data_20089 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20089 _Entry.Title ; Novel Helix-Constrained Nociceptin Derivatives Are Potent Agonists and Antagonists of ERK Phosphorylation and Thermal Analgesia in Mice ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _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 David Fairlie . P. . 20089 2 Gloria Ruiz-Gomez . . . 20089 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' . 20089 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID helix . 20089 nociceptin . 20089 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20089 coupling_constants 1 20089 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 127 20089 'coupling constants' 17 20089 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 . . 2011-07-08 2009-07-03 update BMRB 'update entry citation' 20089 1 . . 2011-06-03 2009-07-03 original author 'orginial release' 20089 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20086 'nociceptin Antagonist' 20089 BMRB 20087 'nociceptin analogue' 20089 BMRB 20088 'nociceptin analogue' 20089 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20089 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21067234 _Citation.Full_citation . _Citation.Title 'Novel Helix-Constrained Nociceptin Derivatives Are Potent Agonists and Antagonists of ERK Phosphorylation and Thermal Analgesia in Mice.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 53 _Citation.Journal_issue 23 _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 8400 _Citation.Page_last 8408 _Citation.Year 2010 _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 Rosemary Harrison . S. . 20089 1 2 Gloria Ruiz-Gomez . . . 20089 1 3 Timothy Hill . A. . 20089 1 4 Shiao Chow . Y. . 20089 1 5 Nicholas Shepherd . E. . 20089 1 6 Rink-Jan Lohman . . . 20089 1 7 Giovanni Abbenante . . . 20089 1 8 Huy Hoang . N. . 20089 1 9 David Fairlie . P. . 20089 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20089 _Assembly.ID 1 _Assembly.Name 'nociceptin analogue' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'nociceptin analogue' 1 $nociceptin_analogue A . yes native no no . . . 20089 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nociceptin_analogue _Entity.Sf_category entity _Entity.Sf_framecode nociceptin_analogue _Entity.Entry_ID 20089 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name nociceptin_analogue _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 FGGXTGKRKSDRKKKNQDX _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2014-05-12 loop_ _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 no BMRB 20087 . nociceptin_analogue . . . . . 94.74 19 100.00 100.00 5.10e-01 . . . . 20089 1 no BMRB 20088 . nociceptin_analogue . . . . . 94.74 19 100.00 100.00 5.10e-01 . . . . 20089 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 . PHE . 20089 1 2 . GLY . 20089 1 3 . GLY . 20089 1 4 . PFF . 20089 1 5 . THR . 20089 1 6 . GLY . 20089 1 7 . LYS . 20089 1 8 . ARG . 20089 1 9 . LYS . 20089 1 10 . SER . 20089 1 11 . ASP . 20089 1 12 . ARG . 20089 1 13 . LYS . 20089 1 14 . LYS . 20089 1 15 . LYS . 20089 1 16 . ASN . 20089 1 17 . GLN . 20089 1 18 . ASP . 20089 1 19 . NH2 . 20089 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 . PHE 1 1 20089 1 . GLY 2 2 20089 1 . GLY 3 3 20089 1 . PFF 4 4 20089 1 . THR 5 5 20089 1 . GLY 6 6 20089 1 . LYS 7 7 20089 1 . ARG 8 8 20089 1 . LYS 9 9 20089 1 . SER 10 10 20089 1 . ASP 11 11 20089 1 . ARG 12 12 20089 1 . LYS 13 13 20089 1 . LYS 14 14 20089 1 . LYS 15 15 20089 1 . ASN 16 16 20089 1 . GLN 17 17 20089 1 . ASP 18 18 20089 1 . NH2 19 19 20089 1 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 20089 _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 $nociceptin_analogue . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo Sapiens . . . . . . . . . . . . . . . . . . . . . 20089 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 20089 _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 $nociceptin_analogue . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20089 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PFF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PFF _Chem_comp.Entry_ID 20089 _Chem_comp.ID PFF _Chem_comp.Provenance . _Chem_comp.Name 4-FLUORO-L-PHENYLALANINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PFF _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 F _Chem_comp.Three_letter_code PFF _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 PHE _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 yes _Chem_comp.Formula 'C9 H10 F N O2' _Chem_comp.Formula_weight 183.180 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 15:44:06 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 c1cc(ccc1CC(C(=O)O)N)F SMILES 'OpenEye OEToolkits' 1.5.0 20089 PFF c1cc(ccc1C[C@@H](C(=O)O)N)F SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20089 PFF Fc1ccc(cc1)CC(C(=O)O)N SMILES ACDLabs 10.04 20089 PFF InChI=1/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1/f/h12H InChI InChI 1.02b 20089 PFF N[C@@H](Cc1ccc(F)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 20089 PFF N[CH](Cc1ccc(F)cc1)C(O)=O SMILES CACTVS 3.341 20089 PFF XWHHYOYVRVGJJY-QAXLLPJCDD InChIKey InChI 1.02b 20089 PFF 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 '(2S)-2-amino-3-(4-fluorophenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20089 PFF 4-fluoro-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 20089 PFF 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 C . C . . C . . N 0 . . . . . . . . . . 48.578 . 29.095 . 1.054 . 1.083 -3.207 0.905 . . 20089 PFF CA . CA . . C . . S 0 . . . . . . . . . . 47.091 . 29.119 . 0.910 . 1.172 -1.709 0.652 . . 20089 PFF CB . CB . . C . . N 0 . . . . . . . . . . 46.628 . 30.322 . 1.695 . 1.484 -0.975 1.962 . . 20089 PFF CD1 . CD1 . . C . . N 0 . . . . . . . . . . 44.257 . 30.753 . 2.015 . 3.369 -2.109 3.149 . . 20089 PFF CD2 . CD2 . . C . . N 0 . . . . . . . . . . 45.270 . 31.304 . -0.071 . 3.820 -0.086 1.907 . . 20089 PFF CE1 . CE1 . . C . . N 0 . . . . . . . . . . 43.027 . 30.643 . 1.380 . 4.715 -2.188 3.510 . . 20089 PFF CE2 . CE2 . . C . . N 0 . . . . . . . . . . 44.037 . 31.227 . -0.706 . 5.166 -0.165 2.268 . . 20089 PFF CG . CG . . C . . N 0 . . . . . . . . . . 45.398 . 31.033 . 1.284 . 2.940 -1.060 2.353 . . 20089 PFF CZ . CZ . . C . . N 0 . . . . . . . . . . 42.906 . 30.905 . 0.023 . 5.613 -1.216 3.069 . . 20089 PFF F . F . . F . . N 0 . . . . . . . . . . 41.702 . 30.837 . -0.574 . 6.904 -1.291 3.415 . . 20089 PFF H . H . . H . . N 0 . . . . . . . . . . 45.440 . 27.989 . 1.351 . -0.102 -1.155 -0.950 . . 20089 PFF H2 . H2 . . H . . N 0 . . . . . . . . . . 46.757 . 27.102 . 0.794 . -0.715 -0.741 0.634 . . 20089 PFF HA . HA . . H . . N 0 . . . . . . . . . . 46.800 . 29.187 . -0.149 . 1.965 -1.558 -0.089 . . 20089 PFF HB2 . HB2 . . H . . N 0 . . . . . . . . . . 46.472 . 29.987 . 2.731 . 1.215 0.087 1.879 . . 20089 PFF HB3 . HB3 . . H . . N 0 . . . . . . . . . . 47.423 . 31.063 . 1.523 . 0.859 -1.368 2.775 . . 20089 PFF HD1 . HD1 . . H . . N 0 . . . . . . . . . . 44.322 . 30.622 . 3.066 . 2.677 -2.871 3.497 . . 20089 PFF HD2 . HD2 . . H . . N 0 . . . . . . . . . . 46.129 . 31.575 . -0.632 . 3.481 0.736 1.283 . . 20089 PFF HE1 . HE1 . . H . . N 0 . . . . . . . . . . 42.171 . 30.356 . 1.938 . 5.063 -3.006 4.134 . . 20089 PFF HE2 . HE2 . . H . . N 0 . . . . . . . . . . 43.963 . 31.415 . -1.748 . 5.865 0.592 1.925 . . 20089 PFF HXT . HXT . . H . . N 0 . . . . . . . . . . 0.945 . -0.015 . 0.091 . 2.188 -4.848 0.901 . . 20089 PFF N . N . . N . . N 0 . . . . . . . . . . 46.465 . 27.890 . 1.389 . -0.040 -1.210 0.053 . . 20089 PFF O . O . . O . . N 0 . . . . . . . . . . 49.223 . 30.130 . 1.065 . 0.040 -3.770 1.222 . . 20089 PFF OXT . OXT . . O . . N 0 . . . . . . . . . . . . . . . . 2.247 -3.882 0.744 . . 20089 PFF 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 N CA . . . . 20089 PFF 2 . SING N H . . . . 20089 PFF 3 . SING N H2 . . . . 20089 PFF 4 . SING CA C . . . . 20089 PFF 5 . SING CA CB . . . . 20089 PFF 6 . SING CA HA . . . . 20089 PFF 7 . DOUB C O . . . . 20089 PFF 8 . SING C OXT . . . . 20089 PFF 9 . SING OXT HXT . . . . 20089 PFF 10 . SING CB CG . . . . 20089 PFF 11 . SING CB HB2 . . . . 20089 PFF 12 . SING CB HB3 . . . . 20089 PFF 13 . DOUB CG CD1 . . . . 20089 PFF 14 . SING CG CD2 . . . . 20089 PFF 15 . SING CD1 CE1 . . . . 20089 PFF 16 . SING CD1 HD1 . . . . 20089 PFF 17 . DOUB CD2 CE2 . . . . 20089 PFF 18 . SING CD2 HD2 . . . . 20089 PFF 19 . DOUB CE1 CZ . . . . 20089 PFF 20 . SING CE1 HE1 . . . . 20089 PFF 21 . SING CE2 CZ . . . . 20089 PFF 22 . SING CE2 HE2 . . . . 20089 PFF 23 . SING CZ F . . . . 20089 PFF stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 20089 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _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 Fri Jun 3 11:00:29 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 20089 NH2 N SMILES ACDLabs 10.04 20089 NH2 [NH2] SMILES CACTVS 3.341 20089 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 20089 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 20089 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20089 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 20089 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 20089 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20089 NH2 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 N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 20089 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 20089 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 20089 NH2 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 N HN1 no N 1 . 20089 NH2 2 . SING N HN2 no N 2 . 20089 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20089 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'nociceptin analogue' 'natural abundance' . . 1 $nociceptin_analogue . . . 2 5 mM . . . . 20089 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20089 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20089 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 20089 _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 4.5 . pH 20089 1 temperature 288 . K 20089 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20089 _Software.ID 1 _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' . . 20089 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20089 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 20089 _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 20089 _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 . . . 20089 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 20089 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20089 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20089 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20089 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 20089 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.00000 . . . . . . . . . 20089 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 20089 _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 'NMR structure has been calculated by using PHE at the fourth position as opposed to PFF due to the absence of this residue in X-PLOR"' _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-1H NOESY' . . . 20089 1 2 '2D 1H-1H TOCSY' . . . 20089 1 3 '2D DQF-COSY' . . . 20089 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 PHE HA H 1 4.21 0.025 . 1 . . . . 1 PHE HA . 20089 1 2 . 1 1 1 1 PHE HB2 H 1 3.11 0.0035 . 2 . . . . 1 PHE HB2 . 20089 1 3 . 1 1 1 1 PHE HB3 H 1 3.14 0.0035 . 2 . . . . 1 PHE HB3 . 20089 1 4 . 1 1 1 1 PHE HD1 H 1 7.21 0.0035 . 1 . . . . 1 PHE HD1 . 20089 1 5 . 1 1 1 1 PHE HD2 H 1 7.21 0.0035 . 1 . . . . 1 PHE HD2 . 20089 1 6 . 1 1 1 1 PHE HE1 H 1 7.31 0.0035 . 1 . . . . 1 PHE HE1 . 20089 1 7 . 1 1 1 1 PHE HE2 H 1 7.31 0.0035 . 1 . . . . 1 PHE HE2 . 20089 1 8 . 1 1 1 1 PHE HZ H 1 7.25 0.0035 . 1 . . . . 1 PHE HZ . 20089 1 9 . 1 1 2 2 GLY H H 1 8.60 0.0035 . 1 . . . . 2 GLY H . 20089 1 10 . 1 1 2 2 GLY HA2 H 1 3.83 0.025 . 1 . . . . 2 GLY HA2 . 20089 1 11 . 1 1 2 2 GLY HA3 H 1 3.83 0.025 . 1 . . . . 2 GLY HA3 . 20089 1 12 . 1 1 3 3 GLY H H 1 7.95 0.0035 . 1 . . . . 3 GLY H . 20089 1 13 . 1 1 3 3 GLY HA2 H 1 3.80 0.025 . 1 . . . . 3 GLY HA2 . 20089 1 14 . 1 1 3 3 GLY HA3 H 1 3.80 0.025 . 1 . . . . 3 GLY HA3 . 20089 1 15 . 1 1 4 4 PFF H H 1 8.33 0.0035 . 1 . . . . 4 PFF H . 20089 1 16 . 1 1 4 4 PFF HA H 1 4.59 0.025 . 1 . . . . 4 PFF HA . 20089 1 17 . 1 1 4 4 PFF HB2 H 1 2.96 0.0035 . 2 . . . . 4 PFF HB2 . 20089 1 18 . 1 1 4 4 PFF HB3 H 1 3.02 0.0035 . 2 . . . . 4 PFF HB3 . 20089 1 19 . 1 1 4 4 PFF HD1 H 1 7.16 0.0035 . 1 . . . . 4 PFF HD1 . 20089 1 20 . 1 1 4 4 PFF HD2 H 1 7.16 0.0035 . 1 . . . . 4 PFF HD2 . 20089 1 21 . 1 1 4 4 PFF HE1 H 1 6.98 0.0035 . 1 . . . . 4 PFF HE1 . 20089 1 22 . 1 1 4 4 PFF HE2 H 1 6.98 0.0035 . 1 . . . . 4 PFF HE2 . 20089 1 23 . 1 1 5 5 THR H H 1 8.19 0.0035 . 1 . . . . 5 THR H . 20089 1 24 . 1 1 5 5 THR HA H 1 4.16 0.025 . 1 . . . . 5 THR HA . 20089 1 25 . 1 1 5 5 THR HB H 1 4.12 0.025 . 1 . . . . 5 THR HB . 20089 1 26 . 1 1 5 5 THR HG21 H 1 1.11 0.0035 . 1 . . . . 5 THR MG . 20089 1 27 . 1 1 5 5 THR HG22 H 1 1.11 0.0035 . 1 . . . . 5 THR MG . 20089 1 28 . 1 1 5 5 THR HG23 H 1 1.11 0.0035 . 1 . . . . 5 THR MG . 20089 1 29 . 1 1 6 6 GLY H H 1 8.12 0.0035 . 1 . . . . 6 GLY H . 20089 1 30 . 1 1 6 6 GLY HA2 H 1 3.83 0.025 . 1 . . . . 6 GLY HA2 . 20089 1 31 . 1 1 6 6 GLY HA3 H 1 3.83 0.025 . 1 . . . . 6 GLY HA3 . 20089 1 32 . 1 1 7 7 LYS H H 1 8.08 0.0035 . 1 . . . . 7 LYS H . 20089 1 33 . 1 1 7 7 LYS HA H 1 4.12 0.025 . 1 . . . . 7 LYS HA . 20089 1 34 . 1 1 7 7 LYS HB2 H 1 1.74 0.025 . 1 . . . . 7 LYS HB2 . 20089 1 35 . 1 1 7 7 LYS HB3 H 1 1.74 0.025 . 1 . . . . 7 LYS HB3 . 20089 1 36 . 1 1 7 7 LYS HD2 H 1 1.39 0.025 . 2 . . . . 7 LYS HD2 . 20089 1 37 . 1 1 7 7 LYS HD3 H 1 1.47 0.025 . 2 . . . . 7 LYS HD3 . 20089 1 38 . 1 1 7 7 LYS HE2 H 1 2.68 0.025 . 2 . . . . 7 LYS HE2 . 20089 1 39 . 1 1 7 7 LYS HE3 H 1 3.45 0.025 . 2 . . . . 7 LYS HE3 . 20089 1 40 . 1 1 7 7 LYS HG2 H 1 1.19 0.025 . 1 . . . . 7 LYS HG2 . 20089 1 41 . 1 1 7 7 LYS HG3 H 1 1.19 0.025 . 1 . . . . 7 LYS HG3 . 20089 1 42 . 1 1 7 7 LYS HZ1 H 1 8.07 0.0035 . 1 . . . . 7 LYS QZ . 20089 1 43 . 1 1 7 7 LYS HZ2 H 1 8.07 0.0035 . 1 . . . . 7 LYS QZ . 20089 1 44 . 1 1 7 7 LYS HZ3 H 1 8.07 0.0035 . 1 . . . . 7 LYS QZ . 20089 1 45 . 1 1 8 8 ARG H H 1 8.40 0.0035 . 1 . . . . 8 ARG H . 20089 1 46 . 1 1 8 8 ARG HA H 1 4.02 0.025 . 1 . . . . 8 ARG HA . 20089 1 47 . 1 1 8 8 ARG HB2 H 1 1.74 0.025 . 1 . . . . 8 ARG HB2 . 20089 1 48 . 1 1 8 8 ARG HB3 H 1 1.74 0.025 . 1 . . . . 8 ARG HB3 . 20089 1 49 . 1 1 8 8 ARG HD2 H 1 3.08 0.025 . 1 . . . . 8 ARG HD2 . 20089 1 50 . 1 1 8 8 ARG HD3 H 1 3.08 0.025 . 1 . . . . 8 ARG HD3 . 20089 1 51 . 1 1 8 8 ARG HE H 1 7.12 0.0035 . 1 . . . . 8 ARG HE . 20089 1 52 . 1 1 8 8 ARG HG2 H 1 1.51 0.025 . 2 . . . . 8 ARG HG2 . 20089 1 53 . 1 1 8 8 ARG HG3 H 1 1.63 0.025 . 2 . . . . 8 ARG HG3 . 20089 1 54 . 1 1 9 9 LYS H H 1 7.76 0.0035 . 1 . . . . 9 LYS H . 20089 1 55 . 1 1 9 9 LYS HA H 1 4.07 0.025 . 1 . . . . 9 LYS HA . 20089 1 56 . 1 1 9 9 LYS HB2 H 1 1.76 0.025 . 1 . . . . 9 LYS HB2 . 20089 1 57 . 1 1 9 9 LYS HB3 H 1 1.76 0.025 . 1 . . . . 9 LYS HB3 . 20089 1 58 . 1 1 9 9 LYS HD2 H 1 1.61 0.025 . 2 . . . . 9 LYS HD2 . 20089 1 59 . 1 1 9 9 LYS HD3 H 1 1.66 0.025 . 2 . . . . 9 LYS HD3 . 20089 1 60 . 1 1 9 9 LYS HE2 H 1 2.89 0.025 . 1 . . . . 9 LYS HE2 . 20089 1 61 . 1 1 9 9 LYS HE3 H 1 2.89 0.025 . 1 . . . . 9 LYS HE3 . 20089 1 62 . 1 1 9 9 LYS HG2 H 1 1.28 0.025 . 2 . . . . 9 LYS HG2 . 20089 1 63 . 1 1 9 9 LYS HG3 H 1 1.34 0.025 . 2 . . . . 9 LYS HG3 . 20089 1 64 . 1 1 10 10 SER H H 1 8.23 0.0035 . 1 . . . . 10 SER H . 20089 1 65 . 1 1 10 10 SER HA H 1 4.12 0.025 . 1 . . . . 10 SER HA . 20089 1 66 . 1 1 10 10 SER HB2 H 1 3.80 0.025 . 1 . . . . 10 SER HB2 . 20089 1 67 . 1 1 10 10 SER HB3 H 1 3.80 0.025 . 1 . . . . 10 SER HB3 . 20089 1 68 . 1 1 11 11 ASP H H 1 8.64 0.0035 . 1 . . . . 11 ASP H . 20089 1 69 . 1 1 11 11 ASP HA H 1 4.65 0.025 . 1 . . . . 11 ASP HA . 20089 1 70 . 1 1 11 11 ASP HB2 H 1 2.62 0.025 . 2 . . . . 11 ASP HB2 . 20089 1 71 . 1 1 11 11 ASP HB3 H 1 2.76 0.025 . 2 . . . . 11 ASP HB3 . 20089 1 72 . 1 1 12 12 ARG H H 1 7.86 0.0035 . 1 . . . . 12 ARG H . 20089 1 73 . 1 1 12 12 ARG HA H 1 4.10 0.025 . 1 . . . . 12 ARG HA . 20089 1 74 . 1 1 12 12 ARG HB2 H 1 1.79 0.025 . 1 . . . . 12 ARG HB2 . 20089 1 75 . 1 1 12 12 ARG HB3 H 1 1.79 0.025 . 1 . . . . 12 ARG HB3 . 20089 1 76 . 1 1 12 12 ARG HD2 H 1 3.09 0.025 . 1 . . . . 12 ARG HD2 . 20089 1 77 . 1 1 12 12 ARG HD3 H 1 3.09 0.025 . 1 . . . . 12 ARG HD3 . 20089 1 78 . 1 1 12 12 ARG HE H 1 7.16 0.0035 . 1 . . . . 12 ARG HE . 20089 1 79 . 1 1 12 12 ARG HG2 H 1 1.59 0.025 . 1 . . . . 12 ARG HG2 . 20089 1 80 . 1 1 12 12 ARG HG3 H 1 1.59 0.025 . 1 . . . . 12 ARG HG3 . 20089 1 81 . 1 1 13 13 LYS H H 1 8.05 0.0035 . 1 . . . . 13 LYS H . 20089 1 82 . 1 1 13 13 LYS HA H 1 4.12 0.025 . 1 . . . . 13 LYS HA . 20089 1 83 . 1 1 13 13 LYS HB2 H 1 1.77 0.025 . 1 . . . . 13 LYS HB2 . 20089 1 84 . 1 1 13 13 LYS HB3 H 1 1.77 0.025 . 1 . . . . 13 LYS HB3 . 20089 1 85 . 1 1 13 13 LYS HD2 H 1 1.61 0.025 . 1 . . . . 13 LYS HD2 . 20089 1 86 . 1 1 13 13 LYS HD3 H 1 1.61 0.025 . 1 . . . . 13 LYS HD3 . 20089 1 87 . 1 1 13 13 LYS HE2 H 1 2.90 0.025 . 1 . . . . 13 LYS HE2 . 20089 1 88 . 1 1 13 13 LYS HE3 H 1 2.90 0.025 . 1 . . . . 13 LYS HE3 . 20089 1 89 . 1 1 13 13 LYS HG2 H 1 1.32 0.025 . 2 . . . . 13 LYS HG2 . 20089 1 90 . 1 1 13 13 LYS HG3 H 1 1.41 0.025 . 2 . . . . 13 LYS HG3 . 20089 1 91 . 1 1 14 14 LYS H H 1 8.04 0.0035 . 1 . . . . 14 LYS H . 20089 1 92 . 1 1 14 14 LYS HA H 1 4.15 0.025 . 1 . . . . 14 LYS HA . 20089 1 93 . 1 1 14 14 LYS HB2 H 1 1.82 0.025 . 1 . . . . 14 LYS HB2 . 20089 1 94 . 1 1 14 14 LYS HB3 H 1 1.82 0.025 . 1 . . . . 14 LYS HB3 . 20089 1 95 . 1 1 14 14 LYS HD2 H 1 1.75 0.025 . 1 . . . . 14 LYS HD2 . 20089 1 96 . 1 1 14 14 LYS HD3 H 1 1.75 0.025 . 1 . . . . 14 LYS HD3 . 20089 1 97 . 1 1 14 14 LYS HE2 H 1 2.69 0.025 . 2 . . . . 14 LYS HE2 . 20089 1 98 . 1 1 14 14 LYS HE3 H 1 3.44 0.025 . 2 . . . . 14 LYS HE3 . 20089 1 99 . 1 1 14 14 LYS HG2 H 1 1.24 0.025 . 2 . . . . 14 LYS HG2 . 20089 1 100 . 1 1 14 14 LYS HG3 H 1 1.41 0.025 . 2 . . . . 14 LYS HG3 . 20089 1 101 . 1 1 14 14 LYS HZ1 H 1 8.00 0.0035 . 1 . . . . 14 LYS QZ . 20089 1 102 . 1 1 14 14 LYS HZ2 H 1 8.00 0.0035 . 1 . . . . 14 LYS QZ . 20089 1 103 . 1 1 14 14 LYS HZ3 H 1 8.00 0.0035 . 1 . . . . 14 LYS QZ . 20089 1 104 . 1 1 15 15 LYS H H 1 8.22 0.0035 . 1 . . . . 15 LYS H . 20089 1 105 . 1 1 15 15 LYS HA H 1 4.01 0.025 . 1 . . . . 15 LYS HA . 20089 1 106 . 1 1 15 15 LYS HB2 H 1 1.77 0.025 . 1 . . . . 15 LYS HB2 . 20089 1 107 . 1 1 15 15 LYS HB3 H 1 1.77 0.025 . 1 . . . . 15 LYS HB3 . 20089 1 108 . 1 1 15 15 LYS HD2 H 1 1.60 0.025 . 1 . . . . 15 LYS HD2 . 20089 1 109 . 1 1 15 15 LYS HD3 H 1 1.60 0.025 . 1 . . . . 15 LYS HD3 . 20089 1 110 . 1 1 15 15 LYS HG2 H 1 1.37 0.025 . 1 . . . . 15 LYS HG2 . 20089 1 111 . 1 1 15 15 LYS HG3 H 1 1.37 0.025 . 1 . . . . 15 LYS HG3 . 20089 1 112 . 1 1 16 16 ASN H H 1 7.88 0.0035 . 1 . . . . 16 ASN H . 20089 1 113 . 1 1 16 16 ASN HA H 1 4.50 0.025 . 1 . . . . 16 ASN HA . 20089 1 114 . 1 1 16 16 ASN HB2 H 1 2.76 0.025 . 1 . . . . 16 ASN HB2 . 20089 1 115 . 1 1 16 16 ASN HB3 H 1 2.76 0.025 . 1 . . . . 16 ASN HB3 . 20089 1 116 . 1 1 17 17 GLN H H 1 8.21 0.0035 . 1 . . . . 17 GLN H . 20089 1 117 . 1 1 17 17 GLN HA H 1 4.05 0.025 . 1 . . . . 17 GLN HA . 20089 1 118 . 1 1 17 17 GLN HB2 H 1 2.01 0.0035 . 1 . . . . 17 GLN HB2 . 20089 1 119 . 1 1 17 17 GLN HB3 H 1 2.01 0.0035 . 1 . . . . 17 GLN HB3 . 20089 1 120 . 1 1 17 17 GLN HG2 H 1 2.32 0.0035 . 1 . . . . 17 GLN HG2 . 20089 1 121 . 1 1 17 17 GLN HG3 H 1 2.32 0.0035 . 1 . . . . 17 GLN HG3 . 20089 1 122 . 1 1 18 18 ASP H H 1 8.30 0.0035 . 1 . . . . 18 ASP H . 20089 1 123 . 1 1 18 18 ASP HA H 1 4.59 0.025 . 1 . . . . 18 ASP HA . 20089 1 124 . 1 1 18 18 ASP HB2 H 1 2.59 0.025 . 2 . . . . 18 ASP HB2 . 20089 1 125 . 1 1 18 18 ASP HB3 H 1 2.81 0.025 . 2 . . . . 18 ASP HB3 . 20089 1 126 . 1 1 19 19 NH2 HN1 H 1 7.24 0.0035 . 9 . . . . 18 NHT1 H . 20089 1 127 . 1 1 19 19 NH2 HN2 H 1 7.21 0.0035 . 9 . . . . 18 NHT2 H . 20089 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 20089 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-1H NOESY' . . . 20089 1 2 '2D 1H-1H TOCSY' . . . 20089 1 3 '2D DQF-COSY' . . . 20089 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLY H H 1 1 . 1 1 2 2 GLY HA H 1 1 5.8 . . . . . 1 2 GLY H 1 2 GLY HA . 20089 1 2 3JHNHA . 1 1 3 3 GLY H H 1 1 . 1 1 3 3 GLY HA H 1 1 5.9 . . . . . 1 3 GLY H 1 3 GLY HA . 20089 1 3 3JHNHA . 1 1 4 4 PFF H H 1 1 . 1 1 4 4 PFF HA H 1 1 6.8 . . . . . 1 4 PFF H 1 4 PFF HA . 20089 1 4 3JHNHA . 1 1 5 5 THR H H 1 1 . 1 1 5 5 THR HA H 1 1 7.1 . . . . . 1 5 THR H 1 5 THR HA . 20089 1 5 3JHNHA . 1 1 6 6 GLY H H 1 1 . 1 1 6 6 GLY HA H 1 1 5.4 . . . . . 1 6 GLY H 1 6 GLY HA . 20089 1 6 3JHNHA . 1 1 7 7 LYS H H 1 1 . 1 1 7 7 LYS HA H 1 1 5.7 . . . . . 1 7 LYS H 1 7 LYS HA . 20089 1 7 3JHNHA . 1 1 8 8 ARG H H 1 1 . 1 1 8 8 ARG HA H 1 1 4.1 . . . . . 1 8 ARG H 1 8 ARG HA . 20089 1 8 3JHNHA . 1 1 9 9 LYS H H 1 1 . 1 1 9 9 LYS HA H 1 1 5.4 . . . . . 1 9 LYS H 1 9 LYS HA . 20089 1 9 3JHNHA . 1 1 10 10 SER H H 1 1 . 1 1 10 10 SER HA H 1 1 5.3 . . . . . 1 10 SER H 1 10 SER HA . 20089 1 10 3JHNHA . 1 1 11 11 ASP H H 1 1 . 1 1 11 11 ASP HA H 1 1 5.3 . . . . . 1 11 ASP H 1 11 ASP HA . 20089 1 11 3JHNHA . 1 1 12 12 ARG H H 1 1 . 1 1 12 12 ARG HA H 1 1 5.6 . . . . . 1 12 ARG H 1 12 ARG HA . 20089 1 12 3JHNHA . 1 1 13 13 LYS H H 1 1 . 1 1 13 13 LYS HA H 1 1 5.3 . . . . . 1 13 LYS H 1 13 LYS HA . 20089 1 13 3JHNHA . 1 1 14 14 LYS H H 1 1 . 1 1 14 14 LYS HA H 1 1 5.3 . . . . . 1 14 LYS H 1 14 LYS HA . 20089 1 14 3JHNHA . 1 1 15 15 LYS H H 1 1 . 1 1 15 15 LYS HA H 1 1 6.0 . . . . . 1 15 LYS H 1 15 ALA HA . 20089 1 15 3JHNHA . 1 1 16 16 ASN H H 1 1 . 1 1 16 16 ASN HA H 1 1 6.2 . . . . . 1 16 ASN H 1 16 ASN HA . 20089 1 16 3JHNHA . 1 1 17 17 GLN H H 1 1 . 1 1 17 17 GLN HA H 1 1 5.3 . . . . . 1 17 GLN H 1 17 GLN HA . 20089 1 17 3JHNHA . 1 1 18 18 ASP H H 1 1 . 1 1 18 18 ASP HA H 1 1 7.2 . . . . . 1 18 ASP H 1 18 ASP HA . 20089 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20089 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 20 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20089 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20089 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20089 1 stop_ save_