data_5915 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Methionine-Enkephalin in fast tumbling DMPC/DHPC bicelles ; _BMRB_accession_number 5915 _BMRB_flat_file_name bmr5915.str _Entry_type original _Submission_date 2003-08-20 _Accession_date 2003-08-20 _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 Marcotte I. . . 2 Separovic F. . . 3 Auger M. . . 4 Gagne S. M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-03-07 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 5914 'methionine-enkephalin in fast tumbling Bic/PG' stop_ _Original_release_date 2004-03-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Multidimensional 1H NMR Investigation of the Conformation of Methionine-enkephalin in Fast-tumbling Bicelles Conformation ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14990485 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Marcotte I. . . 2 Separovic F. . . 3 Auger M. . . 4 Gagne S. M. . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 86 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1587 _Page_last 1600 _Year 2004 _Details . loop_ _Keyword peptide stop_ save_ ################################## # Molecular system description # ################################## save_system_Met-enkephalin _Saveframe_category molecular_system _Mol_system_name 'Met-enkephalin 1' _Abbreviation_common 'Met-enkephalin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'SH2-SH3 adapter protein drk' $Met-enkephalin DMPC $PX4 stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Met-enkephalin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Met-enkephalin 1' _Abbreviation_common 'Met-enkephalin 1' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 5 _Mol_residue_sequence YGGFM loop_ _Residue_seq_code _Residue_label 1 TYR 2 GLY 3 GLY 4 PHE 5 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_PX4 _Saveframe_category ligand _Mol_type non-polymer _Name_common "PX4 (1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE)" _BMRB_code . _PDB_code PX4 _Molecular_mass 678.940 _Mol_charge 1 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 15:14:52 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O1 O1 O . 0 . ? O2 O2 O . 0 . ? P1 P1 P . 0 . ? O3 O3 O . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 1 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? O4 O4 O . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O5 O5 O . 0 . ? C9 C9 C . 0 . ? O6 O6 O . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? O7 O7 O . 0 . ? C23 C23 C . 0 . ? O8 O8 O . 0 . ? C24 C24 C . 0 . ? C25 C25 C . 0 . ? C26 C26 C . 0 . ? C27 C27 C . 0 . ? C28 C28 C . 0 . ? C29 C29 C . 0 . ? C30 C30 C . 0 . ? C31 C31 C . 0 . ? C32 C32 C . 0 . ? C33 C33 C . 0 . ? C34 C34 C . 0 . ? C35 C35 C . 0 . ? C36 C36 C . 0 . ? H1P H1P H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H14 H14 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H24 H24 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H29 H29 H . 0 . ? H30 H30 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H35 H35 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H40 H40 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H43 H43 H . 0 . ? H44 H44 H . 0 . ? H45 H45 H . 0 . ? H46 H46 H . 0 . ? H47 H47 H . 0 . ? H48 H48 H . 0 . ? H49 H49 H . 0 . ? H50 H50 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H53 H53 H . 0 . ? H54 H54 H . 0 . ? H55 H55 H . 0 . ? H56 H56 H . 0 . ? H57 H57 H . 0 . ? H58 H58 H . 0 . ? H59 H59 H . 0 . ? H60 H60 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H63 H63 H . 0 . ? H64 H64 H . 0 . ? H65 H65 H . 0 . ? H66 H66 H . 0 . ? H67 H67 H . 0 . ? H68 H68 H . 0 . ? H69 H69 H . 0 . ? H70 H70 H . 0 . ? H71 H71 H . 0 . ? H72 H72 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 O1 P1 ? ? SING O1 H1P ? ? DOUB O2 P1 ? ? SING P1 O3 ? ? SING P1 O4 ? ? SING O3 C1 ? ? SING C1 C2 ? ? SING C1 H1 ? ? SING C1 H2 ? ? SING C2 N1 ? ? SING C2 H3 ? ? SING C2 H4 ? ? SING N1 C3 ? ? SING N1 C4 ? ? SING N1 C5 ? ? SING C3 H5 ? ? SING C3 H6 ? ? SING C3 H7 ? ? SING C4 H8 ? ? SING C4 H9 ? ? SING C4 H10 ? ? SING C5 H11 ? ? SING C5 H12 ? ? SING C5 H13 ? ? SING O4 C6 ? ? SING C6 C7 ? ? SING C6 H14 ? ? SING C6 H15 ? ? SING C7 C8 ? ? SING C7 O7 ? ? SING C7 H16 ? ? SING C8 O5 ? ? SING C8 H17 ? ? SING C8 H18 ? ? SING O5 C9 ? ? DOUB C9 O6 ? ? SING C9 C10 ? ? SING C10 C11 ? ? SING C10 H19 ? ? SING C10 H20 ? ? SING C11 C12 ? ? SING C11 H21 ? ? SING C11 H22 ? ? SING C12 C13 ? ? SING C12 H23 ? ? SING C12 H24 ? ? SING C13 C14 ? ? SING C13 H25 ? ? SING C13 H26 ? ? SING C14 C15 ? ? SING C14 H27 ? ? SING C14 H28 ? ? SING C15 C16 ? ? SING C15 H29 ? ? SING C15 H30 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H33 ? ? SING C17 H34 ? ? SING C18 C19 ? ? SING C18 H35 ? ? SING C18 H36 ? ? SING C19 C20 ? ? SING C19 H37 ? ? SING C19 H38 ? ? SING C20 C21 ? ? SING C20 H39 ? ? SING C20 H40 ? ? SING C21 C22 ? ? SING C21 H41 ? ? SING C21 H42 ? ? SING C22 H43 ? ? SING C22 H44 ? ? SING C22 H45 ? ? SING O7 C23 ? ? DOUB C23 O8 ? ? SING C23 C24 ? ? SING C24 C25 ? ? SING C24 H46 ? ? SING C24 H47 ? ? SING C25 C26 ? ? SING C25 H48 ? ? SING C25 H49 ? ? SING C26 C27 ? ? SING C26 H50 ? ? SING C26 H51 ? ? SING C27 C28 ? ? SING C27 H52 ? ? SING C27 H53 ? ? SING C28 C29 ? ? SING C28 H54 ? ? SING C28 H55 ? ? SING C29 C30 ? ? SING C29 H56 ? ? SING C29 H57 ? ? SING C30 C31 ? ? SING C30 H58 ? ? SING C30 H59 ? ? SING C31 C32 ? ? SING C31 H60 ? ? SING C31 H61 ? ? SING C32 C33 ? ? SING C32 H62 ? ? SING C32 H63 ? ? SING C33 C34 ? ? SING C33 H64 ? ? SING C33 H65 ? ? SING C34 C35 ? ? SING C34 H66 ? ? SING C34 H67 ? ? SING C35 C36 ? ? SING C35 H68 ? ? SING C35 H69 ? ? SING C36 H70 ? ? SING C36 H71 ? ? SING C36 H72 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Met-enkephalin 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 $Met-enkephalin 'chemically synthesized' . . . . . 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 $Met-enkephalin 5.4 uM . 'Menk DMPC/DHPC 0.5:1 Lipid/peptide: 25:1' 10 '% w/v' . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1C loop_ _Task collection stop_ _Details 'Varian Inc.' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.0 Rev 2001.117.12.48' loop_ _Task processing stop_ _Details 'Frank Delaglio' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details 'Bruce A. Johnson' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement 'structure solution' stop_ _Details 'Axel T. Brunger' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_g-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name g-COSY _Sample_label $sample_1 save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name g-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 9 . mM pH 4.5 . n/a pressure 1 . atm temperature 295 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . $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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'SH2-SH3 adapter protein drk' _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 TYR HA H 4.252 . 1 2 . 1 TYR HB3 H 3.136 . 1 3 . 1 TYR HB2 H 3.136 . 1 4 . 1 TYR HD1 H 7.164 . 3 5 . 1 TYR HE1 H 6.862 . 3 6 . 2 GLY H H 8.705 . 1 7 . 2 GLY HA3 H 3.856 . 2 8 . 2 GLY HA2 H 3.915 . 2 9 . 3 GLY H H 8.006 . 1 10 . 3 GLY HA3 H 3.824 . 2 11 . 3 GLY HA2 H 3.906 . 2 12 . 4 PHE H H 8.075 . 1 13 . 4 PHE HA H 4.652 . 1 14 . 4 PHE HB3 H 3.056 . 2 15 . 4 PHE HB2 H 3.170 . 2 16 . 4 PHE HD1 H 7.298 . 3 17 . 4 PHE HE1 H 7.338 . 3 18 . 4 PHE HZ H 7.253 . 1 19 . 5 MET H H 7.937 . 1 20 . 5 MET HA H 4.263 . 1 21 . 5 MET HB3 H 2.081 . 2 22 . 5 MET HB2 H 1.946 . 2 23 . 5 MET HG3 H 2.393 . 2 24 . 5 MET HG2 H 2.447 . 2 25 . 5 MET HE H 2.072 . 1 stop_ save_