data_15443 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15443 _Entry.Title ; Structural Study of Ac-Phe-[Orn-Pro-dCha-Trp-Arg], a Potent C5a Receptor Antagonist, by NMR ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2007-08-25 _Entry.Accession_date 2007-08-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Li Zhang . . . 15443 2 Buddhadeb Mallik . . . 15443 3 Dimitrios Morikis . . . 15443 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15443 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 62 15443 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 3 . . 2009-02-11 2007-08-25 update BMRB 'complete entry citation' 15443 2 . . 2008-10-21 2007-08-25 update BMRB 'update entry citation' 15443 1 . . 2007-11-07 2007-08-25 original author 'original release' 15443 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15443 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18846567 _Citation.Full_citation . _Citation.Title ; Structural Study of Ac-Phe-[Orn-Pro-dCha-Trp-Arg], a Potent C5a Receptor Antagonist, by NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 90 _Citation.Journal_issue 6 _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 803 _Citation.Page_last 815 _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 Li Zhang . . . 15443 1 2 Buddhadeb Mallik . . . 15443 1 3 Dimitrios Morikis . . . 15443 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID C5a 15443 1 C5aR 15443 1 'Complement system' 15443 1 Inflammation 15443 1 NMR 15443 1 'Peptide structure' 15443 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15443 _Assembly.ID 1 _Assembly.Name cC5aR-pa _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 cC5aR-pa 1 $cC5aR-pa A . yes native no no . . . 15443 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cC5aR-pa _Entity.Sf_category entity _Entity.Sf_framecode cC5aR-pa _Entity.Entry_ID 15443 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cC5aR-pa _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 XXPXWR _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 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 887.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'There is an acetyl group, 5 L-amino acids, and 1 D-amino acid' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Inhibitor of complement syetm' 15443 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 . NFA . 15443 1 2 . ORN . 15443 1 3 . PRO . 15443 1 4 . CHA . 15443 1 5 . TRP . 15443 1 6 . ARG . 15443 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 . NFA 1 1 15443 1 . ORN 2 2 15443 1 . PRO 3 3 15443 1 . CHA 4 4 15443 1 . TRP 5 5 15443 1 . ARG 6 6 15443 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 15443 _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 $cC5aR-pa . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Chemical synthesis peptide' . . 15443 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 15443 _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 $cC5aR-pa . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . N/A . . . . . . 15443 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NFA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NFA _Chem_comp.Entry_ID 15443 _Chem_comp.ID NFA _Chem_comp.Provenance . _Chem_comp.Name 'PHENYLALANINE AMIDE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NFA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code NFA _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 H12 N2 O' _Chem_comp.Formula_weight 164.204 _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 1QA7 _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 Wed Oct 12 12:50:04 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 c1ccc(cc1)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 15443 NFA c1ccc(cc1)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15443 NFA InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1 InChI InChI 1.03 15443 NFA N[C@@H](Cc1ccccc1)C(N)=O SMILES_CANONICAL CACTVS 3.341 15443 NFA N[CH](Cc1ccccc1)C(N)=O SMILES CACTVS 3.341 15443 NFA OBSIQMZKFXFYLV-QMMMGPOBSA-N InChIKey InChI 1.03 15443 NFA O=C(N)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 15443 NFA 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-phenyl-propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15443 NFA L-phenylalaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 15443 NFA 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 . . . . 3.958 . 8.409 . 103.768 . 1.306 0.967 1.041 1 . 15443 NFA CA . CA . . C . . S 0 . . . . no no . . . . 3.854 . 8.980 . 105.114 . -0.029 0.425 1.323 2 . 15443 NFA C . C . . C . . N 0 . . . . no no . . . . 2.370 . 8.912 . 105.448 . -0.120 0.044 2.778 3 . 15443 NFA O . O . . O . . N 0 . . . . no no . . . . 1.532 . 9.415 . 104.669 . 0.872 -0.316 3.374 4 . 15443 NFA CB . CB . . C . . N 0 . . . . no no . . . . 4.298 . 10.463 . 105.165 . -0.270 -0.812 0.456 5 . 15443 NFA CG . CG . . C . . N 0 . . . . yes no . . . . 5.794 . 10.698 . 104.950 . -0.179 -0.431 -0.998 6 . 15443 NFA CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 6.726 . 9.681 . 105.130 . 1.036 -0.494 -1.654 7 . 15443 NFA CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 6.271 . 11.966 . 104.590 . -1.312 -0.026 -1.679 8 . 15443 NFA CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 8.119 . 9.929 . 104.973 . 1.119 -0.144 -2.989 9 . 15443 NFA CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 7.636 . 12.174 . 104.296 . -1.227 0.327 -3.013 10 . 15443 NFA CZ . CZ . . C . . N 0 . . . . yes no . . . . 8.562 . 11.167 . 104.538 . -0.012 0.266 -3.668 11 . 15443 NFA NXT . NXT . . N . . N 0 . . . . no no . . . . 1.994 . 8.244 . 106.678 . -1.304 0.104 3.418 12 . 15443 NFA H . H . . H . . N 0 . . . . no no . . . . 4.952 . 8.454 . 103.544 . 1.357 1.110 0.044 13 . 15443 NFA H2 . H2 . . H . . N 0 . . . . no yes . . . . 3.356 . 8.859 . 103.078 . 1.968 0.238 1.264 14 . 15443 NFA HA . HA . . H . . N 0 . . . . no no . . . . 4.510 . 8.423 . 105.822 . -0.782 1.179 1.097 15 . 15443 NFA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 3.705 . 11.067 . 104.439 . 0.483 -1.566 0.682 16 . 15443 NFA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 3.968 . 10.930 . 106.122 . -1.261 -1.215 0.665 17 . 15443 NFA HD1 . HD1 . . H . . N 0 . . . . no no . . . . 6.359 . 8.675 . 105.397 . 1.920 -0.815 -1.124 18 . 15443 NFA HD2 . HD2 . . H . . N 0 . . . . no no . . . . 5.563 . 12.810 . 104.537 . -2.261 0.021 -1.166 19 . 15443 NFA HE1 . HE1 . . H . . N 0 . . . . no no . . . . 8.867 . 9.149 . 105.192 . 2.069 -0.192 -3.502 20 . 15443 NFA HE2 . HE2 . . H . . N 0 . . . . no no . . . . 7.982 . 13.132 . 103.873 . -2.111 0.648 -3.543 21 . 15443 NFA HZ . HZ . . H . . N 0 . . . . no no . . . . 9.639 . 11.348 . 104.386 . 0.053 0.539 -4.711 22 . 15443 NFA HXT1 . HXT1 . . H . . N 0 . . . . no no . . . . 2.677 . 7.833 . 107.313 . -1.363 -0.140 4.354 23 . 15443 NFA HXT2 . HXT2 . . H . . N 0 . . . . no no . . . . 0.999 . 8.198 . 106.901 . -2.099 0.393 2.941 24 . 15443 NFA 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 no N 1 . 15443 NFA 2 . SING N H no N 2 . 15443 NFA 3 . SING N H2 no N 3 . 15443 NFA 4 . SING CA C no N 4 . 15443 NFA 5 . SING CA CB no N 5 . 15443 NFA 6 . SING CA HA no N 6 . 15443 NFA 7 . DOUB C O no N 7 . 15443 NFA 8 . SING C NXT no N 8 . 15443 NFA 9 . SING CB CG no N 9 . 15443 NFA 10 . SING CB HB2 no N 10 . 15443 NFA 11 . SING CB HB3 no N 11 . 15443 NFA 12 . DOUB CG CD1 yes N 12 . 15443 NFA 13 . SING CG CD2 yes N 13 . 15443 NFA 14 . SING CD1 CE1 yes N 14 . 15443 NFA 15 . SING CD1 HD1 no N 15 . 15443 NFA 16 . DOUB CD2 CE2 yes N 16 . 15443 NFA 17 . SING CD2 HD2 no N 17 . 15443 NFA 18 . DOUB CE1 CZ yes N 18 . 15443 NFA 19 . SING CE1 HE1 no N 19 . 15443 NFA 20 . SING CE2 CZ yes N 20 . 15443 NFA 21 . SING CE2 HE2 no N 21 . 15443 NFA 22 . SING CZ HZ no N 22 . 15443 NFA 23 . SING NXT HXT1 no N 23 . 15443 NFA 24 . SING NXT HXT2 no N 24 . 15443 NFA stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 15443 _Chem_comp.ID ORN _Chem_comp.Provenance . _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ORN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ORN _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 ALA _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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 . _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 Wed Oct 12 12:50:41 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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 15443 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.0 15443 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 15443 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 15443 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 15443 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 15443 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 15443 ORN 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)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 15443 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 15443 ORN 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 . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 15443 ORN CA . CA . . C . . S 0 . . . . no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 15443 ORN CB . CB . . C . . N 0 . . . . no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 15443 ORN CG . CG . . C . . N 0 . . . . no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 15443 ORN CD . CD . . C . . N 0 . . . . no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 15443 ORN NE . NE . . N . . N 0 . . . . no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 15443 ORN C . C . . C . . N 0 . . . . no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 15443 ORN O . O . . O . . N 0 . . . . no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 15443 ORN OXT . OXT . . O . . N 0 . . . . no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 15443 ORN H . H . . H . . N 0 . . . . no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 15443 ORN H2 . H2 . . H . . N 0 . . . . no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 15443 ORN HA . HA . . H . . N 0 . . . . no no . . . . 59.311 . 198.332 . 48.649 . 0.687 0.108 1.557 12 . 15443 ORN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 57.361 . 196.971 . 49.235 . -0.300 -0.053 -1.326 13 . 15443 ORN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 58.896 . 196.139 . 49.719 . -0.269 -1.424 -0.191 14 . 15443 ORN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 58.519 . 196.859 . 52.052 . -1.745 -0.174 1.360 15 . 15443 ORN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 56.964 . 197.620 . 51.552 . -1.776 1.197 0.225 16 . 15443 ORN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 56.325 . 195.317 . 50.630 . -2.783 -0.262 -1.509 17 . 15443 ORN HD3 . HD3 . . H . . N 0 . . . . no no . . . . 57.734 . 194.684 . 51.563 . -2.751 -1.633 -0.374 18 . 15443 ORN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 15443 ORN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 15443 ORN HXT . HXT . . H . . N 0 . . . . no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 15443 ORN 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 no N 1 . 15443 ORN 2 . SING N H no N 2 . 15443 ORN 3 . SING N H2 no N 3 . 15443 ORN 4 . SING CA CB no N 4 . 15443 ORN 5 . SING CA C no N 5 . 15443 ORN 6 . SING CA HA no N 6 . 15443 ORN 7 . SING CB CG no N 7 . 15443 ORN 8 . SING CB HB2 no N 8 . 15443 ORN 9 . SING CB HB3 no N 9 . 15443 ORN 10 . SING CG CD no N 10 . 15443 ORN 11 . SING CG HG2 no N 11 . 15443 ORN 12 . SING CG HG3 no N 12 . 15443 ORN 13 . SING CD NE no N 13 . 15443 ORN 14 . SING CD HD2 no N 14 . 15443 ORN 15 . SING CD HD3 no N 15 . 15443 ORN 16 . SING NE HE1 no N 16 . 15443 ORN 17 . SING NE HE2 no N 17 . 15443 ORN 18 . DOUB C O no N 18 . 15443 ORN 19 . SING C OXT no N 19 . 15443 ORN 20 . SING OXT HXT no N 20 . 15443 ORN stop_ save_ save_chem_comp_CHA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CHA _Chem_comp.Entry_ID 15443 _Chem_comp.ID CHA _Chem_comp.Provenance . _Chem_comp.Name 1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPANE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CHA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CHA _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 'C9 H19 N O' _Chem_comp.Formula_weight 157.253 _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 1HRN _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 Wed Oct 12 12:51:19 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 C1CCC(CC1)CC(CO)N SMILES 'OpenEye OEToolkits' 1.5.0 15443 CHA C1CCC(CC1)C[C@@H](CO)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15443 CHA InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1 InChI InChI 1.03 15443 CHA N[C@H](CO)CC1CCCCC1 SMILES_CANONICAL CACTVS 3.341 15443 CHA N[CH](CO)CC1CCCCC1 SMILES CACTVS 3.341 15443 CHA OCC(N)CC1CCCCC1 SMILES ACDLabs 10.04 15443 CHA QWDRYURVUDZKSG-VIFPVBQESA-N InChIKey InChI 1.03 15443 CHA 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-cyclohexyl-propan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15443 CHA (2S)-2-amino-3-cyclohexylpropan-1-ol 'SYSTEMATIC NAME' ACDLabs 10.04 15443 CHA 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 C1 . C1 . . C . . N 0 . . . . no no . . . . 52.031 . 94.053 . 70.508 . 0.440 -0.535 3.087 1 . 15443 CHA C2 . C2 . . C . . S 0 . . . . no no . . . . 52.980 . 93.352 . 69.502 . -0.099 -0.021 1.750 2 . 15443 CHA C3 . C3 . . C . . N 0 . . . . no no . . . . 52.124 . 92.922 . 68.265 . 0.905 -0.333 0.640 3 . 15443 CHA C1' . C1' . . C . . N 0 . . . . no no . . . . 52.972 . 92.137 . 67.229 . 0.365 0.180 -0.695 4 . 15443 CHA C2' . C2' . . C . . N 0 . . . . no no . . . . 52.050 . 91.372 . 66.227 . 1.370 -0.131 -1.806 5 . 15443 CHA C3' . C3' . . C . . N 0 . . . . no no . . . . 52.947 . 90.571 . 65.211 . 0.829 0.382 -3.142 6 . 15443 CHA C4' . C4' . . C . . N 0 . . . . no no . . . . 53.880 . 91.566 . 64.418 . -0.501 -0.304 -3.451 7 . 15443 CHA C5' . C5' . . C . . N 0 . . . . no no . . . . 54.814 . 92.370 . 65.410 . -1.506 0.007 -2.341 8 . 15443 CHA C6' . C6' . . C . . N 0 . . . . no no . . . . 53.907 . 93.142 . 66.449 . -0.966 -0.506 -1.005 9 . 15443 CHA N2 . N2 . . N . . N 0 . . . . no no . . . . 53.495 . 92.165 . 70.196 . -0.305 1.431 1.831 10 . 15443 CHA O1 . O1 . . O . . N 0 . . . . no no . . . . 51.160 . 93.061 . 71.104 . -0.498 -0.243 4.124 11 . 15443 CHA H11 . H11 . . H . . N 0 . . . . no no . . . . 52.585 . 94.645 . 71.272 . 0.593 -1.612 3.027 12 . 15443 CHA H12 . H12 . . H . . N 0 . . . . no no . . . . 51.463 . 94.891 . 70.042 . 1.389 -0.045 3.307 13 . 15443 CHA H2 . H2 . . H . . N 0 . . . . no no . . . . 53.816 . 94.005 . 69.159 . -1.048 -0.510 1.530 14 . 15443 CHA H31 . H31 . . H . . N 0 . . . . no no . . . . 51.222 . 92.344 . 68.574 . 1.854 0.156 0.861 15 . 15443 CHA H32 . H32 . . H . . N 0 . . . . no no . . . . 51.616 . 93.797 . 67.796 . 1.057 -1.410 0.580 16 . 15443 CHA H1' . H1' . . H . . N 0 . . . . no no . . . . 53.597 . 91.387 . 67.766 . 0.212 1.258 -0.635 17 . 15443 CHA H2'1 . H2'1 . . H . . N 0 . . . . no no . . . . 51.310 . 90.718 . 66.745 . 2.318 0.358 -1.585 18 . 15443 CHA H2'2 . H2'2 . . H . . N 0 . . . . no no . . . . 51.328 . 92.049 . 65.713 . 1.522 -1.208 -1.866 19 . 15443 CHA H3'1 . H3'1 . . H . . N 0 . . . . no no . . . . 53.528 . 89.762 . 65.712 . 0.677 1.460 -3.082 20 . 15443 CHA H3'2 . H3'2 . . H . . N 0 . . . . no no . . . . 52.338 . 89.933 . 64.527 . 1.546 0.160 -3.933 21 . 15443 CHA H4'1 . H4'1 . . H . . N 0 . . . . no no . . . . 54.469 . 91.040 . 63.630 . -0.886 0.061 -4.403 22 . 15443 CHA H4'2 . H4'2 . . H . . N 0 . . . . no no . . . . 53.292 . 92.248 . 63.760 . -0.349 -1.382 -3.511 23 . 15443 CHA H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 55.570 . 91.717 . 65.906 . -1.659 1.084 -2.281 24 . 15443 CHA H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 55.520 . 93.046 . 64.875 . -2.455 -0.482 -2.562 25 . 15443 CHA H6'1 . H6'1 . . H . . N 0 . . . . no no . . . . 53.322 . 93.956 . 65.961 . -0.814 -1.584 -1.065 26 . 15443 CHA H6'2 . H6'2 . . H . . N 0 . . . . no no . . . . 54.515 . 93.765 . 67.145 . -1.682 -0.284 -0.214 27 . 15443 CHA HN21 . HN21 . . H . . N 0 . . . . no no . . . . 54.119 . 91.703 . 69.534 . 0.594 1.840 2.036 28 . 15443 CHA HN22 . HN22 . . H . . N 0 . . . . no no . . . . 52.762 . 91.554 . 70.558 . -0.560 1.739 0.905 29 . 15443 CHA HO1 . HO1 . . H . . N 0 . . . . no no . . . . 50.578 . 93.490 . 71.720 . -0.120 -0.583 4.946 30 . 15443 CHA 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 C1 C2 no N 1 . 15443 CHA 2 . SING C1 O1 no N 2 . 15443 CHA 3 . SING C1 H11 no N 3 . 15443 CHA 4 . SING C1 H12 no N 4 . 15443 CHA 5 . SING C2 C3 no N 5 . 15443 CHA 6 . SING C2 N2 no N 6 . 15443 CHA 7 . SING C2 H2 no N 7 . 15443 CHA 8 . SING C3 C1' no N 8 . 15443 CHA 9 . SING C3 H31 no N 9 . 15443 CHA 10 . SING C3 H32 no N 10 . 15443 CHA 11 . SING C1' C2' no N 11 . 15443 CHA 12 . SING C1' C6' no N 12 . 15443 CHA 13 . SING C1' H1' no N 13 . 15443 CHA 14 . SING C2' C3' no N 14 . 15443 CHA 15 . SING C2' H2'1 no N 15 . 15443 CHA 16 . SING C2' H2'2 no N 16 . 15443 CHA 17 . SING C3' C4' no N 17 . 15443 CHA 18 . SING C3' H3'1 no N 18 . 15443 CHA 19 . SING C3' H3'2 no N 19 . 15443 CHA 20 . SING C4' C5' no N 20 . 15443 CHA 21 . SING C4' H4'1 no N 21 . 15443 CHA 22 . SING C4' H4'2 no N 22 . 15443 CHA 23 . SING C5' C6' no N 23 . 15443 CHA 24 . SING C5' H5'1 no N 24 . 15443 CHA 25 . SING C5' H5'2 no N 25 . 15443 CHA 26 . SING C6' H6'1 no N 26 . 15443 CHA 27 . SING C6' H6'2 no N 27 . 15443 CHA 28 . SING N2 HN21 no N 28 . 15443 CHA 29 . SING N2 HN22 no N 29 . 15443 CHA 30 . SING O1 HO1 no N 30 . 15443 CHA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15443 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'deuterated DMSO (DMSO-d6)' _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 'natural abundance' . . 1 $cC5aR-pa . . . 2 3 mM . . . . 15443 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 15443 _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 pressure 1 . atm 15443 1 temperature 308 10 K 15443 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15443 _Software.ID 1 _Software.Name NMRDraw _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' . . 15443 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15443 1 'data analysis' 15443 1 processing 15443 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15443 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15443 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15443 2 'data analysis' 15443 2 'peak picking' 15443 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15443 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15443 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15443 3 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 15443 _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 15443 _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 . . . 15443 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 15443 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15443 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15443 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15443 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 15443 _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 DMSO-d6 protons . . . . ppm 2.50 internal direct 1 . . . . . . . . . 15443 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 15443 _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-1H TOCSY' . . . 15443 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 NFA H2 H 1 1.752 . . 1 . . . . 1 NFA HB . 15443 1 2 . 1 1 1 1 NFA H H 1 8.110 . . 1 . . . . 1 NFA H . 15443 1 3 . 1 1 1 1 NFA HA H 1 4.515 . . 1 . . . . 1 NFA HA . 15443 1 4 . 1 1 1 1 NFA HB2 H 1 2.703 . . 1 . . . . 1 NFA HB2 . 15443 1 5 . 1 1 1 1 NFA HB3 H 1 2.973 . . 1 . . . . 1 NFA HB3 . 15443 1 6 . 1 1 1 1 NFA HD2 H 1 7.257 . . 4 . . . . 1 NFA HD2 . 15443 1 7 . 1 1 1 1 NFA HE1 H 1 7.240 . . 4 . . . . 1 NFA HE1 . 15443 1 8 . 1 1 1 1 NFA HZ H 1 7.185 . . 4 . . . . 1 NFA HZ . 15443 1 9 . 1 1 2 2 ORN H H 1 7.970 . . 1 . . . . 2 ORN H . 15443 1 10 . 1 1 2 2 ORN HA H 1 4.565 . . 1 . . . . 2 ORN HA . 15443 1 11 . 1 1 2 2 ORN HB2 H 1 1.653 . . 2 . . . . 2 ORN HB1 . 15443 1 12 . 1 1 2 2 ORN HB3 H 1 1.430 . . 2 . . . . 2 ORN HB2 . 15443 1 13 . 1 1 2 2 ORN HG2 H 1 1.482 . . 2 . . . . 2 ORN HG1 . 15443 1 14 . 1 1 2 2 ORN HG3 H 1 1.251 . . 2 . . . . 2 ORN HG2 . 15443 1 15 . 1 1 2 2 ORN HD2 H 1 3.395 . . 2 . . . . 2 ORN HD1 . 15443 1 16 . 1 1 2 2 ORN HD3 H 1 2.760 . . 2 . . . . 2 ORN HD2 . 15443 1 17 . 1 1 2 2 ORN HE1 H 1 7.057 . . 1 . . . . 2 ORN HE . 15443 1 18 . 1 1 3 3 PRO HA H 1 4.583 . . 1 . . . . 3 PRO HA . 15443 1 19 . 1 1 3 3 PRO HB2 H 1 1.884 . . 1 . . . . 3 PRO HB2 . 15443 1 20 . 1 1 3 3 PRO HB3 H 1 1.884 . . 1 . . . . 3 PRO HB3 . 15443 1 21 . 1 1 3 3 PRO HG2 H 1 1.999 . . 1 . . . . 3 PRO HG2 . 15443 1 22 . 1 1 3 3 PRO HG3 H 1 1.884 . . 1 . . . . 3 PRO HG3 . 15443 1 23 . 1 1 3 3 PRO HD2 H 1 3.624 . . 1 . . . . 3 PRO HD2 . 15443 1 24 . 1 1 3 3 PRO HD3 H 1 3.426 . . 1 . . . . 3 PRO HD3 . 15443 1 25 . 1 1 4 4 CHA H2 H 1 8.185 . . 1 . . . . 4 CHA H . 15443 1 26 . 1 1 4 4 CHA H11 H 1 4.023 . . 1 . . . . 4 CHA HA . 15443 1 27 . 1 1 4 4 CHA H31 H 1 1.280 . . 1 . . . . 4 CHA HB* . 15443 1 28 . 1 1 4 4 CHA H32 H 1 1.163 . . 1 . . . . 4 CHA HB* . 15443 1 29 . 1 1 4 4 CHA H1' H 1 0.944 . . 1 . . . . 4 CHA HG . 15443 1 30 . 1 1 4 4 CHA H2'1 H 1 0.621 . . 1 . . . . 4 CHA HD** . 15443 1 31 . 1 1 4 4 CHA H2'2 H 1 1.475 . . 1 . . . . 4 CHA HD** . 15443 1 32 . 1 1 4 4 CHA H3'1 H 1 0.696 . . 1 . . . . 4 CHA HD** . 15443 1 33 . 1 1 4 4 CHA H3'2 H 1 1.435 . . 1 . . . . 4 CHA HD** . 15443 1 34 . 1 1 4 4 CHA H4'1 H 1 0.866 . . 1 . . . . 4 CHA HE** . 15443 1 35 . 1 1 4 4 CHA H4'2 H 1 1.440 . . 1 . . . . 4 CHA HE** . 15443 1 36 . 1 1 4 4 CHA H5'1 H 1 0.924 . . 1 . . . . 4 CHA HE** . 15443 1 37 . 1 1 4 4 CHA H5'2 H 1 1.495 . . 1 . . . . 4 CHA HE** . 15443 1 38 . 1 1 4 4 CHA H6'1 H 1 1.020 . . 1 . . . . 4 CHA HZ* . 15443 1 39 . 1 1 4 4 CHA H6'2 H 1 1.475 . . 1 . . . . 4 CHA HZ* . 15443 1 40 . 1 1 5 5 TRP H H 1 8.406 . . 1 . . . . 5 TRP H . 15443 1 41 . 1 1 5 5 TRP HA H 1 4.137 . . 1 . . . . 5 TRP HA . 15443 1 42 . 1 1 5 5 TRP HB2 H 1 2.983 . . 1 . . . . 5 TRP HB2 . 15443 1 43 . 1 1 5 5 TRP HB3 H 1 3.283 . . 1 . . . . 5 TRP HB3 . 15443 1 44 . 1 1 5 5 TRP HD1 H 1 7.171 . . 1 . . . . 5 TRP HD1 . 15443 1 45 . 1 1 5 5 TRP HE1 H 1 10.872 . . 1 . . . . 5 TRP HE1 . 15443 1 46 . 1 1 5 5 TRP HE3 H 1 7.535 . . 1 . . . . 5 TRP HE3 . 15443 1 47 . 1 1 5 5 TRP HZ2 H 1 7.340 . . 1 . . . . 5 TRP HZ2 . 15443 1 48 . 1 1 5 5 TRP HZ3 H 1 6.985 . . 1 . . . . 5 TRP HZ3 . 15443 1 49 . 1 1 5 5 TRP HH2 H 1 7.067 . . 1 . . . . 5 TRP HH2 . 15443 1 50 . 1 1 6 6 ARG H H 1 7.820 . . 1 . . . . 6 ARG H . 15443 1 51 . 1 1 6 6 ARG HA H 1 4.143 . . 1 . . . . 6 ARG HA . 15443 1 52 . 1 1 6 6 ARG HB2 H 1 1.646 . . 1 . . . . 6 ARG HB2 . 15443 1 53 . 1 1 6 6 ARG HB3 H 1 1.877 . . 1 . . . . 6 ARG HB3 . 15443 1 54 . 1 1 6 6 ARG HG2 H 1 1.527 . . 1 . . . . 6 ARG HG2 . 15443 1 55 . 1 1 6 6 ARG HG3 H 1 1.478 . . 1 . . . . 6 ARG HG3 . 15443 1 56 . 1 1 6 6 ARG HD2 H 1 3.108 . . 1 . . . . 6 ARG HD2 . 15443 1 57 . 1 1 6 6 ARG HD3 H 1 3.108 . . 1 . . . . 6 ARG HD3 . 15443 1 58 . 1 1 6 6 ARG HE H 1 7.512 . . 1 . . . . 6 ARG HE . 15443 1 59 . 1 1 6 6 ARG HH11 H 1 6.922 . . 4 . . . . 6 ARG HH11 . 15443 1 60 . 1 1 6 6 ARG HH12 H 1 6.497 . . 4 . . . . 6 ARG HH12 . 15443 1 61 . 1 1 6 6 ARG HH21 H 1 6.922 . . 4 . . . . 6 ARG HH21 . 15443 1 62 . 1 1 6 6 ARG HH22 H 1 6.497 . . 4 . . . . 6 ARG HH22 . 15443 1 stop_ save_