data_5915 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5915 _Entry.Title ; NMR structure of Methionine-Enkephalin in fast tumbling DMPC/DHPC bicelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-20 _Entry.Accession_date 2003-08-20 _Entry.Last_release_date 2004-03-07 _Entry.Original_release_date 2004-03-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 I. Marcotte . . . 5915 2 F. Separovic . . . 5915 3 M. Auger . . . 5915 4 S. Gagne . M. . 5915 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5915 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 27 5915 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-03-07 2003-08-20 original author . 5915 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5914 'methionine-enkephalin in fast tumbling Bic/PG' 5915 PDB 1PLW 'BMRB Entry Tracking System' 5915 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5915 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14990485 _Citation.Full_citation . _Citation.Title ; A Multidimensional 1H NMR Investigation of the Conformation of Methionine-enkephalin in Fast-tumbling Bicelles Conformation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 86 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1587 _Citation.Page_last 1600 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 I. Marcotte . . . 5915 1 2 F. Separovic . . . 5915 1 3 M. Auger . . . 5915 1 4 S. Gagne . M. . 5915 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID peptide 5915 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Met-enkephalin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Met-enkephalin _Assembly.Entry_ID 5915 _Assembly.ID 1 _Assembly.Name 'Met-enkephalin 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5915 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SH2-SH3 adapter protein drk' 1 $Met-enkephalin . . . . . . . . . 5915 1 2 DMPC 2 $PX4 . . . . . . . . . 5915 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PLW . . . . . . 5915 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Met-enkephalin 1' abbreviation 5915 1 'Met-enkephalin 1' system 5915 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Met-enkephalin _Entity.Sf_category entity _Entity.Sf_framecode Met-enkephalin _Entity.Entry_ID 5915 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Met-enkephalin 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code YGGFM _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Met-enkephalin 1' abbreviation 5915 1 'Met-enkephalin 1' common 5915 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 5915 1 2 . GLY . 5915 1 3 . GLY . 5915 1 4 . PHE . 5915 1 5 . MET . 5915 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . TYR 1 1 5915 1 . GLY 2 2 5915 1 . GLY 3 3 5915 1 . PHE 4 4 5915 1 . MET 5 5 5915 1 stop_ save_ save_PX4 _Entity.Sf_category entity _Entity.Sf_framecode PX4 _Entity.Entry_ID 5915 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name PX4 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID PX4 _Entity.Nonpolymer_comp_label $chem_comp_PX4 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PX4 . 5915 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5915 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Met-enkephalin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5915 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5915 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Met-enkephalin . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5915 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PX4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PX4 _Chem_comp.Entry_ID 5915 _Chem_comp.ID PX4 _Chem_comp.Provenance . _Chem_comp.Name 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PX4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2004-07-27 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PX4 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C36 H73 N O8 P' _Chem_comp.Formula_weight 678.940 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1TAO _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.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 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES 'OpenEye OEToolkits' 1.5.0 5915 PX4 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5915 PX4 CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES_CANONICAL CACTVS 3.341 5915 PX4 CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC SMILES CACTVS 3.341 5915 PX4 CITHEXJVPOWHKC-UUWRZZSWSA-O InChIKey InChI 1.03 5915 PX4 InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1 InChI InChI 1.03 5915 PX4 O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC SMILES ACDLabs 10.04 5915 PX4 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5915 PX4 '(4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide' 'SYSTEMATIC NAME' ACDLabs 10.04 5915 PX4 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 . O1 . . O . . N 0 . . . . no no . . . . 12.207 . 28.266 . 11.718 . 1.073 -5.182 0.334 1 . 5915 PX4 O2 . O2 . . O . . N 0 . . . . no no . . . . 11.963 . 29.913 . 9.768 . -0.993 -4.490 -0.940 2 . 5915 PX4 P1 . P1 . . P . . R 0 . . . . no no . . . . 11.818 . 28.555 . 10.326 . 0.287 -3.982 -0.398 3 . 5915 PX4 O3 . O3 . . O . . N 0 . . . . no no . . . . 10.294 . 28.140 . 10.121 . 1.189 -3.406 -1.601 4 . 5915 PX4 C1 . C1 . . C . . N 0 . . . . no no . . . . 9.763 . 27.966 . 8.816 . 1.316 -4.456 -2.562 5 . 5915 PX4 C2 . C2 . . C . . N 0 . . . . no no . . . . 10.043 . 29.184 . 7.887 . 2.166 -3.971 -3.738 6 . 5915 PX4 N1 . N1 . . N . . N 1 . . . . no no . . . . 9.308 . 29.224 . 6.566 . 3.543 -3.735 -3.283 7 . 5915 PX4 C3 . C3 . . C . . N 0 . . . . no no . . . . 8.318 . 28.112 . 6.460 . 4.058 -4.949 -2.634 8 . 5915 PX4 C4 . C4 . . C . . N 0 . . . . no no . . . . 10.311 . 29.072 . 5.469 . 4.389 -3.399 -4.435 9 . 5915 PX4 C5 . C5 . . C . . N 0 . . . . no no . . . . 8.609 . 30.532 . 6.382 . 3.558 -2.623 -2.323 10 . 5915 PX4 O4 . O4 . . O . . N 0 . . . . no no . . . . 12.581 . 27.534 . 9.356 . -0.007 -2.807 0.663 11 . 5915 PX4 C6 . C6 . . C . . N 0 . . . . no no . . . . 12.259 . 26.154 . 9.320 . -0.902 -3.346 1.638 12 . 5915 PX4 C7 . C7 . . C . . R 0 . . . . no no . . . . 12.606 . 25.452 . 7.983 . -1.224 -2.274 2.681 13 . 5915 PX4 C8 . C8 . . C . . N 0 . . . . no no . . . . 12.261 . 26.334 . 6.770 . 0.077 -1.737 3.279 14 . 5915 PX4 O5 . O5 . . O . . N 0 . . . . no no . . . . 13.327 . 27.199 . 6.419 . 0.942 -1.265 2.212 15 . 5915 PX4 C9 . C9 . . C . . N 0 . . . . no no . . . . 14.024 . 28.114 . 5.704 . 2.146 -0.747 2.503 16 . 5915 PX4 O6 . O6 . . O . . N 0 . . . . no no . . . . 14.620 . 27.875 . 6.779 . 2.510 -0.675 3.653 17 . 5915 PX4 C10 . C10 . . C . . N 0 . . . . no no . . . . 14.608 . 29.148 . 4.739 . 3.043 -0.257 1.396 18 . 5915 PX4 C11 . C11 . . C . . N 0 . . . . no no . . . . 16.133 . 29.010 . 4.561 . 4.344 0.280 1.994 19 . 5915 PX4 C12 . C12 . . C . . N 0 . . . . no no . . . . 16.875 . 30.293 . 4.123 . 5.255 0.777 0.870 20 . 5915 PX4 C13 . C13 . . C . . N 0 . . . . no no . . . . 17.556 . 30.246 . 2.739 . 6.557 1.314 1.468 21 . 5915 PX4 C14 . C14 . . C . . N 0 . . . . no no . . . . 17.813 . 31.635 . 2.120 . 7.468 1.812 0.344 22 . 5915 PX4 C15 . C15 . . C . . N 0 . . . . no no . . . . 17.045 . 31.823 . 0.796 . 8.769 2.349 0.942 23 . 5915 PX4 C16 . C16 . . C . . N 0 . . . . no no . . . . 16.415 . 33.220 . 0.625 . 9.680 2.846 -0.182 24 . 5915 PX4 C17 . C17 . . C . . N 0 . . . . no no . . . . 17.344 . 34.378 . 0.192 . 10.982 3.384 0.416 25 . 5915 PX4 C18 . C18 . . C . . N 0 . . . . no no . . . . 18.633 . 34.581 . 1.020 . 11.893 3.881 -0.709 26 . 5915 PX4 C19 . C19 . . C . . N 0 . . . . no no . . . . 18.816 . 36.003 . 1.597 . 13.194 4.418 -0.110 27 . 5915 PX4 C20 . C20 . . C . . N 0 . . . . no no . . . . 20.275 . 36.505 . 1.577 . 14.105 4.916 -1.235 28 . 5915 PX4 C21 . C21 . . C . . N 0 . . . . no no . . . . 20.835 . 36.851 . 2.973 . 15.407 5.453 -0.637 29 . 5915 PX4 C22 . C22 . . C . . N 0 . . . . no no . . . . 22.230 . 36.252 . 3.199 . 16.318 5.950 -1.761 30 . 5915 PX4 O7 . O7 . . O . . N 0 . . . . no no . . . . 13.970 . 25.051 . 7.945 . -1.952 -1.187 2.050 31 . 5915 PX4 C23 . C23 . . C . . N 0 . . . . no no . . . . 14.954 . 24.647 . 7.103 . -3.293 -1.219 1.997 32 . 5915 PX4 O8 . O8 . . O . . N 0 . . . . no no . . . . 15.364 . 25.009 . 8.229 . -3.894 -2.152 2.474 33 . 5915 PX4 C24 . C24 . . C . . N 0 . . . . no no . . . . 15.795 . 23.647 . 6.310 . -4.048 -0.091 1.342 34 . 5915 PX4 C25 . C25 . . C . . N 0 . . . . no no . . . . 15.395 . 23.576 . 4.826 . -5.550 -0.372 1.416 35 . 5915 PX4 C26 . C26 . . C . . N 0 . . . . no no . . . . 15.712 . 22.230 . 4.142 . -6.316 0.773 0.751 36 . 5915 PX4 C27 . C27 . . C . . N 0 . . . . no no . . . . 15.216 . 22.151 . 2.683 . -7.818 0.492 0.825 37 . 5915 PX4 C28 . C28 . . C . . N 0 . . . . no no . . . . 14.087 . 21.126 . 2.447 . -8.585 1.638 0.160 38 . 5915 PX4 C29 . C29 . . C . . N 0 . . . . no no . . . . 12.710 . 21.805 . 2.305 . -10.087 1.357 0.234 39 . 5915 PX4 C30 . C30 . . C . . N 0 . . . . no no . . . . 11.511 . 20.874 . 2.585 . -10.853 2.502 -0.431 40 . 5915 PX4 C31 . C31 . . C . . N 0 . . . . no no . . . . 11.847 . 19.432 . 3.036 . -12.355 2.221 -0.357 41 . 5915 PX4 C32 . C32 . . C . . N 0 . . . . no no . . . . 11.922 . 19.191 . 4.558 . -13.122 3.366 -1.022 42 . 5915 PX4 C33 . C33 . . C . . N 0 . . . . no no . . . . 12.755 . 20.235 . 5.331 . -14.624 3.085 -0.948 43 . 5915 PX4 C34 . C34 . . C . . N 0 . . . . no no . . . . 12.187 . 20.579 . 6.723 . -15.390 4.230 -1.612 44 . 5915 PX4 C35 . C35 . . C . . N 0 . . . . no no . . . . 11.625 . 22.010 . 6.843 . -16.892 3.949 -1.538 45 . 5915 PX4 C36 . C36 . . C . . N 0 . . . . no no . . . . 10.776 . 22.397 . 5.622 . -17.659 5.095 -2.203 46 . 5915 PX4 H1P . H1P . . H . . N 0 . . . . no no . . . . 12.113 . 27.391 . 12.077 . 1.899 -4.810 0.672 47 . 5915 PX4 H1 . H1 . . H . . N 0 . . . . no no . . . . 8.690 . 27.776 . 8.854 . 1.796 -5.317 -2.097 48 . 5915 PX4 H2 . H2 . . H . . N 0 . . . . no no . . . . 10.243 . 27.089 . 8.384 . 0.327 -4.741 -2.921 49 . 5915 PX4 H3 . H3 . . H . . N 0 . . . . no no . . . . 11.118 . 29.209 . 7.697 . 2.167 -4.728 -4.522 50 . 5915 PX4 H4 . H4 . . H . . N 0 . . . . no no . . . . 9.801 . 30.090 . 8.447 . 1.749 -3.043 -4.129 51 . 5915 PX4 H5 . H5 . . H . . N 0 . . . . no no . . . . 7.398 . 28.370 . 6.988 . 4.047 -5.774 -3.346 52 . 5915 PX4 H6 . H6 . . H . . N 0 . . . . no no . . . . 8.721 . 27.195 . 6.895 . 5.080 -4.774 -2.296 53 . 5915 PX4 H7 . H7 . . H . . N 0 . . . . no no . . . . 8.074 . 27.913 . 5.414 . 3.430 -5.198 -1.779 54 . 5915 PX4 H8 . H8 . . H . . N 0 . . . . no no . . . . 9.931 . 29.503 . 4.541 . 5.410 -3.224 -4.097 55 . 5915 PX4 H9 . H9 . . H . . N 0 . . . . no no . . . . 10.528 . 28.016 . 5.295 . 4.378 -4.224 -5.147 56 . 5915 PX4 H10 . H10 . . H . . N 0 . . . . no no . . . . 11.242 . 29.577 . 5.728 . 4.006 -2.499 -4.916 57 . 5915 PX4 H11 . H11 . . H . . N 0 . . . . no no . . . . 8.557 . 31.077 . 7.325 . 3.096 -2.943 -1.389 58 . 5915 PX4 H12 . H12 . . H . . N 0 . . . . no no . . . . 7.590 . 30.373 . 6.023 . 4.587 -2.320 -2.134 59 . 5915 PX4 H13 . H13 . . H . . N 0 . . . . no no . . . . 9.141 . 31.148 . 5.653 . 3.001 -1.781 -2.734 60 . 5915 PX4 H14 . H14 . . H . . N 0 . . . . no no . . . . 12.751 . 25.628 . 10.141 . -0.436 -4.201 2.127 61 . 5915 PX4 H15 . H15 . . H . . N 0 . . . . no no . . . . 11.186 . 26.074 . 9.490 . -1.823 -3.665 1.148 62 . 5915 PX4 H16 . H16 . . H . . N 0 . . . . no no . . . . 11.997 . 24.551 . 7.908 . -1.835 -2.709 3.472 63 . 5915 PX4 H17 . H17 . . H . . N 0 . . . . no no . . . . 11.381 . 26.935 . 7.000 . 0.580 -2.533 3.829 64 . 5915 PX4 H18 . H18 . . H . . N 0 . . . . no no . . . . 12.029 . 25.695 . 5.917 . -0.147 -0.913 3.957 65 . 5915 PX4 H19 . H19 . . H . . N 0 . . . . no no . . . . 14.136 . 28.985 . 3.769 . 2.540 0.538 0.846 66 . 5915 PX4 H20 . H20 . . H . . N 0 . . . . no no . . . . 14.346 . 30.156 . 5.062 . 3.267 -1.081 0.718 67 . 5915 PX4 H21 . H21 . . H . . N 0 . . . . no no . . . . 16.328 . 28.220 . 3.834 . 4.847 -0.516 2.544 68 . 5915 PX4 H22 . H22 . . H . . N 0 . . . . no no . . . . 16.557 . 28.673 . 5.508 . 4.120 1.104 2.671 69 . 5915 PX4 H23 . H23 . . H . . N 0 . . . . no no . . . . 16.171 . 31.124 . 4.118 . 4.752 1.573 0.320 70 . 5915 PX4 H24 . H24 . . H . . N 0 . . . . no no . . . . 17.635 . 30.525 . 4.872 . 5.479 -0.047 0.192 71 . 5915 PX4 H25 . H25 . . H . . N 0 . . . . no no . . . . 16.905 . 29.686 . 2.064 . 7.060 0.519 2.017 72 . 5915 PX4 H26 . H26 . . H . . N 0 . . . . no no . . . . 18.496 . 29.700 . 2.814 . 6.333 2.138 2.145 73 . 5915 PX4 H27 . H27 . . H . . N 0 . . . . no no . . . . 17.505 . 32.409 . 2.827 . 6.965 2.608 -0.206 74 . 5915 PX4 H28 . H28 . . H . . N 0 . . . . no no . . . . 18.879 . 31.746 . 1.933 . 7.692 0.988 -0.334 75 . 5915 PX4 H29 . H29 . . H . . N 0 . . . . no no . . . . 16.241 . 31.086 . 0.757 . 9.272 1.553 1.491 76 . 5915 PX4 H30 . H30 . . H . . N 0 . . . . no no . . . . 17.704 . 31.622 . -0.049 . 8.545 3.173 1.619 77 . 5915 PX4 H31 . H31 . . H . . N 0 . . . . no no . . . . 15.610 . 33.138 . -0.107 . 9.177 3.642 -0.732 78 . 5915 PX4 H32 . H32 . . H . . N 0 . . . . no no . . . . 15.953 . 33.500 . 1.573 . 9.904 2.023 -0.860 79 . 5915 PX4 H33 . H33 . . H . . N 0 . . . . no no . . . . 16.778 . 35.309 . 0.147 . 11.485 2.588 0.965 80 . 5915 PX4 H34 . H34 . . H . . N 0 . . . . no no . . . . 17.651 . 34.159 . -0.834 . 10.758 4.207 1.093 81 . 5915 PX4 H35 . H35 . . H . . N 0 . . . . no no . . . . 18.665 . 33.843 . 1.823 . 11.390 4.677 -1.258 82 . 5915 PX4 H36 . H36 . . H . . N 0 . . . . no no . . . . 19.480 . 34.384 . 0.360 . 12.117 3.057 -1.386 83 . 5915 PX4 H37 . H37 . . H . . N 0 . . . . no no . . . . 18.453 . 36.048 . 2.623 . 13.697 3.622 0.439 84 . 5915 PX4 H38 . H38 . . H . . N 0 . . . . no no . . . . 18.219 . 36.698 . 1.007 . 12.970 5.242 0.567 85 . 5915 PX4 H39 . H39 . . H . . N 0 . . . . no no . . . . 20.909 . 35.750 . 1.106 . 13.602 5.711 -1.784 86 . 5915 PX4 H40 . H40 . . H . . N 0 . . . . no no . . . . 20.310 . 37.403 . 0.958 . 14.329 4.092 -1.912 87 . 5915 PX4 H41 . H41 . . H . . N 0 . . . . no no . . . . 20.166 . 36.464 . 3.743 . 15.910 4.657 -0.087 88 . 5915 PX4 H42 . H42 . . H . . N 0 . . . . no no . . . . 20.898 . 37.933 . 3.080 . 15.183 6.277 0.041 89 . 5915 PX4 H43 . H43 . . H . . N 0 . . . . no no . . . . 22.433 . 35.481 . 2.455 . 17.245 6.333 -1.335 90 . 5915 PX4 H44 . H44 . . H . . N 0 . . . . no no . . . . 22.279 . 35.805 . 4.192 . 16.542 5.126 -2.438 91 . 5915 PX4 H45 . H45 . . H . . N 0 . . . . no no . . . . 22.991 . 37.032 . 3.126 . 15.815 6.746 -2.310 92 . 5915 PX4 H46 . H46 . . H . . N 0 . . . . no no . . . . 16.834 . 23.971 . 6.371 . -3.827 0.843 1.859 93 . 5915 PX4 H47 . H47 . . H . . N 0 . . . . no no . . . . 15.729 . 22.654 . 6.760 . -3.744 -0.009 0.298 94 . 5915 PX4 H48 . H48 . . H . . N 0 . . . . no no . . . . 15.930 . 24.369 . 4.303 . -5.771 -1.306 0.898 95 . 5915 PX4 H49 . H49 . . H . . N 0 . . . . no no . . . . 14.327 . 23.772 . 4.740 . -5.853 -0.454 2.460 96 . 5915 PX4 H50 . H50 . . H . . N 0 . . . . no no . . . . 16.792 . 22.057 . 4.167 . -6.095 1.707 1.268 97 . 5915 PX4 H51 . H51 . . H . . N 0 . . . . no no . . . . 15.231 . 21.424 . 4.697 . -6.013 0.856 -0.293 98 . 5915 PX4 H52 . H52 . . H . . N 0 . . . . no no . . . . 16.062 . 21.909 . 2.035 . -8.039 -0.441 0.308 99 . 5915 PX4 H53 . H53 . . H . . N 0 . . . . no no . . . . 14.852 . 23.141 . 2.397 . -8.121 0.410 1.869 100 . 5915 PX4 H54 . H54 . . H . . N 0 . . . . no no . . . . 14.299 . 20.568 . 1.534 . -8.364 2.571 0.678 101 . 5915 PX4 H55 . H55 . . H . . N 0 . . . . no no . . . . 14.057 . 20.425 . 3.284 . -8.281 1.720 -0.884 102 . 5915 PX4 H56 . H56 . . H . . N 0 . . . . no no . . . . 12.613 . 22.218 . 1.298 . -10.308 0.423 -0.283 103 . 5915 PX4 H57 . H57 . . H . . N 0 . . . . no no . . . . 12.659 . 22.640 . 3.005 . -10.390 1.274 1.278 104 . 5915 PX4 H58 . H58 . . H . . N 0 . . . . no no . . . . 10.890 . 21.334 . 3.358 . -10.632 3.435 0.087 105 . 5915 PX4 H59 . H59 . . H . . N 0 . . . . no no . . . . 10.902 . 20.823 . 1.683 . -10.550 2.584 -1.474 106 . 5915 PX4 H60 . H60 . . H . . N 0 . . . . no no . . . . 12.802 . 19.146 . 2.590 . -12.576 1.287 -0.874 107 . 5915 PX4 H61 . H61 . . H . . N 0 . . . . no no . . . . 11.093 . 18.759 . 2.624 . -12.659 2.138 0.687 108 . 5915 PX4 H62 . H62 . . H . . N 0 . . . . no no . . . . 10.911 . 19.172 . 4.962 . -12.901 4.300 -0.504 109 . 5915 PX4 H63 . H63 . . H . . N 0 . . . . no no . . . . 12.359 . 18.205 . 4.717 . -12.819 3.449 -2.065 110 . 5915 PX4 H64 . H64 . . H . . N 0 . . . . no no . . . . 12.786 . 21.161 . 4.753 . -14.845 2.152 -1.465 111 . 5915 PX4 H65 . H65 . . H . . N 0 . . . . no no . . . . 13.781 . 19.876 . 5.436 . -14.927 3.003 0.096 112 . 5915 PX4 H66 . H66 . . H . . N 0 . . . . no no . . . . 11.383 . 19.872 . 6.939 . -15.169 5.164 -1.095 113 . 5915 PX4 H67 . H67 . . H . . N 0 . . . . no no . . . . 12.968 . 20.431 . 7.471 . -15.087 4.313 -2.656 114 . 5915 PX4 H68 . H68 . . H . . N 0 . . . . no no . . . . 12.450 . 22.717 . 6.934 . -17.113 3.016 -2.056 115 . 5915 PX4 H69 . H69 . . H . . N 0 . . . . no no . . . . 11.002 . 22.087 . 7.735 . -17.196 3.867 -0.495 116 . 5915 PX4 H70 . H70 . . H . . N 0 . . . . no no . . . . 9.958 . 23.052 . 5.925 . -18.729 4.895 -2.150 117 . 5915 PX4 H71 . H71 . . H . . N 0 . . . . no no . . . . 10.354 . 21.498 . 5.171 . -17.438 6.028 -1.686 118 . 5915 PX4 H72 . H72 . . H . . N 0 . . . . no no . . . . 11.395 . 22.906 . 4.882 . -17.356 5.177 -3.247 119 . 5915 PX4 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 P1 no N 1 . 5915 PX4 2 . SING O1 H1P no N 2 . 5915 PX4 3 . DOUB O2 P1 no N 3 . 5915 PX4 4 . SING P1 O3 no N 4 . 5915 PX4 5 . SING P1 O4 no N 5 . 5915 PX4 6 . SING O3 C1 no N 6 . 5915 PX4 7 . SING C1 C2 no N 7 . 5915 PX4 8 . SING C1 H1 no N 8 . 5915 PX4 9 . SING C1 H2 no N 9 . 5915 PX4 10 . SING C2 N1 no N 10 . 5915 PX4 11 . SING C2 H3 no N 11 . 5915 PX4 12 . SING C2 H4 no N 12 . 5915 PX4 13 . SING N1 C3 no N 13 . 5915 PX4 14 . SING N1 C4 no N 14 . 5915 PX4 15 . SING N1 C5 no N 15 . 5915 PX4 16 . SING C3 H5 no N 16 . 5915 PX4 17 . SING C3 H6 no N 17 . 5915 PX4 18 . SING C3 H7 no N 18 . 5915 PX4 19 . SING C4 H8 no N 19 . 5915 PX4 20 . SING C4 H9 no N 20 . 5915 PX4 21 . SING C4 H10 no N 21 . 5915 PX4 22 . SING C5 H11 no N 22 . 5915 PX4 23 . SING C5 H12 no N 23 . 5915 PX4 24 . SING C5 H13 no N 24 . 5915 PX4 25 . SING O4 C6 no N 25 . 5915 PX4 26 . SING C6 C7 no N 26 . 5915 PX4 27 . SING C6 H14 no N 27 . 5915 PX4 28 . SING C6 H15 no N 28 . 5915 PX4 29 . SING C7 C8 no N 29 . 5915 PX4 30 . SING C7 O7 no N 30 . 5915 PX4 31 . SING C7 H16 no N 31 . 5915 PX4 32 . SING C8 O5 no N 32 . 5915 PX4 33 . SING C8 H17 no N 33 . 5915 PX4 34 . SING C8 H18 no N 34 . 5915 PX4 35 . SING O5 C9 no N 35 . 5915 PX4 36 . DOUB C9 O6 no N 36 . 5915 PX4 37 . SING C9 C10 no N 37 . 5915 PX4 38 . SING C10 C11 no N 38 . 5915 PX4 39 . SING C10 H19 no N 39 . 5915 PX4 40 . SING C10 H20 no N 40 . 5915 PX4 41 . SING C11 C12 no N 41 . 5915 PX4 42 . SING C11 H21 no N 42 . 5915 PX4 43 . SING C11 H22 no N 43 . 5915 PX4 44 . SING C12 C13 no N 44 . 5915 PX4 45 . SING C12 H23 no N 45 . 5915 PX4 46 . SING C12 H24 no N 46 . 5915 PX4 47 . SING C13 C14 no N 47 . 5915 PX4 48 . SING C13 H25 no N 48 . 5915 PX4 49 . SING C13 H26 no N 49 . 5915 PX4 50 . SING C14 C15 no N 50 . 5915 PX4 51 . SING C14 H27 no N 51 . 5915 PX4 52 . SING C14 H28 no N 52 . 5915 PX4 53 . SING C15 C16 no N 53 . 5915 PX4 54 . SING C15 H29 no N 54 . 5915 PX4 55 . SING C15 H30 no N 55 . 5915 PX4 56 . SING C16 C17 no N 56 . 5915 PX4 57 . SING C16 H31 no N 57 . 5915 PX4 58 . SING C16 H32 no N 58 . 5915 PX4 59 . SING C17 C18 no N 59 . 5915 PX4 60 . SING C17 H33 no N 60 . 5915 PX4 61 . SING C17 H34 no N 61 . 5915 PX4 62 . SING C18 C19 no N 62 . 5915 PX4 63 . SING C18 H35 no N 63 . 5915 PX4 64 . SING C18 H36 no N 64 . 5915 PX4 65 . SING C19 C20 no N 65 . 5915 PX4 66 . SING C19 H37 no N 66 . 5915 PX4 67 . SING C19 H38 no N 67 . 5915 PX4 68 . SING C20 C21 no N 68 . 5915 PX4 69 . SING C20 H39 no N 69 . 5915 PX4 70 . SING C20 H40 no N 70 . 5915 PX4 71 . SING C21 C22 no N 71 . 5915 PX4 72 . SING C21 H41 no N 72 . 5915 PX4 73 . SING C21 H42 no N 73 . 5915 PX4 74 . SING C22 H43 no N 74 . 5915 PX4 75 . SING C22 H44 no N 75 . 5915 PX4 76 . SING C22 H45 no N 76 . 5915 PX4 77 . SING O7 C23 no N 77 . 5915 PX4 78 . DOUB C23 O8 no N 78 . 5915 PX4 79 . SING C23 C24 no N 79 . 5915 PX4 80 . SING C24 C25 no N 80 . 5915 PX4 81 . SING C24 H46 no N 81 . 5915 PX4 82 . SING C24 H47 no N 82 . 5915 PX4 83 . SING C25 C26 no N 83 . 5915 PX4 84 . SING C25 H48 no N 84 . 5915 PX4 85 . SING C25 H49 no N 85 . 5915 PX4 86 . SING C26 C27 no N 86 . 5915 PX4 87 . SING C26 H50 no N 87 . 5915 PX4 88 . SING C26 H51 no N 88 . 5915 PX4 89 . SING C27 C28 no N 89 . 5915 PX4 90 . SING C27 H52 no N 90 . 5915 PX4 91 . SING C27 H53 no N 91 . 5915 PX4 92 . SING C28 C29 no N 92 . 5915 PX4 93 . SING C28 H54 no N 93 . 5915 PX4 94 . SING C28 H55 no N 94 . 5915 PX4 95 . SING C29 C30 no N 95 . 5915 PX4 96 . SING C29 H56 no N 96 . 5915 PX4 97 . SING C29 H57 no N 97 . 5915 PX4 98 . SING C30 C31 no N 98 . 5915 PX4 99 . SING C30 H58 no N 99 . 5915 PX4 100 . SING C30 H59 no N 100 . 5915 PX4 101 . SING C31 C32 no N 101 . 5915 PX4 102 . SING C31 H60 no N 102 . 5915 PX4 103 . SING C31 H61 no N 103 . 5915 PX4 104 . SING C32 C33 no N 104 . 5915 PX4 105 . SING C32 H62 no N 105 . 5915 PX4 106 . SING C32 H63 no N 106 . 5915 PX4 107 . SING C33 C34 no N 107 . 5915 PX4 108 . SING C33 H64 no N 108 . 5915 PX4 109 . SING C33 H65 no N 109 . 5915 PX4 110 . SING C34 C35 no N 110 . 5915 PX4 111 . SING C34 H66 no N 111 . 5915 PX4 112 . SING C34 H67 no N 112 . 5915 PX4 113 . SING C35 C36 no N 113 . 5915 PX4 114 . SING C35 H68 no N 114 . 5915 PX4 115 . SING C35 H69 no N 115 . 5915 PX4 116 . SING C36 H70 no N 116 . 5915 PX4 117 . SING C36 H71 no N 117 . 5915 PX4 118 . SING C36 H72 no N 118 . 5915 PX4 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5915 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Met-enkephalin 1' . . . 1 $Met-enkephalin . . 5.4 . . uM . . . . 5915 1 2 'Menk DMPC/DHPC 0.5:1 Lipid/peptide: 25:1' . . . . . . . 10 . . '% w/v' . . . . 5915 1 3 H2O . . . . . . . 90 . . % . . . . 5915 1 4 D2O . . . . . . . 10 . . % . . . . 5915 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5915 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 9 . mM 5915 1 pH 4.5 . n/a 5915 1 pressure 1 . atm 5915 1 temperature 295 . K 5915 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5915 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details 'Varian Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5915 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5915 _Software.ID 2 _Software.Name NMRPipe _Software.Version '2.0 Rev 2001.117.12.48' _Software.Details 'Frank Delaglio' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5915 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5915 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details 'Bruce A. Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5915 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5915 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details 'Axel T. Brunger' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5915 4 'structure solution' 5915 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5915 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5915 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 5915 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5915 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5915 1 2 g-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5915 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5915 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5915 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name g-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5915 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 5915 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5915 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5915 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TYR HA H 1 4.252 . . 1 . . . . . . . . 5915 1 2 . 1 1 1 1 TYR HB3 H 1 3.136 . . 1 . . . . . . . . 5915 1 3 . 1 1 1 1 TYR HB2 H 1 3.136 . . 1 . . . . . . . . 5915 1 4 . 1 1 1 1 TYR HD1 H 1 7.164 . . 3 . . . . . . . . 5915 1 5 . 1 1 1 1 TYR HE1 H 1 6.862 . . 3 . . . . . . . . 5915 1 6 . 1 1 2 2 GLY H H 1 8.705 . . 1 . . . . . . . . 5915 1 7 . 1 1 2 2 GLY HA3 H 1 3.856 . . 2 . . . . . . . . 5915 1 8 . 1 1 2 2 GLY HA2 H 1 3.915 . . 2 . . . . . . . . 5915 1 9 . 1 1 3 3 GLY H H 1 8.006 . . 1 . . . . . . . . 5915 1 10 . 1 1 3 3 GLY HA3 H 1 3.824 . . 2 . . . . . . . . 5915 1 11 . 1 1 3 3 GLY HA2 H 1 3.906 . . 2 . . . . . . . . 5915 1 12 . 1 1 4 4 PHE H H 1 8.075 . . 1 . . . . . . . . 5915 1 13 . 1 1 4 4 PHE HA H 1 4.652 . . 1 . . . . . . . . 5915 1 14 . 1 1 4 4 PHE HB3 H 1 3.056 . . 2 . . . . . . . . 5915 1 15 . 1 1 4 4 PHE HB2 H 1 3.170 . . 2 . . . . . . . . 5915 1 16 . 1 1 4 4 PHE HD1 H 1 7.298 . . 3 . . . . . . . . 5915 1 17 . 1 1 4 4 PHE HE1 H 1 7.338 . . 3 . . . . . . . . 5915 1 18 . 1 1 4 4 PHE HZ H 1 7.253 . . 1 . . . . . . . . 5915 1 19 . 1 1 5 5 MET H H 1 7.937 . . 1 . . . . . . . . 5915 1 20 . 1 1 5 5 MET HA H 1 4.263 . . 1 . . . . . . . . 5915 1 21 . 1 1 5 5 MET HB3 H 1 2.081 . . 2 . . . . . . . . 5915 1 22 . 1 1 5 5 MET HB2 H 1 1.946 . . 2 . . . . . . . . 5915 1 23 . 1 1 5 5 MET HG3 H 1 2.393 . . 2 . . . . . . . . 5915 1 24 . 1 1 5 5 MET HG2 H 1 2.447 . . 2 . . . . . . . . 5915 1 25 . 1 1 5 5 MET HE1 H 1 2.072 . . 1 . . . . . . . . 5915 1 26 . 1 1 5 5 MET HE2 H 1 2.072 . . 1 . . . . . . . . 5915 1 27 . 1 1 5 5 MET HE3 H 1 2.072 . . 1 . . . . . . . . 5915 1 stop_ save_