data_17056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17056 _Entry.Title ; Four-alpha-Helix Bundle with Designed Anesthetic Binding Pockets. Part II: Halothane Effects on Structure and Dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-07-13 _Entry.Accession_date 2010-07-13 _Entry.Last_release_date 2010-09-08 _Entry.Original_release_date 2010-09-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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.Entry_ID 1 Tanxing Cui . . . 17056 2 Vasyl Bondarenko . . . 17056 3 Dejian Ma . . . 17056 4 Christian Canlas . . . 17056 5 Nicole Brandon . R. . 17056 6 Jonas Johansson . S. . 17056 7 Yan Xu . . . 17056 8 Pei Tang . . . 17056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 17056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 17056 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 . . 2010-09-08 2010-07-13 original author . 17056 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17056 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18310239 _Citation.Full_citation . _Citation.Title 'Four-alpha-Helix Bundle with Designed Anesthetic Binding Pockets. Part II: Halothane Effects on Structure and Dynamics' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 94 _Citation.Journal_issue 11 _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 4464 _Citation.Page_last 4472 _Citation.Year 2008 _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 Tanxing Cui . . . 17056 1 2 Vasyl Bondarenko . . . 17056 1 3 Dejian Ma . . . 17056 1 4 Christian Canlas . . . 17056 1 5 Nicole Brandon . R. . 17056 1 6 Jonas Johansson . S. . 17056 1 7 Yan Xu . . . 17056 1 8 Pei Tang . . . 17056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17056 _Assembly.ID 1 _Assembly.Name 'Aa2/HLT complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 Aa2 1 $Aa2 A . yes native no no . . . 17056 1 2 HLT 2 $HLT A . yes native no no . . . 17056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Aa2 _Entity.Sf_category entity _Entity.Sf_framecode Aa2 _Entity.Entry_ID 17056 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Aa2 _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 ; MKKLREEAAKLFEEWKKLAE EAAKLLEGGGGGGGGELMKL CEEAAKKAEELFKLAEERLK KL ; _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 HLT _Entity.Nonpolymer_comp_label $chem_comp_HLT _Entity.Number_of_monomers 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15021 . Four-alpha-helix_bundle . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 17056 1 2 no BMRB 15384 . 4HB . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 17056 1 3 no PDB 2I7U . "Structural And Dynamical Analysis Of A Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets" . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 17056 1 4 no PDB 2JST . "Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets Ii: Halothane Effects On Structure And Dynamics" . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 17056 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 . MET . 17056 1 2 . LYS . 17056 1 3 . LYS . 17056 1 4 . LEU . 17056 1 5 . ARG . 17056 1 6 . GLU . 17056 1 7 . GLU . 17056 1 8 . ALA . 17056 1 9 . ALA . 17056 1 10 . LYS . 17056 1 11 . LEU . 17056 1 12 . PHE . 17056 1 13 . GLU . 17056 1 14 . GLU . 17056 1 15 . TRP . 17056 1 16 . LYS . 17056 1 17 . LYS . 17056 1 18 . LEU . 17056 1 19 . ALA . 17056 1 20 . GLU . 17056 1 21 . GLU . 17056 1 22 . ALA . 17056 1 23 . ALA . 17056 1 24 . LYS . 17056 1 25 . LEU . 17056 1 26 . LEU . 17056 1 27 . GLU . 17056 1 28 . GLY . 17056 1 29 . GLY . 17056 1 30 . GLY . 17056 1 31 . GLY . 17056 1 32 . GLY . 17056 1 33 . GLY . 17056 1 34 . GLY . 17056 1 35 . GLY . 17056 1 36 . GLU . 17056 1 37 . LEU . 17056 1 38 . MET . 17056 1 39 . LYS . 17056 1 40 . LEU . 17056 1 41 . CYS . 17056 1 42 . GLU . 17056 1 43 . GLU . 17056 1 44 . ALA . 17056 1 45 . ALA . 17056 1 46 . LYS . 17056 1 47 . LYS . 17056 1 48 . ALA . 17056 1 49 . GLU . 17056 1 50 . GLU . 17056 1 51 . LEU . 17056 1 52 . PHE . 17056 1 53 . LYS . 17056 1 54 . LEU . 17056 1 55 . ALA . 17056 1 56 . GLU . 17056 1 57 . GLU . 17056 1 58 . ARG . 17056 1 59 . LEU . 17056 1 60 . LYS . 17056 1 61 . LYS . 17056 1 62 . LEU . 17056 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 . MET 1 1 17056 1 . LYS 2 2 17056 1 . LYS 3 3 17056 1 . LEU 4 4 17056 1 . ARG 5 5 17056 1 . GLU 6 6 17056 1 . GLU 7 7 17056 1 . ALA 8 8 17056 1 . ALA 9 9 17056 1 . LYS 10 10 17056 1 . LEU 11 11 17056 1 . PHE 12 12 17056 1 . GLU 13 13 17056 1 . GLU 14 14 17056 1 . TRP 15 15 17056 1 . LYS 16 16 17056 1 . LYS 17 17 17056 1 . LEU 18 18 17056 1 . ALA 19 19 17056 1 . GLU 20 20 17056 1 . GLU 21 21 17056 1 . ALA 22 22 17056 1 . ALA 23 23 17056 1 . LYS 24 24 17056 1 . LEU 25 25 17056 1 . LEU 26 26 17056 1 . GLU 27 27 17056 1 . GLY 28 28 17056 1 . GLY 29 29 17056 1 . GLY 30 30 17056 1 . GLY 31 31 17056 1 . GLY 32 32 17056 1 . GLY 33 33 17056 1 . GLY 34 34 17056 1 . GLY 35 35 17056 1 . GLU 36 36 17056 1 . LEU 37 37 17056 1 . MET 38 38 17056 1 . LYS 39 39 17056 1 . LEU 40 40 17056 1 . CYS 41 41 17056 1 . GLU 42 42 17056 1 . GLU 43 43 17056 1 . ALA 44 44 17056 1 . ALA 45 45 17056 1 . LYS 46 46 17056 1 . LYS 47 47 17056 1 . ALA 48 48 17056 1 . GLU 49 49 17056 1 . GLU 50 50 17056 1 . LEU 51 51 17056 1 . PHE 52 52 17056 1 . LYS 53 53 17056 1 . LEU 54 54 17056 1 . ALA 55 55 17056 1 . GLU 56 56 17056 1 . GLU 57 57 17056 1 . ARG 58 58 17056 1 . LEU 59 59 17056 1 . LYS 60 60 17056 1 . LYS 61 61 17056 1 . LEU 62 62 17056 1 stop_ save_ save_HLT _Entity.Sf_category entity _Entity.Sf_framecode HLT _Entity.Entry_ID 17056 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HLT _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 HLT _Entity.Nonpolymer_comp_label $chem_comp_HLT _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . HLT . 17056 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 17056 _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 $Aa2 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17056 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 17056 _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 $Aa2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17056 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HLT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HLT _Chem_comp.Entry_ID 17056 _Chem_comp.ID HLT _Chem_comp.Provenance . _Chem_comp.Name 2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HLT _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HLT _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 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H Br Cl F3' _Chem_comp.Formula_weight 197.382 _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 1E7B _Chem_comp.Processing_site PDBe _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 Tue Jun 9 14:31:49 2009 ; _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 BCQZXOMGPXTTIC-SFOWXEAEBL InChIKey InChI 1.02b 17056 HLT BrC(Cl)C(F)(F)F SMILES ACDLabs 10.04 17056 HLT C(C(F)(F)F)(Cl)Br SMILES 'OpenEye OEToolkits' 1.5.0 17056 HLT [C@@H](C(F)(F)F)(Cl)Br SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17056 HLT FC(F)(F)[C@H](Cl)Br SMILES_CANONICAL CACTVS 3.341 17056 HLT FC(F)(F)[CH](Cl)Br SMILES CACTVS 3.341 17056 HLT InChI=1/C2HBrClF3/c3-1(4)2(5,6)7/h1H/t1-/m0/s1 InChI InChI 1.02b 17056 HLT 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 (2R)-2-bromo-2-chloro-1,1,1-trifluoroethane 'SYSTEMATIC NAME' ACDLabs 10.04 17056 HLT (2R)-2-bromo-2-chloro-1,1,1-trifluoro-ethane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17056 HLT 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 BR . BR . . BR . . N 0 . . . . . . . . . . 2.266 . -22.041 . -5.214 . 0.238 -0.002 1.580 . . 17056 HLT C1 . C1 . . C . . R 0 . . . . . . . . . . 0.503 . -21.416 . -5.343 . -0.346 -0.589 -0.202 . . 17056 HLT C2 . C2 . . C . . N 0 . . . . . . . . . . -0.274 . -21.913 . -4.155 . 0.592 -0.012 -1.263 . . 17056 HLT CL . CL . . CL . . N 0 . . . . . . . . . . -0.224 . -22.075 . -6.781 . -2.025 -0.005 -0.505 . . 17056 HLT F1 . F1 . . F . . N 0 . . . . . . . . . . -0.526 . -23.212 . -4.320 . 0.175 -0.429 -2.532 . . 17056 HLT F2 . F2 . . F . . N 0 . . . . . . . . . . -1.425 . -21.238 . -4.065 . 1.895 -0.464 -1.028 . . 17056 HLT F3 . F3 . . F . . N 0 . . . . . . . . . . 0.448 . -21.735 . -3.043 . 0.566 1.385 -1.200 . . 17056 HLT HC1 . HC1 . . H . . N 0 . . . . . . . . . . 0.496 . -20.301 . -5.377 . -0.326 -1.677 -0.252 . . 17056 HLT 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 F1 C2 . . 1 . 17056 HLT 2 . SING C2 F2 . . 2 . 17056 HLT 3 . SING C2 F3 . . 3 . 17056 HLT 4 . SING C2 C1 . . 4 . 17056 HLT 5 . SING C1 BR . . 5 . 17056 HLT 6 . SING C1 CL . . 6 . 17056 HLT 7 . SING C1 HC1 . . 7 . 17056 HLT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17056 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 ul increments of HLT were added' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 Aa2 'natural abundance' . . 1 $Aa2 . . 500 . . uM . . . . 17056 1 2 DSS 'natural abundance' . . . . . . 0.4 . . % . . . . 17056 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 17056 1 4 HLT 'natural abundance' . . 2 $HLT . . . 0 2.2 mM . . . . 17056 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17056 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17056 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 17056 _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 pH . . pH 17056 1 pressure 1 . atm 17056 1 temperature 308 . K 17056 1 stop_ save_ ############################ # Computer software used # ############################ save_QSiteFinder _Software.Sf_category software _Software.Sf_framecode QSiteFinder _Software.Entry_ID 17056 _Software.ID 1 _Software.Name QSiteFinder _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laurie, A. T., and R. M. Jackson. 2005' . . 17056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'binding site examination' 17056 1 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 17056 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17056 _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 . 600 . . . 17056 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 17056 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17056 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17056 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17056 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17056 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 17056 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $QSiteFinder . . 17056 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 1 1 . 1 1 . 15 TRP . . . . . . . . 'chemical shifts' Kd 2.6 1.7 mM 17056 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 Aa2 1 $Aa2 17056 1 1 1 2 HLT 2 $HLT 17056 1 stop_ save_