data_6858 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6858 _Entry.Title ; 1H, 13C, and 15N assignments for UDP-N-acetylmuramyl-pentapeptide (PG-P) bound to Peptidoglycan associated lipoprotein (pal) from Haemophilus influenzae or free. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-08 _Entry.Accession_date 2005-10-10 _Entry.Last_release_date 2006-04-24 _Entry.Original_release_date 2006-04-24 _Entry.Origination author _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 Lisa Parsons . M. . 6858 2 John Orban . . . 6858 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6858 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 37 6858 '15N chemical shifts' 7 6858 '1H chemical shifts' 43 6858 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-24 2005-10-08 original author . 6858 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AIZ 'BMRB Entry Tracking System' 6858 . 6465 'Chemical shifts of Pal' 6858 . 6856 'Chemical shifts of free PG-P' 6858 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6858 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16475801 _Citation.Full_citation . _Citation.Title 'Peptidoglycan recognition by pal, an outer membrane lipoprotein' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 45 _Citation.Journal_issue 7 _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 2122 _Citation.Page_last 2128 _Citation.Year 2006 _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 Lisa Parsons . M. . 6858 1 2 Florence Lin . . . 6858 1 3 John Orban . . . 6858 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'outer membrane lipoprotein' 6858 1 peptidoglycan 6858 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6858 _Assembly.ID 1 _Assembly.Name 'pal bound to uyp' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 16236 _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 'peptidoglycan associated lipoprotein' 1 $PAL . . no native no no . protein . 6858 1 2 PG-P 2 $UYP . . yes native no no . protein . 6858 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . bmrb 6465 . . NMR . 'pal chemical shift assignments' . 6858 1 . pdb 2aiz . . NMR . 'structure of pal bound to uyp' . 6858 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID structural 6858 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID pal 6858 1 peptidoglycan 6858 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAL _Entity.Sf_category entity _Entity.Sf_framecode PAL _Entity.Entry_ID 6858 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PAL - Peptidoglycan associated lipoprotein' _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 ; CSSSNNDAAGNGAAQTFGGY SVADLQQRYNTVYFGFDKYD ITGEYVQILDAHAAYLNATP AAKVLVEGNTDERGTPEYNI ALGQRRADAVKGYLAGKGVD AGKLGTVSYGEEKPAVLGHD EAAYSKNRRAVLAY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 134 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 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 PDB 2AIZ . "Solution Structure Of Peptidoglycan Associated Lipoprotein From Haemophilus Influenza Bound To Udp-N-Acetylmuramoyl-L- Alanyl-D" . . . . . 99.25 134 100.00 100.00 3.41e-70 . . . . 6858 1 no EMBL CBW28680 . "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae 10810]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no EMBL CBY81987 . "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3031]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no EMBL CBY86497 . "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3047]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no GB AAA24940 . "PC protein precursor [Haemophilus influenzae]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no GB AAA24994 . "outer membrane protein P6 precursor [Haemophilus influenzae]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no GB AAC22039 . "peptidoglycan-associated outer membrane lipoprotein (pal) [Haemophilus influenzae Rd KW20]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no GB AAX87436 . "outer membrane protein P6 precursor [Haemophilus influenzae 86-028NP]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no GB ABQ97707 . "outer membrane protein P6 precursor [Haemophilus influenzae PittEE]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no REF NP_438542 . "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae Rd KW20]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no REF YP_001290090 . "outer membrane protein P6 [Haemophilus influenzae PittEE]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no REF YP_001292339 . "hypothetical protein CGSHiGG_05065 [Haemophilus influenzae PittGG]" . . . . . 100.00 153 99.25 99.25 6.38e-71 . . . . 6858 1 no REF YP_004136294 . "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3031]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no REF YP_004138178 . "peptidoglycan-associated outer membrane lipoprotein [Haemophilus influenzae F3047]" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 1 no SP P10324 . "RecName: Full=Outer membrane protein P6; Short=OMP P6; AltName: Full=15 kDa peptidoglycan-associated lipoprotein; Short=PC prot" . . . . . 100.00 153 100.00 100.00 2.31e-71 . . . . 6858 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 . CYS . 6858 1 2 . SER . 6858 1 3 . SER . 6858 1 4 . SER . 6858 1 5 . ASN . 6858 1 6 . ASN . 6858 1 7 . ASP . 6858 1 8 . ALA . 6858 1 9 . ALA . 6858 1 10 . GLY . 6858 1 11 . ASN . 6858 1 12 . GLY . 6858 1 13 . ALA . 6858 1 14 . ALA . 6858 1 15 . GLN . 6858 1 16 . THR . 6858 1 17 . PHE . 6858 1 18 . GLY . 6858 1 19 . GLY . 6858 1 20 . TYR . 6858 1 21 . SER . 6858 1 22 . VAL . 6858 1 23 . ALA . 6858 1 24 . ASP . 6858 1 25 . LEU . 6858 1 26 . GLN . 6858 1 27 . GLN . 6858 1 28 . ARG . 6858 1 29 . TYR . 6858 1 30 . ASN . 6858 1 31 . THR . 6858 1 32 . VAL . 6858 1 33 . TYR . 6858 1 34 . PHE . 6858 1 35 . GLY . 6858 1 36 . PHE . 6858 1 37 . ASP . 6858 1 38 . LYS . 6858 1 39 . TYR . 6858 1 40 . ASP . 6858 1 41 . ILE . 6858 1 42 . THR . 6858 1 43 . GLY . 6858 1 44 . GLU . 6858 1 45 . TYR . 6858 1 46 . VAL . 6858 1 47 . GLN . 6858 1 48 . ILE . 6858 1 49 . LEU . 6858 1 50 . ASP . 6858 1 51 . ALA . 6858 1 52 . HIS . 6858 1 53 . ALA . 6858 1 54 . ALA . 6858 1 55 . TYR . 6858 1 56 . LEU . 6858 1 57 . ASN . 6858 1 58 . ALA . 6858 1 59 . THR . 6858 1 60 . PRO . 6858 1 61 . ALA . 6858 1 62 . ALA . 6858 1 63 . LYS . 6858 1 64 . VAL . 6858 1 65 . LEU . 6858 1 66 . VAL . 6858 1 67 . GLU . 6858 1 68 . GLY . 6858 1 69 . ASN . 6858 1 70 . THR . 6858 1 71 . ASP . 6858 1 72 . GLU . 6858 1 73 . ARG . 6858 1 74 . GLY . 6858 1 75 . THR . 6858 1 76 . PRO . 6858 1 77 . GLU . 6858 1 78 . TYR . 6858 1 79 . ASN . 6858 1 80 . ILE . 6858 1 81 . ALA . 6858 1 82 . LEU . 6858 1 83 . GLY . 6858 1 84 . GLN . 6858 1 85 . ARG . 6858 1 86 . ARG . 6858 1 87 . ALA . 6858 1 88 . ASP . 6858 1 89 . ALA . 6858 1 90 . VAL . 6858 1 91 . LYS . 6858 1 92 . GLY . 6858 1 93 . TYR . 6858 1 94 . LEU . 6858 1 95 . ALA . 6858 1 96 . GLY . 6858 1 97 . LYS . 6858 1 98 . GLY . 6858 1 99 . VAL . 6858 1 100 . ASP . 6858 1 101 . ALA . 6858 1 102 . GLY . 6858 1 103 . LYS . 6858 1 104 . LEU . 6858 1 105 . GLY . 6858 1 106 . THR . 6858 1 107 . VAL . 6858 1 108 . SER . 6858 1 109 . TYR . 6858 1 110 . GLY . 6858 1 111 . GLU . 6858 1 112 . GLU . 6858 1 113 . LYS . 6858 1 114 . PRO . 6858 1 115 . ALA . 6858 1 116 . VAL . 6858 1 117 . LEU . 6858 1 118 . GLY . 6858 1 119 . HIS . 6858 1 120 . ASP . 6858 1 121 . GLU . 6858 1 122 . ALA . 6858 1 123 . ALA . 6858 1 124 . TYR . 6858 1 125 . SER . 6858 1 126 . LYS . 6858 1 127 . ASN . 6858 1 128 . ARG . 6858 1 129 . ARG . 6858 1 130 . ALA . 6858 1 131 . VAL . 6858 1 132 . LEU . 6858 1 133 . ALA . 6858 1 134 . TYR . 6858 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 . CYS 1 1 6858 1 . SER 2 2 6858 1 . SER 3 3 6858 1 . SER 4 4 6858 1 . ASN 5 5 6858 1 . ASN 6 6 6858 1 . ASP 7 7 6858 1 . ALA 8 8 6858 1 . ALA 9 9 6858 1 . GLY 10 10 6858 1 . ASN 11 11 6858 1 . GLY 12 12 6858 1 . ALA 13 13 6858 1 . ALA 14 14 6858 1 . GLN 15 15 6858 1 . THR 16 16 6858 1 . PHE 17 17 6858 1 . GLY 18 18 6858 1 . GLY 19 19 6858 1 . TYR 20 20 6858 1 . SER 21 21 6858 1 . VAL 22 22 6858 1 . ALA 23 23 6858 1 . ASP 24 24 6858 1 . LEU 25 25 6858 1 . GLN 26 26 6858 1 . GLN 27 27 6858 1 . ARG 28 28 6858 1 . TYR 29 29 6858 1 . ASN 30 30 6858 1 . THR 31 31 6858 1 . VAL 32 32 6858 1 . TYR 33 33 6858 1 . PHE 34 34 6858 1 . GLY 35 35 6858 1 . PHE 36 36 6858 1 . ASP 37 37 6858 1 . LYS 38 38 6858 1 . TYR 39 39 6858 1 . ASP 40 40 6858 1 . ILE 41 41 6858 1 . THR 42 42 6858 1 . GLY 43 43 6858 1 . GLU 44 44 6858 1 . TYR 45 45 6858 1 . VAL 46 46 6858 1 . GLN 47 47 6858 1 . ILE 48 48 6858 1 . LEU 49 49 6858 1 . ASP 50 50 6858 1 . ALA 51 51 6858 1 . HIS 52 52 6858 1 . ALA 53 53 6858 1 . ALA 54 54 6858 1 . TYR 55 55 6858 1 . LEU 56 56 6858 1 . ASN 57 57 6858 1 . ALA 58 58 6858 1 . THR 59 59 6858 1 . PRO 60 60 6858 1 . ALA 61 61 6858 1 . ALA 62 62 6858 1 . LYS 63 63 6858 1 . VAL 64 64 6858 1 . LEU 65 65 6858 1 . VAL 66 66 6858 1 . GLU 67 67 6858 1 . GLY 68 68 6858 1 . ASN 69 69 6858 1 . THR 70 70 6858 1 . ASP 71 71 6858 1 . GLU 72 72 6858 1 . ARG 73 73 6858 1 . GLY 74 74 6858 1 . THR 75 75 6858 1 . PRO 76 76 6858 1 . GLU 77 77 6858 1 . TYR 78 78 6858 1 . ASN 79 79 6858 1 . ILE 80 80 6858 1 . ALA 81 81 6858 1 . LEU 82 82 6858 1 . GLY 83 83 6858 1 . GLN 84 84 6858 1 . ARG 85 85 6858 1 . ARG 86 86 6858 1 . ALA 87 87 6858 1 . ASP 88 88 6858 1 . ALA 89 89 6858 1 . VAL 90 90 6858 1 . LYS 91 91 6858 1 . GLY 92 92 6858 1 . TYR 93 93 6858 1 . LEU 94 94 6858 1 . ALA 95 95 6858 1 . GLY 96 96 6858 1 . LYS 97 97 6858 1 . GLY 98 98 6858 1 . VAL 99 99 6858 1 . ASP 100 100 6858 1 . ALA 101 101 6858 1 . GLY 102 102 6858 1 . LYS 103 103 6858 1 . LEU 104 104 6858 1 . GLY 105 105 6858 1 . THR 106 106 6858 1 . VAL 107 107 6858 1 . SER 108 108 6858 1 . TYR 109 109 6858 1 . GLY 110 110 6858 1 . GLU 111 111 6858 1 . GLU 112 112 6858 1 . LYS 113 113 6858 1 . PRO 114 114 6858 1 . ALA 115 115 6858 1 . VAL 116 116 6858 1 . LEU 117 117 6858 1 . GLY 118 118 6858 1 . HIS 119 119 6858 1 . ASP 120 120 6858 1 . GLU 121 121 6858 1 . ALA 122 122 6858 1 . ALA 123 123 6858 1 . TYR 124 124 6858 1 . SER 125 125 6858 1 . LYS 126 126 6858 1 . ASN 127 127 6858 1 . ARG 128 128 6858 1 . ARG 129 129 6858 1 . ALA 130 130 6858 1 . VAL 131 131 6858 1 . LEU 132 132 6858 1 . ALA 133 133 6858 1 . TYR 134 134 6858 1 stop_ save_ save_UYP _Entity.Sf_category entity _Entity.Sf_framecode UYP _Entity.Entry_ID 6858 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details 'peptidoglycan precursor composed of UDP, N-acetylmuramyl, and a pentapeptide.' _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXAXXXX _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1200 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 structural 6858 2 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID peptidoglycan 6858 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . UDP . 6858 2 2 . AMU . 6858 2 3 . ALA . 6858 2 4 . DGN . 6858 2 5 . KCX . 6858 2 6 . DAL . 6858 2 7 . DAL . 6858 2 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 . UDP 1 1 6858 2 . AMU 2 2 6858 2 . ALA 3 3 6858 2 . DGN 4 4 6858 2 . KCX 5 5 6858 2 . DAL 6 6 6858 2 . DAL 7 7 6858 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6858 _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 $PAL . 727 organism no 'Haemophilus influenzae' 'H. influenzae' . . Eubacteria . Haemophilus influenzae . . . . . . . . . . . . . . . . . . . . . 6858 1 2 2 $UYP . 562 organism no 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 6858 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 6858 _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 $PAL . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6858 1 2 2 $UYP . 'recombinant technology' . 'E. coli' 'BL21 (DE3)' . . . . . . . . . . . . . . . . . . . . . . . . . . 6858 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_UDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UDP _Chem_comp.Entry_ID 6858 _Chem_comp.ID UDP _Chem_comp.Provenance . _Chem_comp.Name URIDINE-5'-DIPHOSPHATE _Chem_comp.Type 'RNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code UDP _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 N _Chem_comp.Three_letter_code UDP _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 H14 N2 O12 P2' _Chem_comp.Formula_weight 404.161 _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 1NAH _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 Tue Sep 6 11:04:36 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 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.0 6858 UDP C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6858 UDP InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 InChI InChI 1.03 6858 UDP O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES_CANONICAL CACTVS 3.370 6858 UDP O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O SMILES CACTVS 3.370 6858 UDP O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O SMILES ACDLabs 12.01 6858 UDP XCCTYIAWTASOJW-XVFCMESISA-N InChIKey InChI 1.03 6858 UDP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6858 UDP 'uridine 5'-(trihydrogen diphosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 6858 UDP 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 N1 . N1 . . N . . N 0 . . . . no no . . . . 15.861 . 15.192 . 39.665 . -3.586 0.410 0.193 1 . 6858 UDP C2 . C2 . . C . . N 0 . . . . no no . . . . 15.566 . 16.502 . 40.157 . -4.585 0.798 1.007 2 . 6858 UDP N3 . N3 . . N . . N 0 . . . . no no . . . . 16.683 . 17.291 . 40.382 . -5.335 1.877 0.717 3 . 6858 UDP C4 . C4 . . C . . N 0 . . . . no no . . . . 18.033 . 16.891 . 40.187 . -5.094 2.591 -0.401 4 . 6858 UDP C5 . C5 . . C . . N 0 . . . . no no . . . . 18.234 . 15.529 . 39.704 . -4.045 2.195 -1.266 5 . 6858 UDP C6 . C6 . . C . . N 0 . . . . no no . . . . 17.189 . 14.755 . 39.468 . -3.309 1.107 -0.951 6 . 6858 UDP O2 . O2 . . O . . N 0 . . . . no no . . . . 14.442 . 16.927 . 40.336 . -4.815 0.163 2.019 7 . 6858 UDP O4 . O4 . . O . . N 0 . . . . no no . . . . 18.907 . 17.729 . 40.403 . -5.771 3.568 -0.665 8 . 6858 UDP C1' . C1' . . C . . R 0 . . . . no no . . . . 14.733 . 14.256 . 39.447 . -2.784 -0.766 0.539 9 . 6858 UDP C2' . C2' . . C . . R 0 . . . . no no . . . . 14.571 . 13.772 . 38.009 . -2.990 -1.893 -0.505 10 . 6858 UDP O2' . O2' . . O . . N 0 . . . . no no . . . . 13.698 . 14.717 . 37.300 . -4.127 -2.694 -0.174 11 . 6858 UDP C3' . C3' . . C . . S 0 . . . . no no . . . . 13.871 . 12.378 . 38.197 . -1.681 -2.708 -0.366 12 . 6858 UDP C4' . C4' . . C . . R 0 . . . . no no . . . . 14.520 . 11.865 . 39.442 . -0.691 -1.722 0.283 13 . 6858 UDP O4' . O4' . . O . . N 0 . . . . no no . . . . 14.969 . 13.076 . 40.161 . -1.375 -0.468 0.438 14 . 6858 UDP O3' . O3' . . O . . N 0 . . . . no no . . . . 12.489 . 12.489 . 38.456 . -1.885 -3.842 0.479 15 . 6858 UDP C5' . C5' . . C . . N 0 . . . . no no . . . . 15.675 . 10.964 . 39.264 . 0.530 -1.540 -0.621 16 . 6858 UDP O5' . O5' . . O . . N 0 . . . . no no . . . . 16.615 . 11.736 . 38.492 . 1.494 -0.718 0.040 17 . 6858 UDP PA . PA . . P . . N 0 . . . . no no . . . . 18.056 . 11.086 . 38.175 . 2.907 -0.318 -0.621 18 . 6858 UDP O1A . O1A . . O . . N 0 . . . . no no . . . . 18.751 . 11.990 . 37.180 . 3.630 -1.546 -1.019 19 . 6858 UDP O2A . O2A . . O . . N 0 . . . . no no . . . . 18.899 . 10.824 . 39.383 . 2.651 0.599 -1.920 20 . 6858 UDP O3A . O3A . . O . . N 0 . . . . no no . . . . 17.921 . 9.607 . 37.471 . 3.787 0.501 0.449 21 . 6858 UDP PB . PB . . P . . N 0 . . . . no no . . . . 16.971 . 9.089 . 36.332 . 5.343 0.907 0.541 22 . 6858 UDP O1B . O1B . . O . . N 0 . . . . no no . . . . 17.723 . 7.785 . 35.830 . 6.176 -0.227 0.081 23 . 6858 UDP O2B . O2B . . O . . N 0 . . . . no yes . . . . 16.843 . 10.179 . 35.297 . 5.619 2.189 -0.393 24 . 6858 UDP O3B . O3B . . O . . N 0 . . . . no no . . . . 15.643 . 8.680 . 36.921 . 5.716 1.263 2.066 25 . 6858 UDP HN3 . HN3 . . H . . N 0 . . . . no no . . . . 16.526 . 18.222 . 40.710 . -6.052 2.143 1.314 26 . 6858 UDP H5 . H5 . . H . . N 0 . . . . no no . . . . 19.234 . 15.154 . 39.540 . -3.837 2.754 -2.166 27 . 6858 UDP H6 . H6 . . H . . N 0 . . . . no no . . . . 17.357 . 13.750 . 39.111 . -2.506 0.790 -1.599 28 . 6858 UDP H1' . H1' . . H . . N 0 . . . . no no . . . . 13.844 . 14.827 . 39.755 . -3.034 -1.119 1.539 29 . 6858 UDP H2' . H2' . . H . . N 0 . . . . no no . . . . 15.504 . 13.699 . 37.430 . -3.087 -1.480 -1.510 30 . 6858 UDP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 13.585 . 14.431 . 36.401 . -4.297 -3.412 -0.798 31 . 6858 UDP H3' . H3' . . H . . N 0 . . . . no no . . . . 13.971 . 11.753 . 37.297 . -1.321 -3.021 -1.346 32 . 6858 UDP H4' . H4' . . H . . N 0 . . . . no no . . . . 13.783 . 11.242 . 39.970 . -0.380 -2.098 1.258 33 . 6858 UDP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 12.115 . 11.622 . 38.561 . -2.544 -4.467 0.146 34 . 6858 UDP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 16.103 . 10.670 . 40.234 . 0.970 -2.514 -0.837 35 . 6858 UDP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 15.385 . 10.045 . 38.734 . 0.225 -1.064 -1.553 36 . 6858 UDP HOA2 . HOA2 . . H . . N 0 . . . . no no . . . . 19.727 . 11.282 . 39.297 . 2.179 1.422 -1.733 37 . 6858 UDP HOB2 . HOB2 . . H . . N 0 . . . . no no . . . . 17.248 . 9.895 . 34.486 . 5.105 2.971 -0.148 38 . 6858 UDP HOB3 . HOB3 . . H . . N 0 . . . . no no . . . . 15.547 . 7.737 . 36.863 . 6.640 1.517 2.196 39 . 6858 UDP 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 N1 C2 no N 1 . 6858 UDP 2 . SING N1 C6 no N 2 . 6858 UDP 3 . SING N1 C1' no N 3 . 6858 UDP 4 . SING C2 N3 no N 4 . 6858 UDP 5 . DOUB C2 O2 no N 5 . 6858 UDP 6 . SING N3 C4 no N 6 . 6858 UDP 7 . SING N3 HN3 no N 7 . 6858 UDP 8 . SING C4 C5 no N 8 . 6858 UDP 9 . DOUB C4 O4 no N 9 . 6858 UDP 10 . DOUB C5 C6 no N 10 . 6858 UDP 11 . SING C5 H5 no N 11 . 6858 UDP 12 . SING C6 H6 no N 12 . 6858 UDP 13 . SING C1' C2' no N 13 . 6858 UDP 14 . SING C1' O4' no N 14 . 6858 UDP 15 . SING C1' H1' no N 15 . 6858 UDP 16 . SING C2' O2' no N 16 . 6858 UDP 17 . SING C2' C3' no N 17 . 6858 UDP 18 . SING C2' H2' no N 18 . 6858 UDP 19 . SING O2' HO2' no N 19 . 6858 UDP 20 . SING C3' C4' no N 20 . 6858 UDP 21 . SING C3' O3' no N 21 . 6858 UDP 22 . SING C3' H3' no N 22 . 6858 UDP 23 . SING C4' O4' no N 23 . 6858 UDP 24 . SING C4' C5' no N 24 . 6858 UDP 25 . SING C4' H4' no N 25 . 6858 UDP 26 . SING O3' HO3' no N 26 . 6858 UDP 27 . SING C5' O5' no N 27 . 6858 UDP 28 . SING C5' H5'1 no N 28 . 6858 UDP 29 . SING C5' H5'2 no N 29 . 6858 UDP 30 . SING O5' PA no N 30 . 6858 UDP 31 . DOUB PA O1A no N 31 . 6858 UDP 32 . SING PA O2A no N 32 . 6858 UDP 33 . SING PA O3A no N 33 . 6858 UDP 34 . SING O2A HOA2 no N 34 . 6858 UDP 35 . SING O3A PB no N 35 . 6858 UDP 36 . DOUB PB O1B no N 36 . 6858 UDP 37 . SING PB O2B no N 37 . 6858 UDP 38 . SING PB O3B no N 38 . 6858 UDP 39 . SING O2B HOB2 no N 39 . 6858 UDP 40 . SING O3B HOB3 no N 40 . 6858 UDP stop_ save_ save_chem_comp_AMU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AMU _Chem_comp.Entry_ID 6858 _Chem_comp.ID AMU _Chem_comp.Provenance . _Chem_comp.Name 'BETA-N-ACETYLMURAMIC ACID' _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code AMU _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 AMU _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 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _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 1D0K _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 Tue Sep 6 11:06:24 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 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 6858 AMU C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6858 AMU C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6858 AMU C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 6858 AMU InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11-/m1/s1 InChI InChI 1.03 6858 AMU MNLRQHMNZILYPY-YVNCZSHWSA-N InChIKey InChI 1.03 6858 AMU O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 6858 AMU 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 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 6858 AMU '(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6858 AMU 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 . . R 0 . . . . no no . . . . 3.559 . 20.977 . 11.230 . -1.394 0.451 -1.565 1 . 6858 AMU C2 . C2 . . C . . R 0 . . . . no no . . . . 3.379 . 22.460 . 11.489 . -0.851 -0.137 -0.260 2 . 6858 AMU C3 . C3 . . C . . R 0 . . . . no no . . . . 4.663 . 23.332 . 11.476 . 0.660 0.106 -0.194 3 . 6858 AMU C4 . C4 . . C . . S 0 . . . . no no . . . . 5.710 . 22.651 . 12.360 . 1.304 -0.434 -1.475 4 . 6858 AMU C5 . C5 . . C . . R 0 . . . . no no . . . . 5.882 . 21.162 . 11.889 . 0.598 0.179 -2.686 5 . 6858 AMU C6 . C6 . . C . . N 0 . . . . no no . . . . 6.885 . 20.387 . 12.722 . 1.255 -0.329 -3.971 6 . 6858 AMU C7 . C7 . . C . . N 0 . . . . no no . . . . 1.372 . 23.564 . 10.510 . -2.647 -0.011 1.381 7 . 6858 AMU C8 . C8 . . C . . N 0 . . . . no no . . . . 0.806 . 24.014 . 9.177 . -3.324 0.652 2.553 8 . 6858 AMU C9 . C9 . . C . . R 0 . . . . no no . . . . 3.954 . 25.666 . 11.141 . 1.409 0.416 1.952 9 . 6858 AMU C10 . C10 . . C . . N 0 . . . . no no . . . . 2.819 . 26.554 . 11.635 . 1.262 -0.218 3.310 10 . 6858 AMU C11 . C11 . . C . . N 0 . . . . no no . . . . 5.212 . 26.479 . 10.864 . 2.814 1.006 1.814 11 . 6858 AMU O1 . O1 . . O . . N 0 . . . . no no . . . . 2.357 . 20.350 . 11.634 . -2.808 0.252 -1.623 12 . 6858 AMU O3 . O3 . . O . . N 0 . . . . no no . . . . 4.174 . 24.560 . 12.027 . 1.205 -0.570 0.939 13 . 6858 AMU O4 . O4 . . O . . N 0 . . . . no no . . . . 6.956 . 23.349 . 12.359 . 2.689 -0.084 -1.499 14 . 6858 AMU O5 . O5 . . O . . N 0 . . . . no no . . . . 4.635 . 20.485 . 11.999 . -0.779 -0.190 -2.681 15 . 6858 AMU O6 . O6 . . O . . N 0 . . . . no no . . . . 6.259 . 20.015 . 13.938 . 0.596 0.242 -5.102 16 . 6858 AMU O7 . O7 . . O . . N 0 . . . . no no . . . . 0.790 . 23.733 . 11.583 . -3.126 -1.011 0.891 17 . 6858 AMU O10 . O10 . . O . . N 0 . . . . no no . . . . 2.407 . 27.485 . 10.945 . 1.009 -1.396 3.402 18 . 6858 AMU O11 . O11 . . O . . N 0 . . . . no yes . . . . 2.281 . 26.213 . 12.804 . 1.412 0.523 4.418 19 . 6858 AMU N2 . N2 . . N . . N 0 . . . . no no . . . . 2.566 . 22.994 . 10.414 . -1.509 0.507 0.878 20 . 6858 AMU H1 . H1 . . H . . N 0 . . . . no no . . . . 3.779 . 20.777 . 10.155 . -1.176 1.519 -1.597 21 . 6858 AMU H2 . H2 . . H . . N 0 . . . . no no . . . . 2.949 . 22.513 . 12.516 . -1.046 -1.209 -0.235 22 . 6858 AMU H3 . H3 . . H . . N 0 . . . . no no . . . . 5.156 . 23.484 . 10.487 . 0.855 1.175 -0.110 23 . 6858 AMU H4 . H4 . . H . . N 0 . . . . no no . . . . 5.352 . 22.667 . 13.415 . 1.202 -1.519 -1.505 24 . 6858 AMU H5 . H5 . . H . . N 0 . . . . no no . . . . 6.250 . 21.206 . 10.837 . 0.682 1.265 -2.642 25 . 6858 AMU H61 . H61 . . H . . N 0 . . . . no no . . . . 7.314 . 19.515 . 12.175 . 2.307 -0.043 -3.979 26 . 6858 AMU H62 . H62 . . H . . N 0 . . . . no no . . . . 7.835 . 20.948 . 12.882 . 1.174 -1.416 -4.014 27 . 6858 AMU H81 . H81 . . H . . N 0 . . . . no no . . . . 1.332 . 23.861 . 8.206 . -4.222 0.093 2.817 28 . 6858 AMU H82 . H82 . . H . . N 0 . . . . no no . . . . -0.209 . 23.563 . 9.078 . -2.643 0.668 3.404 29 . 6858 AMU H83 . H83 . . H . . N 0 . . . . no no . . . . 0.578 . 25.102 . 9.263 . -3.596 1.673 2.285 30 . 6858 AMU H9 . H9 . . H . . N 0 . . . . no no . . . . 3.652 . 25.221 . 10.163 . 0.670 1.209 1.840 31 . 6858 AMU H111 . H111 . . H . . N 0 . . . . no no . . . . 6.042 . 25.829 . 10.502 . 3.554 0.216 1.941 32 . 6858 AMU H112 . H112 . . H . . N 0 . . . . no no . . . . 5.010 . 27.316 . 10.156 . 2.925 1.452 0.825 33 . 6858 AMU H113 . H113 . . H . . N 0 . . . . no no . . . . 5.517 . 27.076 . 11.754 . 2.964 1.770 2.576 34 . 6858 AMU HO1 . HO1 . . H . . N 0 . . . . no no . . . . 2.469 . 19.420 . 11.471 . -3.111 0.642 -2.454 35 . 6858 AMU HO4 . HO4 . . H . . N 0 . . . . no no . . . . 7.606 . 22.926 . 12.907 . 3.054 -0.443 -2.319 36 . 6858 AMU HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.887 . 19.529 . 14.459 . 1.040 -0.103 -5.888 37 . 6858 AMU HO11 . HO11 . . H . . N 0 . . . . no no . . . . 1.573 . 26.766 . 13.112 . 1.318 0.116 5.290 38 . 6858 AMU HN2 . HN2 . . H . . N 0 . . . . no no . . . . 2.881 . 22.964 . 9.444 . -1.126 1.308 1.270 39 . 6858 AMU 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 . 6858 AMU 2 . SING C1 O1 no N 2 . 6858 AMU 3 . SING C1 O5 no N 3 . 6858 AMU 4 . SING C1 H1 no N 4 . 6858 AMU 5 . SING C2 C3 no N 5 . 6858 AMU 6 . SING C2 N2 no N 6 . 6858 AMU 7 . SING C2 H2 no N 7 . 6858 AMU 8 . SING C3 C4 no N 8 . 6858 AMU 9 . SING C3 O3 no N 9 . 6858 AMU 10 . SING C3 H3 no N 10 . 6858 AMU 11 . SING C4 C5 no N 11 . 6858 AMU 12 . SING C4 O4 no N 12 . 6858 AMU 13 . SING C4 H4 no N 13 . 6858 AMU 14 . SING C5 C6 no N 14 . 6858 AMU 15 . SING C5 O5 no N 15 . 6858 AMU 16 . SING C5 H5 no N 16 . 6858 AMU 17 . SING C6 O6 no N 17 . 6858 AMU 18 . SING C6 H61 no N 18 . 6858 AMU 19 . SING C6 H62 no N 19 . 6858 AMU 20 . SING C7 C8 no N 20 . 6858 AMU 21 . DOUB C7 O7 no N 21 . 6858 AMU 22 . SING C7 N2 no N 22 . 6858 AMU 23 . SING C8 H81 no N 23 . 6858 AMU 24 . SING C8 H82 no N 24 . 6858 AMU 25 . SING C8 H83 no N 25 . 6858 AMU 26 . SING C9 C10 no N 26 . 6858 AMU 27 . SING C9 C11 no N 27 . 6858 AMU 28 . SING C9 O3 no N 28 . 6858 AMU 29 . SING C9 H9 no N 29 . 6858 AMU 30 . DOUB C10 O10 no N 30 . 6858 AMU 31 . SING C10 O11 no N 31 . 6858 AMU 32 . SING C11 H111 no N 32 . 6858 AMU 33 . SING C11 H112 no N 33 . 6858 AMU 34 . SING C11 H113 no N 34 . 6858 AMU 35 . SING O1 HO1 no N 35 . 6858 AMU 36 . SING O4 HO4 no N 36 . 6858 AMU 37 . SING O6 HO6 no N 37 . 6858 AMU 38 . SING O11 HO11 no N 38 . 6858 AMU 39 . SING N2 HN2 no N 39 . 6858 AMU stop_ save_ save_chem_comp_DGN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGN _Chem_comp.Entry_ID 6858 _Chem_comp.ID DGN _Chem_comp.Provenance . _Chem_comp.Name D-GLUTAMINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DGN _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 Q _Chem_comp.Three_letter_code DGN _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 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 1B74 _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 Tue Sep 6 11:07:41 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 C(CC(=O)N)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6858 DGN C(CC(=O)N)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6858 DGN InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 6858 DGN N[C@H](CCC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6858 DGN N[CH](CCC(N)=O)C(O)=O SMILES CACTVS 3.341 6858 DGN O=C(N)CCC(N)C(=O)O SMILES ACDLabs 10.04 6858 DGN ZDXPYRJPNDTMRX-GSVOUGTGSA-N InChIKey InChI 1.03 6858 DGN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6858 DGN D-glutamine 'SYSTEMATIC NAME' ACDLabs 10.04 6858 DGN 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 . . . . 22.834 . 33.480 . 29.804 . 1.852 -0.150 -1.124 1 . 6858 DGN CA . CA . . C . . R 0 . . . . no no . . . . 22.324 . 33.590 . 28.511 . 0.511 0.450 -1.103 2 . 6858 DGN C . C . . C . . N 0 . . . . no no . . . . 21.840 . 32.263 . 28.066 . -0.249 0.021 -2.330 3 . 6858 DGN O . O . . O . . N 0 . . . . no no . . . . 21.313 . 32.123 . 26.945 . -0.022 -1.050 -2.839 4 . 6858 DGN OXT . OXT . . O . . N 0 . . . . no yes . . . . 21.973 . 31.279 . 28.810 . -1.180 0.831 -2.859 5 . 6858 DGN CB . CB . . C . . N 0 . . . . no no . . . . 21.251 . 34.601 . 28.529 . -0.235 -0.013 0.148 6 . 6858 DGN CG . CG . . C . . N 0 . . . . no no . . . . 21.763 . 35.903 . 29.131 . 0.537 0.421 1.394 7 . 6858 DGN CD . CD . . C . . N 0 . . . . no no . . . . 20.648 . 36.832 . 29.130 . -0.198 -0.035 2.627 8 . 6858 DGN OE1 . OE1 . . O . . N 0 . . . . no no . . . . 19.488 . 36.396 . 28.937 . -1.238 -0.649 2.520 9 . 6858 DGN NE2 . NE2 . . N . . N 0 . . . . no no . . . . 21.012 . 38.127 . 29.358 . 0.299 0.237 3.850 10 . 6858 DGN H . H . . H . . N 0 . . . . no no . . . . 23.167 . 34.394 . 30.110 . 2.267 0.097 -2.010 11 . 6858 DGN H2 . H2 . . H . . N 0 . . . . no yes . . . . 23.553 . 32.760 . 29.877 . 1.721 -1.150 -1.134 12 . 6858 DGN HA . HA . . H . . N 0 . . . . no no . . . . 23.105 . 33.918 . 27.786 . 0.600 1.536 -1.091 13 . 6858 DGN HXT . HXT . . H . . N 0 . . . . no yes . . . . 21.662 . 30.427 . 28.524 . -1.669 0.556 -3.647 14 . 6858 DGN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 20.808 . 34.756 . 27.517 . -1.230 0.431 0.164 15 . 6858 DGN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 20.339 . 34.230 . 29.052 . -0.324 -1.100 0.136 16 . 6858 DGN HG2 . HG2 . . H . . N 0 . . . . no no . . . . 22.223 . 35.770 . 30.137 . 1.532 -0.024 1.379 17 . 6858 DGN HG3 . HG3 . . H . . N 0 . . . . no no . . . . 22.667 . 36.300 . 28.613 . 0.626 1.507 1.406 18 . 6858 DGN HE21 . HE21 . . H . . N 0 . . . . no no . . . . 21.955 . 38.481 . 29.515 . -0.173 -0.057 4.643 19 . 6858 DGN HE22 . HE22 . . H . . N 0 . . . . no no . . . . 20.228 . 38.779 . 29.357 . 1.132 0.727 3.936 20 . 6858 DGN 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 . 6858 DGN 2 . SING N H no N 2 . 6858 DGN 3 . SING N H2 no N 3 . 6858 DGN 4 . SING CA C no N 4 . 6858 DGN 5 . SING CA CB no N 5 . 6858 DGN 6 . SING CA HA no N 6 . 6858 DGN 7 . DOUB C O no N 7 . 6858 DGN 8 . SING C OXT no N 8 . 6858 DGN 9 . SING OXT HXT no N 9 . 6858 DGN 10 . SING CB CG no N 10 . 6858 DGN 11 . SING CB HB2 no N 11 . 6858 DGN 12 . SING CB HB3 no N 12 . 6858 DGN 13 . SING CG CD no N 13 . 6858 DGN 14 . SING CG HG2 no N 14 . 6858 DGN 15 . SING CG HG3 no N 15 . 6858 DGN 16 . DOUB CD OE1 no N 16 . 6858 DGN 17 . SING CD NE2 no N 17 . 6858 DGN 18 . SING NE2 HE21 no N 18 . 6858 DGN 19 . SING NE2 HE22 no N 19 . 6858 DGN stop_ save_ save_chem_comp_KCX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KCX _Chem_comp.Entry_ID 6858 _Chem_comp.ID KCX _Chem_comp.Provenance . _Chem_comp.Name 'LYSINE NZ-CARBOXYLIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code KCX _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 LCX _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code KCX _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 LYS _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 'C7 H14 N2 O4' _Chem_comp.Formula_weight 190.197 _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 Tue Sep 6 11:08:39 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 C(CCNC(=O)O)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6858 KCX C(CCNC(=O)O)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6858 KCX InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1 InChI InChI 1.03 6858 KCX N[C@@H](CCCCNC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 6858 KCX N[CH](CCCCNC(O)=O)C(O)=O SMILES CACTVS 3.370 6858 KCX O=C(O)NCCCCC(C(=O)O)N SMILES ACDLabs 12.01 6858 KCX PWIKLEYMFKCERQ-YFKPBYRVSA-N InChIKey InChI 1.03 6858 KCX 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-azanyl-6-(carboxyamino)hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6858 KCX N~6~-carboxy-L-lysine 'SYSTEMATIC NAME' ACDLabs 12.01 6858 KCX 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 . . . . 28.297 . 43.219 . 28.304 . 2.900 1.778 -0.231 1 . 6858 KCX CA . CA . . C . . S 0 . . . . no no . . . . 28.033 . 43.246 . 29.739 . 2.869 0.442 0.381 2 . 6858 KCX CB . CB . . C . . N 0 . . . . no no . . . . 28.898 . 42.210 . 30.463 . 1.664 -0.335 -0.154 3 . 6858 KCX CG . CG . . C . . N 0 . . . . no no . . . . 30.392 . 42.529 . 30.442 . 0.373 0.349 0.301 4 . 6858 KCX CD . CD . . C . . N 0 . . . . no no . . . . 31.247 . 41.414 . 31.032 . -0.831 -0.428 -0.233 5 . 6858 KCX CE . CE . . C . . N 0 . . . . no no . . . . 31.119 . 41.272 . 32.558 . -2.122 0.256 0.221 6 . 6858 KCX NZ . NZ . . N . . N 0 . . . . no no . . . . 31.474 . 42.493 . 33.271 . -3.276 -0.489 -0.290 7 . 6858 KCX C . C . . C . . N 0 . . . . no no . . . . 28.255 . 44.585 . 30.407 . 4.136 -0.298 0.038 8 . 6858 KCX O . O . . O . . N 0 . . . . no no . . . . 29.057 . 45.407 . 29.944 . 4.803 0.052 -0.907 9 . 6858 KCX CX . CX . . C . . N 0 . . . . no no . . . . 32.717 . 42.877 . 33.540 . -4.526 -0.068 -0.014 10 . 6858 KCX OXT . OXT . . O . . N 0 . . . . no yes . . . . 27.523 . 44.799 . 31.496 . 4.524 -1.345 0.782 11 . 6858 KCX OQ1 . OQ1 . . O . . N 0 . . . . no no . . . . 33.696 . 42.103 . 33.423 . -4.696 0.929 0.660 12 . 6858 KCX OQ2 . OQ2 . . O . . N 0 . . . . no no . . . . 32.933 . 44.005 . 33.974 . -5.586 -0.752 -0.484 13 . 6858 KCX H . H . . H . . N 0 . . . . no no . . . . 27.725 . 43.900 . 27.847 . 2.976 1.714 -1.235 14 . 6858 KCX HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 29.261 . 43.428 . 28.139 . 2.091 2.317 0.037 15 . 6858 KCX HA . HA . . H . . N 0 . . . . no no . . . . 26.960 . 43.017 . 29.822 . 2.787 0.540 1.463 16 . 6858 KCX HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.573 . 42.169 . 31.513 . 1.700 -0.357 -1.243 17 . 6858 KCX HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.750 . 41.238 . 29.969 . 1.690 -1.355 0.231 18 . 6858 KCX HG2 . HG2 . . H . . N 0 . . . . no no . . . . 30.698 . 42.683 . 29.397 . 0.338 0.370 1.390 19 . 6858 KCX HG3 . HG3 . . H . . N 0 . . . . no no . . . . 30.559 . 43.442 . 31.033 . 0.347 1.368 -0.083 20 . 6858 KCX HD2 . HD2 . . H . . N 0 . . . . no no . . . . 30.932 . 40.465 . 30.574 . -0.796 -0.450 -1.322 21 . 6858 KCX HD3 . HD3 . . H . . N 0 . . . . no no . . . . 32.299 . 41.632 . 30.798 . -0.806 -1.448 0.151 22 . 6858 KCX HE2 . HE2 . . H . . N 0 . . . . no no . . . . 30.075 . 41.022 . 32.797 . -2.158 0.277 1.311 23 . 6858 KCX HE3 . HE3 . . H . . N 0 . . . . no no . . . . 31.793 . 40.469 . 32.889 . -2.148 1.275 -0.163 24 . 6858 KCX HZ . HZ . . H . . N 0 . . . . no no . . . . 30.729 . 43.084 . 33.580 . -3.140 -1.284 -0.828 25 . 6858 KCX HXT . HXT . . H . . N 0 . . . . no yes . . . . 27.716 . 45.662 . 31.844 . 5.344 -1.788 0.524 26 . 6858 KCX HQ2 . HQ2 . . H . . N 0 . . . . no no . . . . 33.860 . 44.102 . 34.157 . -6.463 -0.412 -0.259 27 . 6858 KCX 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 . 6858 KCX 2 . SING N H no N 2 . 6858 KCX 3 . SING N HN2 no N 3 . 6858 KCX 4 . SING CA CB no N 4 . 6858 KCX 5 . SING CA C no N 5 . 6858 KCX 6 . SING CA HA no N 6 . 6858 KCX 7 . SING CB CG no N 7 . 6858 KCX 8 . SING CB HB2 no N 8 . 6858 KCX 9 . SING CB HB3 no N 9 . 6858 KCX 10 . SING CG CD no N 10 . 6858 KCX 11 . SING CG HG2 no N 11 . 6858 KCX 12 . SING CG HG3 no N 12 . 6858 KCX 13 . SING CD CE no N 13 . 6858 KCX 14 . SING CD HD2 no N 14 . 6858 KCX 15 . SING CD HD3 no N 15 . 6858 KCX 16 . SING CE NZ no N 16 . 6858 KCX 17 . SING CE HE2 no N 17 . 6858 KCX 18 . SING CE HE3 no N 18 . 6858 KCX 19 . SING NZ CX no N 19 . 6858 KCX 20 . SING NZ HZ no N 20 . 6858 KCX 21 . DOUB C O no N 21 . 6858 KCX 22 . SING C OXT no N 22 . 6858 KCX 23 . DOUB CX OQ1 no N 23 . 6858 KCX 24 . SING CX OQ2 no N 24 . 6858 KCX 25 . SING OXT HXT no N 25 . 6858 KCX 26 . SING OQ2 HQ2 no N 26 . 6858 KCX stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6858 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _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 DAL _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 Tue Sep 6 11:09:35 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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6858 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6858 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6858 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6858 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6858 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6858 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6858 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6858 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6858 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6858 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6858 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6858 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6858 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6858 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6858 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6858 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6858 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6858 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6858 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6858 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6858 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6858 DAL 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 . 6858 DAL 2 . SING N H no N 2 . 6858 DAL 3 . SING N H2 no N 3 . 6858 DAL 4 . SING CA CB no N 4 . 6858 DAL 5 . SING CA C no N 5 . 6858 DAL 6 . SING CA HA no N 6 . 6858 DAL 7 . SING CB HB1 no N 7 . 6858 DAL 8 . SING CB HB2 no N 8 . 6858 DAL 9 . SING CB HB3 no N 9 . 6858 DAL 10 . DOUB C O no N 10 . 6858 DAL 11 . SING C OXT no N 11 . 6858 DAL 12 . SING OXT HXT no N 12 . 6858 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_UYPbound _Sample.Sf_category sample _Sample.Sf_framecode UYPbound _Sample.Entry_ID 6858 _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 . 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 UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala '[U-13C; U-15N]' . . 2 $UYP . ligand 0.8 . . mM . . . . 6858 1 2 'peptidoglycan associated lipoprotein' . . . 1 $PAL . protein 0.8 . . mM . . . . 6858 1 3 NaCl . . . . . . . 50 . . mM . . . . 6858 1 4 PO4 . . . . . . . 50 . . mM . . . . 6858 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6858 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50 mM NaCl, 50 mM PO4' 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 6.7 0.1 pH 6858 1 temperature 298 1 K 6858 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer _NMR_spectrometer.Entry_ID 6858 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6858 _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 CBCACONH no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 2 HNCACB no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 3 'HNCO on 15C/13N-labeled pal' no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 4 '13C/15N-labeled uyp sample' no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 5 HCCHTOCSY no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 6 2D-TOCSY no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 7 'C13-HSQC on mixed 15C/13N-labeled uyp and unlabeled pal' no . . . . . . . . . . 1 $UYPbound . . . 1 $conditions_1 . . . 1 $spectrometer . . . . . . . . . . . . . . . . 6858 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6858 _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 water protons . . . . ppm 4.8 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6858 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_UYP_bound _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode UYP_bound _Assigned_chem_shift_list.Entry_ID 6858 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.4 _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 'UDP-N-acetylmuramyl-L-Ala-D-Glu-m-Dap-D-Ala-D-Ala alone' _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 $UYPbound isotropic 6858 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 . 2 2 1 1 UDP C5 C 13 105.5 0.3 . 1 . . . . 1 UDP C5 . 6858 1 2 . 2 2 1 1 UDP H5 H 1 5.97 0.03 . 1 . . . . 1 UDP H5 . 6858 1 3 . 2 2 1 1 UDP C6 C 13 144.2 0.3 . 1 . . . . 1 UDP C6 . 6858 1 4 . 2 2 1 1 UDP H6 H 1 7.96 0.03 . 1 . . . . 1 UDP H6 . 6858 1 5 . 2 2 1 1 UDP C1' C 13 91.4 0.3 . 1 . . . . 1 UDP C1' . 6858 1 6 . 2 2 1 1 UDP H1' H 1 5.98 0.03 . 1 . . . . 1 UDP H1' . 6858 1 7 . 2 2 1 1 UDP C2' C 13 76.2 0.3 . 1 . . . . 1 UDP C2' . 6858 1 8 . 2 2 1 1 UDP H2' H 1 4.37 0.03 . 1 . . . . 1 UDP H2' . 6858 1 9 . 2 2 1 1 UDP C3' C 13 72.5 0.3 . 1 . . . . 1 UDP C3' . 6858 1 10 . 2 2 1 1 UDP H3' H 1 4.36 0.03 . 1 . . . . 1 UDP H3' . 6858 1 11 . 2 2 1 1 UDP C4' C 13 86.0 0.3 . 1 . . . . 1 UDP C4' . 6858 1 12 . 2 2 1 1 UDP H4' H 1 4.28 0.03 . 1 . . . . 1 UDP H4' . 6858 1 13 . 2 2 1 1 UDP C5' C 13 67.8 0.3 . 1 . . . . 1 UDP C5' . 6858 1 14 . 2 2 1 1 UDP H5' H 1 4.19 0.03 . 2 . . . . 1 UDP H5' . 6858 1 15 . 2 2 1 1 UDP H5'' H 1 4.19 0.03 . 2 . . . . 1 UDP H5'' . 6858 1 16 . 2 2 2 2 AMU C1 C 13 97.4 0.3 . 1 . . . . 2 AMU C1 . 6858 1 17 . 2 2 2 2 AMU H1 H 1 5.47 0.03 . 1 . . . . 2 AMU H1 . 6858 1 18 . 2 2 2 2 AMU C2 C 13 56.1 0.3 . 1 . . . . 2 AMU C2 . 6858 1 19 . 2 2 2 2 AMU H2 H 1 4.13 0.03 . 1 . . . . 2 AMU H2 . 6858 1 20 . 2 2 2 2 AMU N2 N 15 121.8 0.4 . 1 . . . . 2 AMU N2 . 6858 1 21 . 2 2 2 2 AMU HN2 H 1 8.49 0.03 . 1 . . . . 2 AMU H2 . 6858 1 22 . 2 2 2 2 AMU C3 C 13 82.7 0.3 . 1 . . . . 2 AMU C3 . 6858 1 23 . 2 2 2 2 AMU H3 H 1 3.79 0.03 . 1 . . . . 2 AMU H3 . 6858 1 24 . 2 2 2 2 AMU C4 C 13 70.8 0.3 . 1 . . . . 2 AMU C4 . 6858 1 25 . 2 2 2 2 AMU H4 H 1 3.65 0.03 . 1 . . . . 2 AMU H4 . 6858 1 26 . 2 2 2 2 AMU C5 C 13 75.8 0.3 . 1 . . . . 2 AMU C5 . 6858 1 27 . 2 2 2 2 AMU H5 H 1 3.95 0.03 . 1 . . . . 2 AMU H5 . 6858 1 28 . 2 2 2 2 AMU C6 C 13 63.2 0.3 . 1 . . . . 2 AMU C6 . 6858 1 29 . 2 2 2 2 AMU H61 H 1 3.86 0.03 . 2 . . . . 2 AMU H61 . 6858 1 30 . 2 2 2 2 AMU H62 H 1 3.86 0.03 . 2 . . . . 2 AMU H62 . 6858 1 31 . 2 2 2 2 AMU C7 C 13 176.9 0.3 . 1 . . . . 2 AMU C7 . 6858 1 32 . 2 2 2 2 AMU C8 C 13 25.0 0.3 . 1 . . . . 2 AMU C8 . 6858 1 33 . 2 2 2 2 AMU H8 H 1 2.02 0.03 . 2 . . . . 2 AMU H8 . 6858 1 34 . 2 2 2 2 AMU C9 C 13 80.8 0.3 . 1 . . . . 2 AMU C9 . 6858 1 35 . 2 2 2 2 AMU H9 H 1 4.23 0.03 . 1 . . . . 2 AMU H9 . 6858 1 36 . 2 2 2 2 AMU C10 C 13 178.4 0.3 . 1 . . . . 2 AMU C10 . 6858 1 37 . 2 2 2 2 AMU C11 C 13 21.5 0.3 . 1 . . . . 2 AMU C11 . 6858 1 38 . 2 2 2 2 AMU H11 H 1 1.42 0.03 . 2 . . . . 2 AMU H11 . 6858 1 39 . 2 2 3 3 ALA H H 1 7.94 0.03 . 1 . . . . 3 ALA H . 6858 1 40 . 2 2 3 3 ALA HA H 1 4.34 0.03 . 1 . . . . 3 ALA HA . 6858 1 41 . 2 2 3 3 ALA HB1 H 1 1.47 0.03 . 1 . . . . 3 ALA HB . 6858 1 42 . 2 2 3 3 ALA HB2 H 1 1.47 0.03 . 1 . . . . 3 ALA HB . 6858 1 43 . 2 2 3 3 ALA HB3 H 1 1.47 0.03 . 1 . . . . 3 ALA HB . 6858 1 44 . 2 2 3 3 ALA C C 13 176.5 0.3 . 1 . . . . 3 ALA C . 6858 1 45 . 2 2 3 3 ALA CA C 13 52.3 0.3 . 1 . . . . 3 ALA CA . 6858 1 46 . 2 2 3 3 ALA CB C 13 20.2 0.3 . 1 . . . . 3 ALA CB . 6858 1 47 . 2 2 3 3 ALA N N 15 122.7 0.4 . 1 . . . . 3 ALA N . 6858 1 48 . 2 2 4 4 DGN H H 1 7.98 0.03 . 1 . . . . 4 DGN H . 6858 1 49 . 2 2 4 4 DGN HA H 1 4.16 0.03 . 1 . . . . 4 DGN HA . 6858 1 50 . 2 2 4 4 DGN HB2 H 1 1.96 0.03 . 2 . . . . 4 DGN HB2 . 6858 1 51 . 2 2 4 4 DGN HB3 H 1 1.74 0.03 . 2 . . . . 4 DGN HB3 . 6858 1 52 . 2 2 4 4 DGN HG2 H 1 2.19 0.03 . 2 . . . . 4 DGN HG2 . 6858 1 53 . 2 2 4 4 DGN HG3 H 1 2.08 0.03 . 2 . . . . 4 DGN HG3 . 6858 1 54 . 2 2 4 4 DGN C C 13 177.5 0.3 . 1 . . . . 4 DGN C . 6858 1 55 . 2 2 4 4 DGN CA C 13 57.2 0.3 . 1 . . . . 4 DGN CA . 6858 1 56 . 2 2 4 4 DGN CB C 13 30.6 0.3 . 1 . . . . 4 DGN CB . 6858 1 57 . 2 2 4 4 DGN CG C 13 34.0 0.3 . 1 . . . . 4 DGN CG . 6858 1 58 . 2 2 4 4 DGN N N 15 124.0 0.4 . 1 . . . . 4 DGN N . 6858 1 59 . 2 2 5 5 KCX H H 1 7.86 0.03 . 1 . . . . 5 KCX H . 6858 1 60 . 2 2 5 5 KCX HA H 1 3.10 0.03 . 1 . . . . 5 KCX HA . 6858 1 61 . 2 2 5 5 KCX HB2 H 1 1.40 0.03 . 2 . . . . 5 KCX HB2 . 6858 1 62 . 2 2 5 5 KCX HB3 H 1 1.17 0.03 . 2 . . . . 5 KCX HB3 . 6858 1 63 . 2 2 5 5 KCX HD2 H 1 1.39 0.03 . 2 . . . . 5 KCX HD2 . 6858 1 64 . 2 2 5 5 KCX HD3 H 1 0.74 0.03 . 2 . . . . 5 KCX HD3 . 6858 1 65 . 2 2 5 5 KCX HE H 1 3.98 0.03 . 1 . . . . 5 KCX HE . 6858 1 66 . 2 2 5 5 KCX HZ H 1 7.51 0.03 . 2 . . . . 5 KCX HZ . 6858 1 67 . 2 2 5 5 KCX C C 13 175.1 0.3 . 1 . . . . 5 KCX C . 6858 1 68 . 2 2 5 5 KCX CA C 13 58.7 0.3 . 1 . . . . 5 KCX CA . 6858 1 69 . 2 2 5 5 KCX CB C 13 32.8 0.3 . 1 . . . . 5 KCX CB . 6858 1 70 . 2 2 5 5 KCX CG C 13 26.1 0.3 . 1 . . . . 5 KCX CG . 6858 1 71 . 2 2 5 5 KCX CD C 13 32.07 0.3 . 1 . . . . 5 KCX CD . 6858 1 72 . 2 2 5 5 KCX CE C 13 56.91 0.3 . 1 . . . . 5 KCX CE . 6858 1 73 . 2 2 5 5 KCX N N 15 128.5 0.4 . 1 . . . . 5 KCX N . 6858 1 74 . 2 2 5 5 KCX NZ N 15 108.1 0.4 . 1 . . . . 5 KCX NZ . 6858 1 75 . 2 2 6 6 DAL H H 1 7.53 0.03 . 1 . . . . 6 DAL H . 6858 1 76 . 2 2 6 6 DAL HA H 1 4.42 0.03 . 1 . . . . 6 DAL HA . 6858 1 77 . 2 2 6 6 DAL HB H 1 1.28 0.03 . 2 . . . . 6 DAL HB . 6858 1 78 . 2 2 6 6 DAL C C 13 175.7 0.3 . 1 . . . . 6 DAL C . 6858 1 79 . 2 2 6 6 DAL CA C 13 51.6 0.3 . 1 . . . . 6 DAL CA . 6858 1 80 . 2 2 6 6 DAL CB C 13 20.7 0.3 . 1 . . . . 6 DAL CB . 6858 1 81 . 2 2 6 6 DAL N N 15 117.6 0.4 . 1 . . . . 6 DAL N . 6858 1 82 . 2 2 7 7 DAL H H 1 8.10 0.03 . 1 . . . . 7 DAL H . 6858 1 83 . 2 2 7 7 DAL HA H 1 3.97 0.03 . 1 . . . . 7 DAL HA . 6858 1 84 . 2 2 7 7 DAL HB H 1 1.11 0.03 . 2 . . . . 7 DAL HB . 6858 1 85 . 2 2 7 7 DAL CA C 13 53.6 0.3 . 1 . . . . 7 DAL CA . 6858 1 86 . 2 2 7 7 DAL CB C 13 20.3 0.3 . 1 . . . . 7 DAL CB . 6858 1 87 . 2 2 7 7 DAL N N 15 131.0 0.4 . 1 . . . . 7 DAL N . 6858 1 stop_ save_