data_25234 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25234 _Entry.Title ; NOE-based model of the influenza A virus M2 (19-49) bound to drug 11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-18 _Entry.Accession_date 2014-09-18 _Entry.Last_release_date 2016-09-22 _Entry.Original_release_date 2016-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.ORCID _Entry_author.Entry_ID 1 Yibing Wu . . . . 25234 2 Jun Wang . . . . 25234 3 William DeGrado . . . . 25234 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25234 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID M2 . 25234 NMR . 25234 'drug design' . 25234 model . 25234 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25234 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 25234 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 2 . . 2016-09-22 2014-09-18 update BMRB 'update entry citation' 25234 1 . . 2014-12-22 2014-09-18 original author 'original release' 25234 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25233 'S31N 19-49' 25234 PDB 2MUW 'BMRB Entry Tracking System' 25234 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25234 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25470189 _Citation.Full_citation . _Citation.Title ; Flipping in the Pore: Discovery of Dual Inhibitors that Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton Channel ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 136 _Citation.Journal_issue 52 _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 17987 _Citation.Page_last 17995 _Citation.Year 2014 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yibing Wu . . . . 25234 1 2 Belgin Canturk . . . . 25234 1 3 Hyunil Jo . . . . 25234 1 4 Chunlong Ma . . . . 25234 1 5 Eleonora Gianti . . . . 25234 1 6 Giacomo Fiorin . . . . 25234 1 7 Lawrence Pinto . H. . . 25234 1 8 Robert Lamb . A. . . 25234 1 9 Michael Klein . L. . . 25234 1 10 Jun Wang . . . . 25234 1 11 William DeGrado . F. . . 25234 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25234 _Assembly.ID 1 _Assembly.Name 'M2 19-49' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity_1_1 1 $entity_1 A . yes native no no . . . 25234 1 2 entity_1_2 1 $entity_1 B . yes native no no . . . 25234 1 3 entity_1_3 1 $entity_1 C . yes native no no . . . 25234 1 4 entity_1_4 1 $entity_1 D . yes native no no . . . 25234 1 5 (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine 2 $entity_3LW E . yes native no no . . . 25234 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25234 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNDSSDPLVVAASIIGILHL ILWILDRLFFK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3470.125 _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 19 SER . 25234 1 2 20 ASN . 25234 1 3 21 ASP . 25234 1 4 22 SER . 25234 1 5 23 SER . 25234 1 6 24 ASP . 25234 1 7 25 PRO . 25234 1 8 26 LEU . 25234 1 9 27 VAL . 25234 1 10 28 VAL . 25234 1 11 29 ALA . 25234 1 12 30 ALA . 25234 1 13 31 SER . 25234 1 14 32 ILE . 25234 1 15 33 ILE . 25234 1 16 34 GLY . 25234 1 17 35 ILE . 25234 1 18 36 LEU . 25234 1 19 37 HIS . 25234 1 20 38 LEU . 25234 1 21 39 ILE . 25234 1 22 40 LEU . 25234 1 23 41 TRP . 25234 1 24 42 ILE . 25234 1 25 43 LEU . 25234 1 26 44 ASP . 25234 1 27 45 ARG . 25234 1 28 46 LEU . 25234 1 29 47 PHE . 25234 1 30 48 PHE . 25234 1 31 49 LYS . 25234 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 . SER 1 1 25234 1 . ASN 2 2 25234 1 . ASP 3 3 25234 1 . SER 4 4 25234 1 . SER 5 5 25234 1 . ASP 6 6 25234 1 . PRO 7 7 25234 1 . LEU 8 8 25234 1 . VAL 9 9 25234 1 . VAL 10 10 25234 1 . ALA 11 11 25234 1 . ALA 12 12 25234 1 . SER 13 13 25234 1 . ILE 14 14 25234 1 . ILE 15 15 25234 1 . GLY 16 16 25234 1 . ILE 17 17 25234 1 . LEU 18 18 25234 1 . HIS 19 19 25234 1 . LEU 20 20 25234 1 . ILE 21 21 25234 1 . LEU 22 22 25234 1 . TRP 23 23 25234 1 . ILE 24 24 25234 1 . LEU 25 25 25234 1 . ASP 26 26 25234 1 . ARG 27 27 25234 1 . LEU 28 28 25234 1 . PHE 29 29 25234 1 . PHE 30 30 25234 1 . LYS 31 31 25234 1 stop_ save_ save_entity_3LW _Entity.Sf_category entity _Entity.Sf_framecode entity_3LW _Entity.Entry_ID 25234 _Entity.ID 2 _Entity.BMRB_code 3LW _Entity.Name (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 3LW _Entity.Nonpolymer_comp_label $chem_comp_3LW _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 330.327 _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 (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine BMRB 25234 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine BMRB 25234 2 3LW 'Three letter code' 25234 2 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 1 3LW $chem_comp_3LW 25234 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 25234 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 382835 organism . 'Influenza A virus WT M2-expressing A/Udorn/72' 'Influenza A' . . Viruses . 'Influenzavirus A' 'Influenza A Virus' . . . . . . . . . . . . . 25234 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 25234 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 25234 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3LW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3LW _Chem_comp.Entry_ID 25234 _Chem_comp.ID 3LW _Chem_comp.Provenance PDB _Chem_comp.Name (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3LW _Chem_comp.PDB_code 3LW _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-09-20 _Chem_comp.Modified_date 2014-09-20 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3LW _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H24BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-14,17H,1-9H2/t10-,11+,12-,13-,14+,15-/m0/s1 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C15 H24 Br N S' _Chem_comp.Formula_weight 330.327 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MUV _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 BBNDGKRPURELSB-HGPDSQILSA-N InChIKey InChI 1.03 25234 3LW BrC4SC(CNC23CC1CC(CC(C1)C2)C3)CC4 SMILES ACDLabs 12.01 25234 3LW Br[C@H]1CC[C@@H](CNC23CC4CC(CC(C4)C2)C3)S1 SMILES_CANONICAL CACTVS 3.385 25234 3LW Br[CH]1CC[CH](CNC23CC4CC(CC(C4)C2)C3)S1 SMILES CACTVS 3.385 25234 3LW C1CC(SC1CNC23CC4CC(C2)CC(C4)C3)Br SMILES 'OpenEye OEToolkits' 1.7.6 25234 3LW C1CC(SC1CNC23CC4CC(C2)CC(C4)C3)Br SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25234 3LW InChI=1S/C15H24BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-14,17H,1-9H2/t10-,11+,12-,13-,14+,15-/m0/s1 InChI InChI 1.03 25234 3LW 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 (3R,5R,7R)-N-{[(2S,5S)-5-bromotetrahydrothiophen-2-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-amine 'SYSTEMATIC NAME' ACDLabs 12.01 25234 3LW N-[(5-bromanylthiolan-2-yl)methyl]adamantan-1-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25234 3LW 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 C71 C71 C71 C71 . C . . N 0 . . . 1 no no . . . . 1.757 . 2.188 . 0.092 . -4.699 -1.022 0.554 1 . 25234 3LW C83 C83 C83 C83 . C . . N 0 . . . 1 no no . . . . 0.966 . 2.123 . 1.401 . -4.593 -0.055 1.735 2 . 25234 3LW C73 C73 C73 C73 . C . . N 0 . . . 1 no no . . . . -0.214 . 3.091 . 1.312 . -3.876 1.221 1.286 3 . 25234 3LW C82 C82 C82 C82 . C . . N 0 . . . 1 no no . . . . -1.128 . 2.698 . 0.144 . -4.669 1.880 0.156 4 . 25234 3LW C72 C72 C72 C72 . C . . N 0 . . . 1 no no . . . . -0.321 . 2.746 . -1.157 . -4.775 0.913 -1.025 5 . 25234 3LW C62 C62 C62 C62 . C . . N 0 . . . 1 no no . . . . 0.196 . 4.173 . -1.393 . -3.372 0.561 -1.523 6 . 25234 3LW C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 1.118 . 4.648 . -0.227 . -2.579 -0.098 -0.393 7 . 25234 3LW C61 C61 C61 C61 . C . . N 0 . . . 1 no no . . . . 2.284 . 3.622 . -0.128 . -3.296 -1.374 0.055 8 . 25234 3LW C63 C63 C63 C63 . C . . N 0 . . . 1 no no . . . . 0.309 . 4.523 . 1.103 . -2.473 0.869 0.788 9 . 25234 3LW N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 1.623 . 6.005 . -0.452 . -1.232 -0.436 -0.872 10 . 25234 3LW C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 0.649 . 7.092 . -0.548 . -0.440 -1.073 0.189 11 . 25234 3LW C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . 1.344 . 8.375 . -0.274 . 0.953 -1.409 -0.346 12 . 25234 3LW S S S S . S . . N 0 . . . 1 no no . . . . 2.562 . 8.478 . 0.548 . 1.848 0.112 -0.866 13 . 25234 3LW C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 2.750 . 9.925 . 0.443 . 3.533 -0.562 -0.595 14 . 25234 3LW BR BR BR BR . BR . . N 0 . . . 0 no no . . . . 4.184 . 10.848 . 1.278 . 4.685 0.795 0.240 15 . 25234 3LW C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 1.806 . 10.510 . -0.302 . 3.336 -1.754 0.354 16 . 25234 3LW C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 0.965 . 9.569 . -0.729 . 1.879 -1.922 0.788 17 . 25234 3LW C81 C81 C81 C81 . C . . N 0 . . . 1 no no . . . . 0.855 . 1.773 . -1.071 . -5.491 -0.362 -0.576 18 . 25234 3LW 1H7 1H7 1H7 H71 . H . . N 0 . . . 0 no no . . . . 2.611 . 1.498 . 0.151 . -5.209 -1.931 0.873 19 . 25234 3LW 5H8 5H8 5H8 H85 . H . . N 0 . . . 0 no no . . . . 0.594 . 1.100 . 1.558 . -5.592 0.196 2.090 20 . 25234 3LW 6H8 6H8 6H8 H86 . H . . N 0 . . . 0 no no . . . . 1.616 . 2.409 . 2.241 . -4.028 -0.525 2.540 21 . 25234 3LW 3H7 3H7 3H7 H73 . H . . N 0 . . . 0 no no . . . . -0.788 . 3.050 . 2.250 . -3.801 1.910 2.128 22 . 25234 3LW 3H8 3H8 3H8 H83 . H . . N 0 . . . 0 no no . . . . -1.512 . 1.680 . 0.303 . -5.668 2.131 0.511 23 . 25234 3LW 4H8 4H8 4H8 H84 . H . . N 0 . . . 0 no no . . . . -1.971 . 3.402 . 0.082 . -4.158 2.789 -0.163 24 . 25234 3LW 2H7 2H7 2H7 H72 . H . . N 0 . . . 0 no no . . . . -0.971 . 2.455 . -1.996 . -5.339 1.383 -1.830 25 . 25234 3LW 3H6 3H6 3H6 H63 . H . . N 0 . . . 0 no no . . . . 0.768 . 4.195 . -2.332 . -3.447 -0.128 -2.364 26 . 25234 3LW 4H6 4H6 4H6 H64 . H . . N 0 . . . 0 no no . . . . -0.663 . 4.856 . -1.470 . -2.861 1.470 -1.843 27 . 25234 3LW 1H6 1H6 1H6 H61 . H . . N 0 . . . 0 no no . . . . 2.933 . 3.898 . 0.716 . -2.731 -1.844 0.860 28 . 25234 3LW 2H6 2H6 2H6 H62 . H . . N 0 . . . 0 no no . . . . 2.865 . 3.650 . -1.061 . -3.371 -2.063 -0.786 29 . 25234 3LW 5H6 5H6 5H6 H65 . H . . N 0 . . . 0 no no . . . . -0.546 . 5.214 . 1.068 . -1.963 1.778 0.468 30 . 25234 3LW 6H6 6H6 6H6 H66 . H . . N 0 . . . 0 no no . . . . 0.963 . 4.791 . 1.946 . -1.909 0.399 1.593 31 . 25234 3LW 1HN2 1HN2 1HN2 HN21 . H . . N 0 . . . 0 no no . . . . 2.238 . 6.223 . 0.306 . -1.276 -1.023 -1.692 32 . 25234 3LW 1H5 1H5 1H5 H51 . H . . N 0 . . . 0 no no . . . . 0.216 . 7.113 . -1.559 . -0.350 -0.391 1.034 33 . 25234 3LW 2H5 2H5 2H5 H52 . H . . N 0 . . . 0 no no . . . . -0.152 . 6.939 . 0.191 . -0.936 -1.988 0.513 34 . 25234 3LW H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 0.725 . 8.520 . 0.624 . 0.894 -2.129 -1.162 35 . 25234 3LW H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 2.132 . 10.071 . 1.341 . 3.964 -0.894 -1.540 36 . 25234 3LW H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 1.260 . 11.249 . 0.303 . 3.661 -2.664 -0.150 37 . 25234 3LW H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 0.963 . 9.555 . -1.829 . 1.699 -1.346 1.696 38 . 25234 3LW 1H8 1H8 1H8 H81 . H . . N 0 . . . 0 no no . . . . 1.427 . 1.801 . -2.010 . -5.567 -1.051 -1.417 39 . 25234 3LW 2H8 2H8 2H8 H82 . H . . N 0 . . . 0 no no . . . . 0.479 . 0.753 . -0.901 . -6.491 -0.112 -0.221 40 . 25234 3LW H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 2.271 . 11.012 . -1.164 . 3.953 -1.605 1.240 41 . 25234 3LW H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -0.048 . 9.793 . -0.363 . 1.673 -2.975 0.980 42 . 25234 3LW 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 C71 C83 no N 1 . 25234 3LW 2 . SING C71 C61 no N 2 . 25234 3LW 3 . SING C71 C81 no N 3 . 25234 3LW 4 . SING C83 C73 no N 4 . 25234 3LW 5 . SING C73 C82 no N 5 . 25234 3LW 6 . SING C73 C63 no N 6 . 25234 3LW 7 . SING C82 C72 no N 7 . 25234 3LW 8 . SING C72 C62 no N 8 . 25234 3LW 9 . SING C72 C81 no N 9 . 25234 3LW 10 . SING C62 C10 no N 10 . 25234 3LW 11 . SING C10 C61 no N 11 . 25234 3LW 12 . SING C10 C63 no N 12 . 25234 3LW 13 . SING C10 N2 no N 13 . 25234 3LW 14 . SING N2 C5 no N 14 . 25234 3LW 15 . SING C5 C12 no N 15 . 25234 3LW 16 . SING C12 S no N 16 . 25234 3LW 17 . SING C12 C3 no N 17 . 25234 3LW 18 . SING S C1 no N 18 . 25234 3LW 19 . SING C1 BR no N 19 . 25234 3LW 20 . SING C1 C2 no N 20 . 25234 3LW 21 . SING C2 C3 no N 21 . 25234 3LW 22 . SING C71 1H7 no N 22 . 25234 3LW 23 . SING C83 5H8 no N 23 . 25234 3LW 24 . SING C83 6H8 no N 24 . 25234 3LW 25 . SING C73 3H7 no N 25 . 25234 3LW 26 . SING C82 3H8 no N 26 . 25234 3LW 27 . SING C82 4H8 no N 27 . 25234 3LW 28 . SING C72 2H7 no N 28 . 25234 3LW 29 . SING C62 3H6 no N 29 . 25234 3LW 30 . SING C62 4H6 no N 30 . 25234 3LW 31 . SING C61 1H6 no N 31 . 25234 3LW 32 . SING C61 2H6 no N 32 . 25234 3LW 33 . SING C63 5H6 no N 33 . 25234 3LW 34 . SING C63 6H6 no N 34 . 25234 3LW 35 . SING N2 1HN2 no N 35 . 25234 3LW 36 . SING C5 1H5 no N 36 . 25234 3LW 37 . SING C5 2H5 no N 37 . 25234 3LW 38 . SING C12 H1 no N 38 . 25234 3LW 39 . SING C1 H4 no N 39 . 25234 3LW 40 . SING C2 H2 no N 40 . 25234 3LW 41 . SING C3 H3 no N 41 . 25234 3LW 42 . SING C81 1H8 no N 42 . 25234 3LW 43 . SING C81 2H8 no N 43 . 25234 3LW 44 . SING C2 H5 no N 44 . 25234 3LW 45 . SING C3 H6 no N 45 . 25234 3LW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25234 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 entity_1 'VASIGH labeling' . . 1 $entity_1 . . 2 . . mM . . . . 25234 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25234 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25234 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25234 _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' 0.1 . M 25234 1 pH 7.5 . pH 25234 1 pressure 1 . atm 25234 1 temperature 313 . K 25234 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25234 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25234 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25234 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25234 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25234 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25234 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25234 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25234 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25234 _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 spectrometer_1 Bruker Avance . 900 . . . 25234 1 2 spectrometer_2 Bruker Avance . 800 . . . 25234 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 25234 _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 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25234 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25234 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25234 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25234 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-13C NOESY' . . . 25234 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 9 9 VAL CA C 13 65.600 0.000 . 1 . . . A 27 VAL CA . 25234 1 2 . 1 1 9 9 VAL CG1 C 13 22.800 0.000 . 1 . . . A 27 VAL CG1 . 25234 1 3 . 1 1 9 9 VAL CG2 C 13 21.500 0.000 . 1 . . . A 27 VAL CG2 . 25234 1 4 . 1 1 12 12 ALA CB C 13 19.100 0.000 . 1 . . . A 30 ALA CB . 25234 1 5 . 1 1 13 13 SER CA C 13 63.800 0.000 . 1 . . . A 31 SER CA . 25234 1 6 . 1 1 15 15 ILE CG2 C 13 18.600 0.000 . 1 . . . A 33 ILE CG2 . 25234 1 7 . 1 1 15 15 ILE CD1 C 13 12.800 0.000 . 1 . . . A 33 ILE CD1 . 25234 1 stop_ save_