data_1518 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1518 _Entry.Title ; Structure and Function of X-Pro Dipeptide Repeats in the TonB Proteins of Salmonella typhimurium and Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 S. Brewer . . . 1518 2 M. Tolley . . . 1518 3 I. Trayer . P. . 1518 4 G. Barr . C. . 1518 5 C. Dorman . J. . 1518 6 K. Hannavy . . . 1518 7 C. Higgins . F. . 1518 8 J. Evans . S. . 1518 9 B. Levine . A. . 1518 10 M. Wormald . R. . 1518 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1518 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 55 1518 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 6 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1518 5 . . 2008-10-01 . revision BMRB 'Updating non-standard residue' 1518 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1518 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1518 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1518 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1518 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1518 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Brewer, S., Tolley, M., Trayer, I. P., Barr, G. C., Dorman, C. J., Hannavy, K., Higgins, C. F., Evans, J. S., Levine, B.A., Wormald, M.R., "Structure and Function of X-Pro Dipeptide Repeats in the TonB Proteins of Salmonella typhimurium and Escherichia coli," J. Mol. Biol. 216, 883-895 (1990). ; _Citation.Title ; Structure and Function of X-Pro Dipeptide Repeats in the TonB Proteins of Salmonella typhimurium and Escherichia coli ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 216 _Citation.Journal_issue . _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 883 _Citation.Page_last 895 _Citation.Year 1990 _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 S. Brewer . . . 1518 1 2 M. Tolley . . . 1518 1 3 I. Trayer . P. . 1518 1 4 G. Barr . C. . 1518 1 5 C. Dorman . J. . 1518 1 6 K. Hannavy . . . 1518 1 7 C. Higgins . F. . 1518 1 8 J. Evans . S. . 1518 1 9 B. Levine . A. . 1518 1 10 M. Wormald . R. . 1518 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_tonB_protein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_tonB_protein _Assembly.Entry_ID 1518 _Assembly.ID 1 _Assembly.Name 'tonB protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'tonB protein' 1 $tonB_protein . . . . . . . . . 1518 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'tonB protein' system 1518 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tonB_protein _Entity.Sf_category entity _Entity.Sf_framecode tonB_protein _Entity.Entry_ID 1518 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'tonB protein' _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 ; EPEPEPEPIPEPPKEAPVVI EKPKPKPKPKPKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 1519 . "tonB protein" . . . . . 96.97 33 100.00 100.00 2.82e-06 . . . . 1518 1 2 no PDB 2GRX . "Crystal Structure Of Tonb In Complex With Fhua, E. Coli Outer Membrane Receptor For Ferrichrome" . . . . . 96.97 229 100.00 100.00 3.15e-07 . . . . 1518 1 3 no DBJ BAA14784 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli str. K12 substr. W3110]" . . . . . 96.97 239 100.00 100.00 3.85e-07 . . . . 1518 1 4 no DBJ BAB35175 . "energy transducer TonB [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.97 239 100.00 100.00 3.89e-07 . . . . 1518 1 5 no DBJ BAG76825 . "TonB protein [Escherichia coli SE11]" . . . . . 96.97 244 100.00 100.00 3.91e-07 . . . . 1518 1 6 no DBJ BAI25062 . "membrane spanning protein TonB [Escherichia coli O26:H11 str. 11368]" . . . . . 96.97 239 100.00 100.00 4.56e-07 . . . . 1518 1 7 no DBJ BAI35873 . "membrane spanning protein TonB [Escherichia coli O111:H- str. 11128]" . . . . . 96.97 239 100.00 100.00 4.56e-07 . . . . 1518 1 8 no EMBL CAA39818 . "tonB protein [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 96.97 242 100.00 100.00 4.89e-07 . . . . 1518 1 9 no EMBL CAD08395 . "TonB protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 96.97 242 100.00 100.00 4.89e-07 . . . . 1518 1 10 no EMBL CAQ31753 . "TonB protein; energy transducer; uptake of iron, cyanocobalimin; sensitivity to phages, colicins, subunit of TonB energy transd" . . . . . 96.97 239 100.00 100.00 4.41e-07 . . . . 1518 1 11 no EMBL CAQ89218 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia fergusonii ATCC 35469]" . . . . . 96.97 275 100.00 100.00 4.42e-07 . . . . 1518 1 12 no EMBL CAQ98131 . "membrane spanning protein in TonB-ExbB-ExbD complex [Escherichia coli IAI1]" . . . . . 96.97 239 100.00 100.00 4.46e-07 . . . . 1518 1 13 no GB AAB59066 . "membrane protein (tonB) [Escherichia coli]" . . . . . 96.97 244 100.00 100.00 3.87e-07 . . . . 1518 1 14 no GB AAB60069 . "membrane protein [Escherichia coli]" . . . . . 96.97 244 100.00 100.00 3.87e-07 . . . . 1518 1 15 no GB AAB60077 . "membrane protein [Escherichia coli]" . . . . . 96.97 244 100.00 100.00 3.87e-07 . . . . 1518 1 16 no GB AAB60085 . "membrane protein [Escherichia coli]" . . . . . 96.97 244 100.00 100.00 3.87e-07 . . . . 1518 1 17 no GB AAB60093 . "membrane protein [Escherichia coli]" . . . . . 96.97 244 100.00 100.00 3.99e-07 . . . . 1518 1 18 no PIR AH0651 . "TonB protein [imported] - Salmonella enterica subsp. enterica serovar Typhi (strain CT18)" . . . . . 96.97 242 100.00 100.00 4.89e-07 . . . . 1518 1 19 no REF NP_309779 . "transporter [Escherichia coli O157:H7 str. Sakai]" . . . . . 96.97 239 100.00 100.00 3.89e-07 . . . . 1518 1 20 no REF NP_415768 . "membrane spanning protein in TonB-ExbB-ExbD transport complex [Escherichia coli str. K-12 substr. MG1655]" . . . . . 96.97 239 100.00 100.00 3.85e-07 . . . . 1518 1 21 no REF NP_455761 . "TonB protein [Salmonella enterica subsp. enterica serovar Typhi str. CT18]" . . . . . 96.97 242 100.00 100.00 4.89e-07 . . . . 1518 1 22 no REF NP_460696 . "transport protein TonB [Salmonella enterica subsp. enterica serovar Typhimurium str. LT2]" . . . . . 96.97 242 100.00 100.00 4.89e-07 . . . . 1518 1 23 no REF NP_707161 . "transporter [Shigella flexneri 2a str. 301]" . . . . . 96.97 242 100.00 100.00 3.85e-07 . . . . 1518 1 24 no SP P02929 . "RecName: Full=Protein TonB" . . . . . 96.97 239 100.00 100.00 3.85e-07 . . . . 1518 1 25 no SP P25945 . "RecName: Full=Protein TonB" . . . . . 96.97 242 100.00 100.00 4.89e-07 . . . . 1518 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'tonB protein' common 1518 1 'X-Pro dipeptide repeats of tonB' variant 1518 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 . GLU . 1518 1 2 . PRO . 1518 1 3 . GLU . 1518 1 4 . PRO . 1518 1 5 . GLU . 1518 1 6 . PRO . 1518 1 7 . GLU . 1518 1 8 . PRO . 1518 1 9 . ILE . 1518 1 10 . PRO . 1518 1 11 . GLU . 1518 1 12 . PRO . 1518 1 13 . PRO . 1518 1 14 . LYS . 1518 1 15 . GLU . 1518 1 16 . ALA . 1518 1 17 . PRO . 1518 1 18 . VAL . 1518 1 19 . VAL . 1518 1 20 . ILE . 1518 1 21 . GLU . 1518 1 22 . LYS . 1518 1 23 . PRO . 1518 1 24 . LYS . 1518 1 25 . PRO . 1518 1 26 . LYS . 1518 1 27 . PRO . 1518 1 28 . LYS . 1518 1 29 . PRO . 1518 1 30 . LYS . 1518 1 31 . PRO . 1518 1 32 . LYS . 1518 1 33 . LPD . 1518 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 . GLU 1 1 1518 1 . PRO 2 2 1518 1 . GLU 3 3 1518 1 . PRO 4 4 1518 1 . GLU 5 5 1518 1 . PRO 6 6 1518 1 . GLU 7 7 1518 1 . PRO 8 8 1518 1 . ILE 9 9 1518 1 . PRO 10 10 1518 1 . GLU 11 11 1518 1 . PRO 12 12 1518 1 . PRO 13 13 1518 1 . LYS 14 14 1518 1 . GLU 15 15 1518 1 . ALA 16 16 1518 1 . PRO 17 17 1518 1 . VAL 18 18 1518 1 . VAL 19 19 1518 1 . ILE 20 20 1518 1 . GLU 21 21 1518 1 . LYS 22 22 1518 1 . PRO 23 23 1518 1 . LYS 24 24 1518 1 . PRO 25 25 1518 1 . LYS 26 26 1518 1 . PRO 27 27 1518 1 . LYS 28 28 1518 1 . PRO 29 29 1518 1 . LYS 30 30 1518 1 . PRO 31 31 1518 1 . LYS 32 32 1518 1 . LPD 33 33 1518 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 1518 _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 $tonB_protein . 90371 organism . 'Salmonella typhimurium' . . . Bacteria . Salmonella typhimurium generic . . . . . . . . . . . . . . . . . . . . 1518 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 1518 _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 $tonB_protein . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1518 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LPD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LPD _Chem_comp.Entry_ID 1518 _Chem_comp.ID LPD _Chem_comp.Provenance PDB _Chem_comp.Name L-PROLINAMIDE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code LPD _Chem_comp.PDB_code LPD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2006-08-24 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code LPD _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _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 H10 N2 O' _Chem_comp.Formula_weight 114.146 _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 2H9E _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C[C@H](NC1)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1518 LPD C1CC(NC1)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 1518 LPD InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 InChI InChI 1.03 1518 LPD NC(=O)[C@@H]1CCCN1 SMILES_CANONICAL CACTVS 3.341 1518 LPD NC(=O)[CH]1CCCN1 SMILES CACTVS 3.341 1518 LPD O=C(N)C1NCCC1 SMILES ACDLabs 10.04 1518 LPD VLJNHYLEOZPXFW-BYPYZUCNSA-N InChIKey InChI 1.03 1518 LPD 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)-pyrrolidine-2-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1518 LPD L-prolinamide 'SYSTEMATIC NAME' ACDLabs 10.04 1518 LPD 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 O O O O . O . . N 0 . . . 1 no no . . . . 46.654 . -9.264 . 64.795 . 1.223 -0.232 -0.052 1 . 1518 LPD C C C C . C . . N 0 . . . 1 no no . . . . 46.597 . -8.529 . 63.794 . 0.429 -0.215 -0.989 2 . 1518 LPD N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 47.175 . -8.851 . 62.656 . -0.206 0.918 -1.442 3 . 1518 LPD CA CA CA CA . C . . S 0 . . . 1 no no . . . . 45.766 . -7.243 . 63.788 . 0.050 -1.458 -1.734 4 . 1518 LPD N N N N . N . . N 0 . . . 1 no no . . . . 44.569 . -7.513 . 64.571 . 0.765 -2.586 -1.138 5 . 1518 LPD CD CD CD CD . C . . N 0 . . . 1 no no . . . . 44.711 . -6.944 . 65.900 . -0.105 -3.129 -0.100 6 . 1518 LPD CG CG CG CG . C . . N 0 . . . 1 no no . . . . 45.964 . -6.064 . 65.887 . -1.477 -3.051 -0.736 7 . 1518 LPD CB CB CB CB . C . . N 0 . . . 1 no no . . . . 46.465 . -6.063 . 64.462 . -1.432 -1.782 -1.579 8 . 1518 LPD HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 47.040 . -8.159 . 61.947 . -0.006 1.802 -0.987 9 . 1518 LPD HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 47.693 . -9.695 . 62.516 . -0.867 0.904 -2.212 10 . 1518 LPD HA HA HA HA . H . . N 0 . . . 1 no no . . . . 45.576 . -6.973 . 62.739 . 0.331 -1.321 -2.782 11 . 1518 LPD H H H HN . H . . N 0 . . . 1 no no . . . . 43.777 . -7.103 . 64.118 . 1.673 -2.317 -0.765 12 . 1518 LPD HD3 HD3 HD3 1HD . H . . N 0 . . . 1 no no . . . . 43.826 . -6.341 . 66.152 . -0.057 -2.514 0.806 13 . 1518 LPD HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 44.802 . -7.739 . 66.655 . 0.170 -4.155 0.161 14 . 1518 LPD HG3 HG3 HG3 1HG . H . . N 0 . . . 1 no no . . . . 45.721 . -5.041 . 66.212 . -2.280 -3.024 0.007 15 . 1518 LPD HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 46.728 . -6.448 . 66.578 . -1.647 -3.919 -1.385 16 . 1518 LPD HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 47.558 . -6.184 . 64.430 . -1.907 -1.964 -2.549 17 . 1518 LPD HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 46.245 . -5.113 . 63.953 . -1.981 -0.974 -1.082 18 . 1518 LPD 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 . DOUB O C no N 1 . 1518 LPD 2 . SING C N2 no N 2 . 1518 LPD 3 . SING C CA no N 3 . 1518 LPD 4 . SING N2 HN21 no N 4 . 1518 LPD 5 . SING N2 HN22 no N 5 . 1518 LPD 6 . SING CA N no N 6 . 1518 LPD 7 . SING CA CB no N 7 . 1518 LPD 8 . SING CA HA no N 8 . 1518 LPD 9 . SING N CD no N 9 . 1518 LPD 10 . SING N H no N 10 . 1518 LPD 11 . SING CD CG no N 11 . 1518 LPD 12 . SING CD HD3 no N 12 . 1518 LPD 13 . SING CD HD2 no N 13 . 1518 LPD 14 . SING CG CB no N 14 . 1518 LPD 15 . SING CG HG3 no N 15 . 1518 LPD 16 . SING CG HG2 no N 16 . 1518 LPD 17 . SING CB HB2 no N 17 . 1518 LPD 18 . SING CB HB3 no N 18 . 1518 LPD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1518 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1518 _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 7.7 . n/a 1518 1 temperature 310 . K 1518 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1518 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1518 _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 unknown unknown . 0 'spectrometer information not available' . . 1518 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 1518 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1518 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1518 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1518 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1518 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 1518 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 GLU HG2 H 1 2.42 . . 1 . . . . . . . . 1518 1 2 . 1 1 1 1 GLU HG3 H 1 2.42 . . 1 . . . . . . . . 1518 1 3 . 1 1 9 9 ILE H H 1 8.32 . . 1 . . . . . . . . 1518 1 4 . 1 1 9 9 ILE HA H 1 4.42 . . 1 . . . . . . . . 1518 1 5 . 1 1 9 9 ILE HB H 1 1.86 . . 1 . . . . . . . . 1518 1 6 . 1 1 9 9 ILE HG12 H 1 1.56 . . 2 . . . . . . . . 1518 1 7 . 1 1 9 9 ILE HG13 H 1 1.2 . . 2 . . . . . . . . 1518 1 8 . 1 1 9 9 ILE HG21 H 1 .97 . . 1 . . . . . . . . 1518 1 9 . 1 1 9 9 ILE HG22 H 1 .97 . . 1 . . . . . . . . 1518 1 10 . 1 1 9 9 ILE HG23 H 1 .97 . . 1 . . . . . . . . 1518 1 11 . 1 1 9 9 ILE HD11 H 1 .88 . . 1 . . . . . . . . 1518 1 12 . 1 1 9 9 ILE HD12 H 1 .88 . . 1 . . . . . . . . 1518 1 13 . 1 1 9 9 ILE HD13 H 1 .88 . . 1 . . . . . . . . 1518 1 14 . 1 1 12 12 PRO HA H 1 4.69 . . 1 . . . . . . . . 1518 1 15 . 1 1 12 12 PRO HB2 H 1 1.9 . . 2 . . . . . . . . 1518 1 16 . 1 1 12 12 PRO HB3 H 1 2.35 . . 2 . . . . . . . . 1518 1 17 . 1 1 16 16 ALA H H 1 8.37 . . 1 . . . . . . . . 1518 1 18 . 1 1 16 16 ALA HA H 1 4.59 . . 1 . . . . . . . . 1518 1 19 . 1 1 16 16 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 1518 1 20 . 1 1 16 16 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 1518 1 21 . 1 1 16 16 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 1518 1 22 . 1 1 17 17 PRO HA H 1 4.44 . . 1 . . . . . . . . 1518 1 23 . 1 1 18 18 VAL H H 1 8.22 . . 1 . . . . . . . . 1518 1 24 . 1 1 18 18 VAL HA H 1 4.05 . . 1 . . . . . . . . 1518 1 25 . 1 1 18 18 VAL HB H 1 2.02 . . 1 . . . . . . . . 1518 1 26 . 1 1 18 18 VAL HG11 H 1 .91 . . 2 . . . . . . . . 1518 1 27 . 1 1 18 18 VAL HG12 H 1 .91 . . 2 . . . . . . . . 1518 1 28 . 1 1 18 18 VAL HG13 H 1 .91 . . 2 . . . . . . . . 1518 1 29 . 1 1 18 18 VAL HG21 H 1 .97 . . 2 . . . . . . . . 1518 1 30 . 1 1 18 18 VAL HG22 H 1 .97 . . 2 . . . . . . . . 1518 1 31 . 1 1 18 18 VAL HG23 H 1 .97 . . 2 . . . . . . . . 1518 1 32 . 1 1 19 19 VAL H H 1 8.3 . . 1 . . . . . . . . 1518 1 33 . 1 1 19 19 VAL HA H 1 4.11 . . 1 . . . . . . . . 1518 1 34 . 1 1 19 19 VAL HB H 1 2.01 . . 1 . . . . . . . . 1518 1 35 . 1 1 19 19 VAL HG11 H 1 .89 . . 2 . . . . . . . . 1518 1 36 . 1 1 19 19 VAL HG12 H 1 .89 . . 2 . . . . . . . . 1518 1 37 . 1 1 19 19 VAL HG13 H 1 .89 . . 2 . . . . . . . . 1518 1 38 . 1 1 19 19 VAL HG21 H 1 .92 . . 2 . . . . . . . . 1518 1 39 . 1 1 19 19 VAL HG22 H 1 .92 . . 2 . . . . . . . . 1518 1 40 . 1 1 19 19 VAL HG23 H 1 .92 . . 2 . . . . . . . . 1518 1 41 . 1 1 20 20 ILE H H 1 8.31 . . 1 . . . . . . . . 1518 1 42 . 1 1 20 20 ILE HA H 1 4.16 . . 1 . . . . . . . . 1518 1 43 . 1 1 20 20 ILE HB H 1 1.83 . . 1 . . . . . . . . 1518 1 44 . 1 1 20 20 ILE HG12 H 1 1.46 . . 2 . . . . . . . . 1518 1 45 . 1 1 20 20 ILE HG13 H 1 1.18 . . 2 . . . . . . . . 1518 1 46 . 1 1 20 20 ILE HG21 H 1 .88 . . 1 . . . . . . . . 1518 1 47 . 1 1 20 20 ILE HG22 H 1 .88 . . 1 . . . . . . . . 1518 1 48 . 1 1 20 20 ILE HG23 H 1 .88 . . 1 . . . . . . . . 1518 1 49 . 1 1 20 20 ILE HD11 H 1 .84 . . 1 . . . . . . . . 1518 1 50 . 1 1 20 20 ILE HD12 H 1 .84 . . 1 . . . . . . . . 1518 1 51 . 1 1 20 20 ILE HD13 H 1 .84 . . 1 . . . . . . . . 1518 1 52 . 1 1 21 21 GLU H H 1 8.46 . . 1 . . . . . . . . 1518 1 53 . 1 1 21 21 GLU HA H 1 4.28 . . 1 . . . . . . . . 1518 1 54 . 1 1 22 22 LYS H H 1 8.35 . . 1 . . . . . . . . 1518 1 55 . 1 1 22 22 LYS HA H 1 4.59 . . 1 . . . . . . . . 1518 1 stop_ save_