0.02 . 17 6 6 ARG HG2 H 1.62 0.02 . 18 6 6 ARG HG3 H 1.56 0.02 . 19 6 6 ARG HD3 H 3.16 0.02 . 20 7 7 ARG H H 7.86 0.02 . 21 7 7 ARG HA H 4.35 0.02 . 22 7 7 ARG HB2 H 1.53 0.02 . 23 8 8 ILE H H 8.15 0.02 . 24 8 8 ILE HA H 4.16 0.02 . 25 8 8 ILE HB H 1.81 0.02 . 26 8 8 ILE HG12 H 1.16 0.02 . 27 8 8 ILE HG13 H 0.90 0.02 . 28 8 8 ILE HG2 H 1.17 0.02 . 29 8 8 ILE HD1 H 0.84 0.02 . 30 9 9 ARG H H 8.35 0.02 . 31 9 9 ARG HA H 4.62 0.02 . 32 9 9 ARG HB2 H 1.82 0.02 . 33 9 9 ARG HB3 H 1.73 0.02 . 34 9 9 ARG HG2 H 1.63 0.02 . 35 9 9 ARG HD2 H 3.17 0.02 . 36 10 10 PRO HA H 4.39 0.02 . 37 10 10 PRO HB2 H 1.99 0.02 . 38 10 10 PRO HD2 H 3.80 0.02 . 39 10 10 PRO HD3 H 3.62 0.02 . 40 11 11 LYS H H 8.29 0.02 . 41 11 11 LYS HA H 4.23 0.02 . 42 11 11 LYS HB2 H 1.71 0.02 . 43 11 11 LYS HB3 H 1.65 0.02 . 44 11 11 LYS HG2 H 1.43 0.02 . 45 11 11 LYS HG3 H 1.37 0.02 . 46 11 11 LYS HD2 H 1.77 0.02 . 47 12 12 LEU H H 8.18 0.02 . 48 12 12 LEU HA H 4.30 0.02 . 49 12 12 LEU HB2 H 1.55 0.02 . 50 12 12 LEU HB3 H 1.38 0.02 . 51 12 12 LEU HD1 H 0.90 0.02 . 52 12 12 LEU HD2 H 0.83 0.02 . 53 13 13 LYS H H 8.09 0.02 . 54 13 13 LYS HA H 4.20 0.02 . 55 13 13 LYS HB2 H 1.65 0.02 . 56 13 13 LYS HG2 H 1.29 0.02 . 57 13 13 LYS HG3 H 1.22 0.02 . 58 13 13 LYS HD2 H 1.65 0.02 . 59 13 13 LYS HD3 H 1.48 0.02 . 60 13 13 LYS HE2 H 2.91 0.02 . 61 14 14 TRP H H 7.96 0.02 . 62 14 14 TRP HA H 4.67 0.02 . 63 14 14 TRP HB2 H 3.34 0.02 . 64 14 14 TRP HB3 H 3.24 0.02 . 65 15 15 ASP H H 8.06 0.02 . 66 15 15 ASP HA H 4.57 0.02 . 67 15 15 ASP HB2 H 2.54 0.02 . 68 16 16 ASN H H 8.15 0.02 . 69 16 16 ASN HA H 4.62 0.02 . 70 16 16 ASN HB2 H 2.80 0.02 . 71 16 16 ASN HB3 H 2.71 0.02 . 72 17 17 GLN H H 7.86 0.02 . 73 17 17 GLN HA H 4.21 0.02 . 74 17 17 GLN HB2 H 2.08 0.02 . 75 17 17 GLN HB3 H 1.92 0.02 . 76 17 17 GLN HG2 H 2.26 0.02 . 77 17 17 GLN HG3 H 2.13 0.02 . stop_ save_