data_36166 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36166 _Entry.Title ; Solution structure of H-RasT35S mutant protein in complex with KBFM123 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-15 _Entry.Accession_date 2018-10-01 _Entry.Last_release_date 2018-10-01 _Entry.Original_release_date 2018-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36166 stop_ 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.ORCID _Entry_author.Entry_ID 1 S. Matsumoto S. . . . 36166 2 Y. Hayashi Y. . . . 36166 3 T. Hiraga T. . . . 36166 4 K. Matsuo K. . . . 36166 5 T. Kataoka T. . . . 36166 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cancer . 36166 Complex . 36166 Inhibitor . 36166 ONCOPROTEIN . 36166 'Small GTPases' . 36166 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36166 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 5 36166 '1H chemical shifts' 23 36166 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 . . 2018-12-07 . original BMRB . 36166 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ZC6 . 36166 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36166 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.8b00680 _Citation.PubMed_ID 30141910 _Citation.Full_citation . _Citation.Title ; Molecular Basis for Allosteric Inhibition of GTP-Bound H-Ras Protein by a Small-Molecule Compound Carrying a Naphthalene Ring ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 57 _Citation.Journal_issue 36 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 1520-4995 _Citation.Journal_CSD 0033 _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 . _Citation.Page_last . _Citation.Year 2018 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Matsumoto S. . . . 36166 1 2 T. Hiraga T. . . . 36166 1 3 Y. Hayashi Y. . . . 36166 1 4 Y. Yoshikawa Y. . . . 36166 1 5 C. Tsuda C. . . . 36166 1 6 M. Araki M. . . . 36166 1 7 M. Neya M. . . . 36166 1 8 F. Shima F. . . . 36166 1 9 T. Kataoka T. . . . 36166 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36166 _Assembly.ID 1 _Assembly.Name 'GTPase HRas' _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 no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36166 1 2 entity_GNP 2 $entity_GNP B A no . . . . . . 36166 1 3 entity_KBF 3 $entity_KBF C A yes . . . . . . 36166 1 4 entity_MG 4 $entity_MG D A no . . . . . . 36166 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 'metal coordination' single . 1 entity_1 1 SER 17 17 OG . 4 entity_MG 4 MG 1 1 MG . . . 17 SER . . . . 203 MG . 36166 1 2 'metal coordination' single . 2 entity_GNP 2 GNP 1 1 O1G . 4 entity_MG 4 MG 1 1 MG . . . 201 GNP . . . . 203 MG . 36166 1 3 'metal coordination' single . 2 entity_GNP 2 GNP 1 1 O2B . 4 entity_MG 4 MG 1 1 MG . . . 201 GNP . . . . 203 MG . 36166 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36166 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'GTPase HRas' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTEYKLVVVGAGGVGKSALT IQLIQNHFVDEYDPSIEDSY RKQVVIDGETCLLDILDTAG QEEYSAMRDQYMRTGEGFLC VFAINNTKSFEDIHQYREQI KRVKDSDDVPMVLVGNKCDL AARTVESRQAQDLARSYGIP YIETSAKTRQGVEDAFYTLV REIRQH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 166 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'UNP residues 1-166' _Entity.Mutation T35S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18861.166 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID H-Ras-1 na 36166 1 Ha-Ras na 36166 1 'Transforming protein p21' na 36166 1 c-H-ras na 36166 1 p21ras na 36166 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 1 MET . 36166 1 2 2 THR . 36166 1 3 3 GLU . 36166 1 4 4 TYR . 36166 1 5 5 LYS . 36166 1 6 6 LEU . 36166 1 7 7 VAL . 36166 1 8 8 VAL . 36166 1 9 9 VAL . 36166 1 10 10 GLY . 36166 1 11 11 ALA . 36166 1 12 12 GLY . 36166 1 13 13 GLY . 36166 1 14 14 VAL . 36166 1 15 15 GLY . 36166 1 16 16 LYS . 36166 1 17 17 SER . 36166 1 18 18 ALA . 36166 1 19 19 LEU . 36166 1 20 20 THR . 36166 1 21 21 ILE . 36166 1 22 22 GLN . 36166 1 23 23 LEU . 36166 1 24 24 ILE . 36166 1 25 25 GLN . 36166 1 26 26 ASN . 36166 1 27 27 HIS . 36166 1 28 28 PHE . 36166 1 29 29 VAL . 36166 1 30 30 ASP . 36166 1 31 31 GLU . 36166 1 32 32 TYR . 36166 1 33 33 ASP . 36166 1 34 34 PRO . 36166 1 35 35 SER . 36166 1 36 36 ILE . 36166 1 37 37 GLU . 36166 1 38 38 ASP . 36166 1 39 39 SER . 36166 1 40 40 TYR . 36166 1 41 41 ARG . 36166 1 42 42 LYS . 36166 1 43 43 GLN . 36166 1 44 44 VAL . 36166 1 45 45 VAL . 36166 1 46 46 ILE . 36166 1 47 47 ASP . 36166 1 48 48 GLY . 36166 1 49 49 GLU . 36166 1 50 50 THR . 36166 1 51 51 CYS . 36166 1 52 52 LEU . 36166 1 53 53 LEU . 36166 1 54 54 ASP . 36166 1 55 55 ILE . 36166 1 56 56 LEU . 36166 1 57 57 ASP . 36166 1 58 58 THR . 36166 1 59 59 ALA . 36166 1 60 60 GLY . 36166 1 61 61 GLN . 36166 1 62 62 GLU . 36166 1 63 63 GLU . 36166 1 64 64 TYR . 36166 1 65 65 SER . 36166 1 66 66 ALA . 36166 1 67 67 MET . 36166 1 68 68 ARG . 36166 1 69 69 ASP . 36166 1 70 70 GLN . 36166 1 71 71 TYR . 36166 1 72 72 MET . 36166 1 73 73 ARG . 36166 1 74 74 THR . 36166 1 75 75 GLY . 36166 1 76 76 GLU . 36166 1 77 77 GLY . 36166 1 78 78 PHE . 36166 1 79 79 LEU . 36166 1 80 80 CYS . 36166 1 81 81 VAL . 36166 1 82 82 PHE . 36166 1 83 83 ALA . 36166 1 84 84 ILE . 36166 1 85 85 ASN . 36166 1 86 86 ASN . 36166 1 87 87 THR . 36166 1 88 88 LYS . 36166 1 89 89 SER . 36166 1 90 90 PHE . 36166 1 91 91 GLU . 36166 1 92 92 ASP . 36166 1 93 93 ILE . 36166 1 94 94 HIS . 36166 1 95 95 GLN . 36166 1 96 96 TYR . 36166 1 97 97 ARG . 36166 1 98 98 GLU . 36166 1 99 99 GLN . 36166 1 100 100 ILE . 36166 1 101 101 LYS . 36166 1 102 102 ARG . 36166 1 103 103 VAL . 36166 1 104 104 LYS . 36166 1 105 105 ASP . 36166 1 106 106 SER . 36166 1 107 107 ASP . 36166 1 108 108 ASP . 36166 1 109 109 VAL . 36166 1 110 110 PRO . 36166 1 111 111 MET . 36166 1 112 112 VAL . 36166 1 113 113 LEU . 36166 1 114 114 VAL . 36166 1 115 115 GLY . 36166 1 116 116 ASN . 36166 1 117 117 LYS . 36166 1 118 118 CYS . 36166 1 119 119 ASP . 36166 1 120 120 LEU . 36166 1 121 121 ALA . 36166 1 122 122 ALA . 36166 1 123 123 ARG . 36166 1 124 124 THR . 36166 1 125 125 VAL . 36166 1 126 126 GLU . 36166 1 127 127 SER . 36166 1 128 128 ARG . 36166 1 129 129 GLN . 36166 1 130 130 ALA . 36166 1 131 131 GLN . 36166 1 132 132 ASP . 36166 1 133 133 LEU . 36166 1 134 134 ALA . 36166 1 135 135 ARG . 36166 1 136 136 SER . 36166 1 137 137 TYR . 36166 1 138 138 GLY . 36166 1 139 139 ILE . 36166 1 140 140 PRO . 36166 1 141 141 TYR . 36166 1 142 142 ILE . 36166 1 143 143 GLU . 36166 1 144 144 THR . 36166 1 145 145 SER . 36166 1 146 146 ALA . 36166 1 147 147 LYS . 36166 1 148 148 THR . 36166 1 149 149 ARG . 36166 1 150 150 GLN . 36166 1 151 151 GLY . 36166 1 152 152 VAL . 36166 1 153 153 GLU . 36166 1 154 154 ASP . 36166 1 155 155 ALA . 36166 1 156 156 PHE . 36166 1 157 157 TYR . 36166 1 158 158 THR . 36166 1 159 159 LEU . 36166 1 160 160 VAL . 36166 1 161 161 ARG . 36166 1 162 162 GLU . 36166 1 163 163 ILE . 36166 1 164 164 ARG . 36166 1 165 165 GLN . 36166 1 166 166 HIS . 36166 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 36166 1 . THR 2 2 36166 1 . GLU 3 3 36166 1 . TYR 4 4 36166 1 . LYS 5 5 36166 1 . LEU 6 6 36166 1 . VAL 7 7 36166 1 . VAL 8 8 36166 1 . VAL 9 9 36166 1 . GLY 10 10 36166 1 . ALA 11 11 36166 1 . GLY 12 12 36166 1 . GLY 13 13 36166 1 . VAL 14 14 36166 1 . GLY 15 15 36166 1 . LYS 16 16 36166 1 . SER 17 17 36166 1 . ALA 18 18 36166 1 . LEU 19 19 36166 1 . THR 20 20 36166 1 . ILE 21 21 36166 1 . GLN 22 22 36166 1 . LEU 23 23 36166 1 . ILE 24 24 36166 1 . GLN 25 25 36166 1 . ASN 26 26 36166 1 . HIS 27 27 36166 1 . PHE 28 28 36166 1 . VAL 29 29 36166 1 . ASP 30 30 36166 1 . GLU 31 31 36166 1 . TYR 32 32 36166 1 . ASP 33 33 36166 1 . PRO 34 34 36166 1 . SER 35 35 36166 1 . ILE 36 36 36166 1 . GLU 37 37 36166 1 . ASP 38 38 36166 1 . SER 39 39 36166 1 . TYR 40 40 36166 1 . ARG 41 41 36166 1 . LYS 42 42 36166 1 . GLN 43 43 36166 1 . VAL 44 44 36166 1 . VAL 45 45 36166 1 . ILE 46 46 36166 1 . ASP 47 47 36166 1 . GLY 48 48 36166 1 . GLU 49 49 36166 1 . THR 50 50 36166 1 . CYS 51 51 36166 1 . LEU 52 52 36166 1 . LEU 53 53 36166 1 . ASP 54 54 36166 1 . ILE 55 55 36166 1 . LEU 56 56 36166 1 . ASP 57 57 36166 1 . THR 58 58 36166 1 . ALA 59 59 36166 1 . GLY 60 60 36166 1 . GLN 61 61 36166 1 . GLU 62 62 36166 1 . GLU 63 63 36166 1 . TYR 64 64 36166 1 . SER 65 65 36166 1 . ALA 66 66 36166 1 . MET 67 67 36166 1 . ARG 68 68 36166 1 . ASP 69 69 36166 1 . GLN 70 70 36166 1 . TYR 71 71 36166 1 . MET 72 72 36166 1 . ARG 73 73 36166 1 . THR 74 74 36166 1 . GLY 75 75 36166 1 . GLU 76 76 36166 1 . GLY 77 77 36166 1 . PHE 78 78 36166 1 . LEU 79 79 36166 1 . CYS 80 80 36166 1 . VAL 81 81 36166 1 . PHE 82 82 36166 1 . ALA 83 83 36166 1 . ILE 84 84 36166 1 . ASN 85 85 36166 1 . ASN 86 86 36166 1 . THR 87 87 36166 1 . LYS 88 88 36166 1 . SER 89 89 36166 1 . PHE 90 90 36166 1 . GLU 91 91 36166 1 . ASP 92 92 36166 1 . ILE 93 93 36166 1 . HIS 94 94 36166 1 . GLN 95 95 36166 1 . TYR 96 96 36166 1 . ARG 97 97 36166 1 . GLU 98 98 36166 1 . GLN 99 99 36166 1 . ILE 100 100 36166 1 . LYS 101 101 36166 1 . ARG 102 102 36166 1 . VAL 103 103 36166 1 . LYS 104 104 36166 1 . ASP 105 105 36166 1 . SER 106 106 36166 1 . ASP 107 107 36166 1 . ASP 108 108 36166 1 . VAL 109 109 36166 1 . PRO 110 110 36166 1 . MET 111 111 36166 1 . VAL 112 112 36166 1 . LEU 113 113 36166 1 . VAL 114 114 36166 1 . GLY 115 115 36166 1 . ASN 116 116 36166 1 . LYS 117 117 36166 1 . CYS 118 118 36166 1 . ASP 119 119 36166 1 . LEU 120 120 36166 1 . ALA 121 121 36166 1 . ALA 122 122 36166 1 . ARG 123 123 36166 1 . THR 124 124 36166 1 . VAL 125 125 36166 1 . GLU 126 126 36166 1 . SER 127 127 36166 1 . ARG 128 128 36166 1 . GLN 129 129 36166 1 . ALA 130 130 36166 1 . GLN 131 131 36166 1 . ASP 132 132 36166 1 . LEU 133 133 36166 1 . ALA 134 134 36166 1 . ARG 135 135 36166 1 . SER 136 136 36166 1 . TYR 137 137 36166 1 . GLY 138 138 36166 1 . ILE 139 139 36166 1 . PRO 140 140 36166 1 . TYR 141 141 36166 1 . ILE 142 142 36166 1 . GLU 143 143 36166 1 . THR 144 144 36166 1 . SER 145 145 36166 1 . ALA 146 146 36166 1 . LYS 147 147 36166 1 . THR 148 148 36166 1 . ARG 149 149 36166 1 . GLN 150 150 36166 1 . GLY 151 151 36166 1 . VAL 152 152 36166 1 . GLU 153 153 36166 1 . ASP 154 154 36166 1 . ALA 155 155 36166 1 . PHE 156 156 36166 1 . TYR 157 157 36166 1 . THR 158 158 36166 1 . LEU 159 159 36166 1 . VAL 160 160 36166 1 . ARG 161 161 36166 1 . GLU 162 162 36166 1 . ILE 163 163 36166 1 . ARG 164 164 36166 1 . GLN 165 165 36166 1 . HIS 166 166 36166 1 stop_ save_ save_entity_GNP _Entity.Sf_category entity _Entity.Sf_framecode entity_GNP _Entity.Entry_ID 36166 _Entity.ID 2 _Entity.BMRB_code GNP _Entity.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID GNP _Entity.Nonpolymer_comp_label $chem_comp_GNP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 522.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 36166 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' BMRB 36166 2 GNP 'Three letter code' 36166 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 1 GNP $chem_comp_GNP 36166 2 stop_ save_ save_entity_KBF _Entity.Sf_category entity _Entity.Sf_framecode entity_KBF _Entity.Entry_ID 36166 _Entity.ID 3 _Entity.BMRB_code KBF _Entity.Name 3-oxidanyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]naphthalene-2-carboxamide _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID KBF _Entity.Nonpolymer_comp_label $chem_comp_KBF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 271.311 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 3-oxidanyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]naphthalene-2-carboxamide BMRB 36166 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3-oxidanyl-~{N}-[[(2~{S})-oxolan-2-yl]methyl]naphthalene-2-carboxamide BMRB 36166 3 KBF 'Three letter code' 36166 3 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 1 KBF $chem_comp_KBF 36166 3 stop_ save_ save_entity_MG _Entity.Sf_category entity _Entity.Sf_framecode entity_MG _Entity.Entry_ID 36166 _Entity.ID 4 _Entity.BMRB_code MG _Entity.Name 'MAGNESIUM ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID MG _Entity.Nonpolymer_comp_label $chem_comp_MG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 24.305 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MAGNESIUM ION' BMRB 36166 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MAGNESIUM ION' BMRB 36166 4 MG 'Three letter code' 36166 4 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 1 MG $chem_comp_MG 36166 4 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 36166 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organisum . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'HRAS, HRAS1' . 36166 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 36166 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 36166 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GNP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GNP _Chem_comp.Entry_ID 36166 _Chem_comp.ID GNP _Chem_comp.Provenance PDB _Chem_comp.Name 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code GNP _Chem_comp.PDB_code GNP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces GTN _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GNP _Chem_comp.Number_atoms_all 49 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/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 . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H17 N6 O13 P3' _Chem_comp.Formula_weight 522.196 _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 1CTQ _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 ; InChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1 ; InChI InChI 1.03 36166 GNP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 36166 GNP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 36166 GNP O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O SMILES ACDLabs 10.04 36166 GNP UQABYHGXWYXDTK-UUOKFMHZSA-N InChIKey InChI 1.03 36166 GNP c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 36166 GNP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36166 GNP 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 5'-O-[(S)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 36166 GNP ; [[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]amino]phosphonic acid ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36166 GNP 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 PG PG PG PG . P . . N 0 . . . 1 no no . . . . 4.935 . 31.507 . 21.691 . -1.231 -0.295 7.212 1 . 36166 GNP O1G O1G O1G O1G . O . . N 0 . . . 1 no no . . . . 4.899 . 32.144 . 23.047 . -1.759 1.078 7.063 2 . 36166 GNP O2G O2G O2G O2G . O . . N 0 . . . 1 no no . . . . 4.129 . 32.343 . 20.710 . -2.158 -1.118 8.240 3 . 36166 GNP O3G O3G O3G O3G . O . . N 0 . . . 1 no no . . . . 4.556 . 30.076 . 21.650 . 0.274 -0.234 7.778 4 . 36166 GNP N3B N3B N3B N3B . N . . N 0 . . . 1 no no . . . . 6.611 . 31.682 . 21.302 . -1.236 -1.064 5.714 5 . 36166 GNP PB PB PB PB . P . . R 0 . . . 1 no no . . . . 7.202 . 31.350 . 19.762 . -0.252 -0.151 4.699 6 . 36166 GNP O1B O1B O1B O1B . O . . N 0 . . . 1 no no . . . . 7.408 . 29.908 . 19.616 . -0.795 1.221 4.589 7 . 36166 GNP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 6.425 . 32.127 . 18.752 . 1.237 -0.091 5.307 8 . 36166 GNP O3A O3A O3A O3A . O . . N 0 . . . 1 no no . . . . 8.690 . 32.006 . 19.856 . -0.209 -0.830 3.240 9 . 36166 GNP PA PA PA PA . P . . S 0 . . . 1 no no . . . . 9.197 . 33.390 . 19.367 . 0.744 0.089 2.326 10 . 36166 GNP O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 9.236 . 33.433 . 17.890 . 0.185 1.458 2.252 11 . 36166 GNP O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 8.532 . 34.468 . 20.185 . 2.216 0.145 2.974 12 . 36166 GNP O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 10.648 . 33.354 . 19.815 . 0.832 -0.534 0.845 13 . 36166 GNP C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 11.013 . 33.228 . 21.198 . 1.688 0.322 0.086 14 . 36166 GNP C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 12.433 . 33.663 . 21.389 . 1.815 -0.217 -1.339 15 . 36166 GNP O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 13.401 . 32.943 . 20.714 . 0.524 -0.237 -1.986 16 . 36166 GNP C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 12.657 . 35.142 . 20.956 . 2.674 0.734 -2.202 17 . 36166 GNP O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 13.626 . 35.786 . 21.804 . 4.018 0.258 -2.285 18 . 36166 GNP C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 13.257 . 34.966 . 19.546 . 1.997 0.695 -3.592 19 . 36166 GNP O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 14.067 . 36.035 . 19.166 . 2.904 0.196 -4.577 20 . 36166 GNP C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 14.116 . 33.758 . 19.817 . 0.808 -0.272 -3.402 21 . 36166 GNP N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 14.351 . 32.999 . 18.572 . -0.352 0.188 -4.166 22 . 36166 GNP C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 13.285 . 32.569 . 17.679 . -1.315 1.051 -3.730 23 . 36166 GNP N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 13.785 . 31.834 . 16.715 . -2.196 1.240 -4.668 24 . 36166 GNP C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 15.262 . 31.974 . 16.869 . -1.853 0.512 -5.759 25 . 36166 GNP C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 16.309 . 31.355 . 16.084 . -2.423 0.330 -7.041 26 . 36166 GNP O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.242 . 30.767 . 15.067 . -3.453 0.902 -7.354 27 . 36166 GNP N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 17.523 . 31.709 . 16.581 . -1.794 -0.489 -7.912 28 . 36166 GNP C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 17.576 . 32.330 . 17.793 . -0.646 -1.129 -7.549 29 . 36166 GNP N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 18.953 . 32.527 . 18.141 . -0.033 -1.960 -8.453 30 . 36166 GNP N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 16.717 . 32.788 . 18.612 . -0.107 -0.968 -6.361 31 . 36166 GNP C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 15.526 . 32.598 . 18.035 . -0.670 -0.168 -5.449 32 . 36166 GNP HOG2 HOG2 HOG2 2HOG . H . . N 0 . . . 0 no no . . . . 4.151 . 31.939 . 19.850 . -2.127 -0.645 9.083 33 . 36166 GNP HOG3 HOG3 HOG3 3HOG . H . . N 0 . . . 0 no no . . . . 4.578 . 29.672 . 20.790 . 0.579 -1.147 7.860 34 . 36166 GNP HNB3 HNB3 HNB3 3HNB . H . . N 0 . . . 0 no no . . . . 7.146 . 31.125 . 21.968 . -2.175 -0.988 5.353 35 . 36166 GNP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 no no . . . . 6.758 . 31.939 . 17.882 . 1.553 -1.004 5.362 36 . 36166 GNP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 8.842 . 35.314 . 19.885 . 2.543 -0.764 3.004 37 . 36166 GNP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 no no . . . . 10.312 . 33.778 . 21.868 . 1.265 1.326 0.058 38 . 36166 GNP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 no no . . . . 10.833 . 32.198 . 21.586 . 2.673 0.356 0.551 39 . 36166 GNP H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 12.560 . 33.493 . 22.483 . 2.251 -1.216 -1.329 40 . 36166 GNP H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 11.732 . 35.763 . 21.003 . 2.652 1.744 -1.793 41 . 36166 GNP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no no . . . . 13.762 . 36.688 . 21.539 . 4.505 0.889 -2.833 42 . 36166 GNP H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 12.500 . 34.887 . 18.730 . 1.639 1.686 -3.871 43 . 36166 GNP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 14.436 . 35.926 . 18.297 . 3.651 0.810 -4.606 44 . 36166 GNP H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 15.102 . 34.070 . 20.230 . 1.087 -1.281 -3.708 45 . 36166 GNP H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 12.203 . 32.779 . 17.728 . -1.341 1.509 -2.752 46 . 36166 GNP HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 18.375 . 31.513 . 16.056 . -2.166 -0.630 -8.797 47 . 36166 GNP HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 18.992 . 32.991 . 19.048 . 0.786 -2.419 -8.210 48 . 36166 GNP HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 19.471 . 33.029 . 17.420 . -0.421 -2.092 -9.332 49 . 36166 GNP 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 PG O1G no N 1 . 36166 GNP 2 . SING PG O2G no N 2 . 36166 GNP 3 . SING PG O3G no N 3 . 36166 GNP 4 . SING PG N3B no N 4 . 36166 GNP 5 . SING O2G HOG2 no N 5 . 36166 GNP 6 . SING O3G HOG3 no N 6 . 36166 GNP 7 . SING N3B PB no N 7 . 36166 GNP 8 . SING N3B HNB3 no N 8 . 36166 GNP 9 . DOUB PB O1B no N 9 . 36166 GNP 10 . SING PB O2B no N 10 . 36166 GNP 11 . SING PB O3A no N 11 . 36166 GNP 12 . SING O2B HOB2 no N 12 . 36166 GNP 13 . SING O3A PA no N 13 . 36166 GNP 14 . DOUB PA O1A no N 14 . 36166 GNP 15 . SING PA O2A no N 15 . 36166 GNP 16 . SING PA O5' no N 16 . 36166 GNP 17 . SING O2A HOA2 no N 17 . 36166 GNP 18 . SING O5' C5' no N 18 . 36166 GNP 19 . SING C5' C4' no N 19 . 36166 GNP 20 . SING C5' H5'2 no N 20 . 36166 GNP 21 . SING C5' H5'1 no N 21 . 36166 GNP 22 . SING C4' O4' no N 22 . 36166 GNP 23 . SING C4' C3' no N 23 . 36166 GNP 24 . SING C4' H4' no N 24 . 36166 GNP 25 . SING O4' C1' no N 25 . 36166 GNP 26 . SING C3' O3' no N 26 . 36166 GNP 27 . SING C3' C2' no N 27 . 36166 GNP 28 . SING C3' H3' no N 28 . 36166 GNP 29 . SING O3' HO3' no N 29 . 36166 GNP 30 . SING C2' O2' no N 30 . 36166 GNP 31 . SING C2' C1' no N 31 . 36166 GNP 32 . SING C2' H2' no N 32 . 36166 GNP 33 . SING O2' HO2' no N 33 . 36166 GNP 34 . SING C1' N9 no N 34 . 36166 GNP 35 . SING C1' H1' no N 35 . 36166 GNP 36 . SING N9 C8 yes N 36 . 36166 GNP 37 . SING N9 C4 yes N 37 . 36166 GNP 38 . DOUB C8 N7 yes N 38 . 36166 GNP 39 . SING C8 H8 no N 39 . 36166 GNP 40 . SING N7 C5 yes N 40 . 36166 GNP 41 . SING C5 C6 yes N 41 . 36166 GNP 42 . DOUB C5 C4 yes N 42 . 36166 GNP 43 . DOUB C6 O6 no N 43 . 36166 GNP 44 . SING C6 N1 yes N 44 . 36166 GNP 45 . SING N1 C2 yes N 45 . 36166 GNP 46 . SING N1 HN1 no N 46 . 36166 GNP 47 . SING C2 N2 no N 47 . 36166 GNP 48 . DOUB C2 N3 yes N 48 . 36166 GNP 49 . SING N2 HN21 no N 49 . 36166 GNP 50 . SING N2 HN22 no N 50 . 36166 GNP 51 . SING N3 C4 yes N 51 . 36166 GNP stop_ save_ save_chem_comp_KBF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KBF _Chem_comp.Entry_ID 36166 _Chem_comp.ID KBF _Chem_comp.Provenance PDB _Chem_comp.Name 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code KBF _Chem_comp.PDB_code KBF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-09-08 _Chem_comp.Modified_date 2018-09-08 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code KBF _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/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 . _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 3-hydroxy-N-(tetrahydrofuran-2-ylmethyl)naphthalene-2-carboxamide _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H17 N O3' _Chem_comp.Formula_weight 271.311 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5ZC6 _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 DBYOJRHWEJEBCL-CYBMUJFWSA-N InChIKey InChI 1.03 36166 KBF ; InChI=1S/C16H17NO3/c18-15-9-12-5-2-1-4-11(12)8-14(15)16(19)17-10-13-6-3-7-20-13/h1-2,4-5,8-9,13,18H,3,6-7,10H2,(H,17,19)/t13-/m1/s1 ; InChI InChI 1.03 36166 KBF Oc1cc2ccccc2cc1C(=O)NC[C@H]3CCCO3 SMILES_CANONICAL CACTVS 3.385 36166 KBF Oc1cc2ccccc2cc1C(=O)NC[CH]3CCCO3 SMILES CACTVS 3.385 36166 KBF c1ccc2cc(c(cc2c1)C(=O)NCC3CCCO3)O SMILES 'OpenEye OEToolkits' 2.0.6 36166 KBF c1ccc2cc(c(cc2c1)C(=O)NC[C@H]3CCCO3)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 36166 KBF 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 3-oxidanyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]naphthalene-2-carboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 36166 KBF 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 C3 C3 C3 C1 . C . . N 0 . . . 1 yes no . . . . -10.174 . -9.200 . 7.238 . 3.579 0.004 0.068 1 . 36166 KBF C4 C4 C4 C2 . C . . N 0 . . . 1 yes no . . . . -9.575 . -8.132 . 6.520 . 4.910 0.455 0.111 2 . 36166 KBF C5 C5 C5 C3 . C . . N 0 . . . 1 yes no . . . . -8.310 . -7.692 . 6.842 . 5.177 1.784 -0.011 3 . 36166 KBF C6 C6 C6 C4 . C . . N 0 . . . 1 yes no . . . . -7.590 . -8.299 . 7.893 . 4.149 2.711 -0.178 4 . 36166 KBF C7 C7 C7 C5 . C . . N 0 . . . 1 yes no . . . . -8.146 . -9.337 . 8.605 . 2.849 2.313 -0.224 5 . 36166 KBF C8 C8 C8 C6 . C . . N 0 . . . 1 yes no . . . . -9.449 . -9.811 . 8.294 . 2.533 0.948 -0.102 6 . 36166 KBF C9 C9 C9 C7 . C . . N 0 . . . 1 yes no . . . . -10.038 . -10.878 . 9.016 . 1.203 0.506 -0.146 7 . 36166 KBF C10 C10 C10 C8 . C . . N 0 . . . 1 yes no . . . . -11.311 . -11.351 . 8.725 . 0.928 -0.846 -0.021 8 . 36166 KBF C1 C1 C1 C9 . C . . N 0 . . . 1 yes no . . . . -12.023 . -10.716 . 7.651 . 1.975 -1.776 0.148 9 . 36166 KBF O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -13.285 . -11.106 . 7.282 . 1.688 -3.097 0.267 10 . 36166 KBF C2 C2 C2 C10 . C . . N 0 . . . 1 yes no . . . . -11.473 . -9.675 . 6.932 . 3.274 -1.360 0.197 11 . 36166 KBF C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -11.840 . -12.442 . 9.508 . -0.470 -1.317 -0.066 12 . 36166 KBF N N N N1 . N . . N 0 . . . 1 no no . . . . -13.165 . -12.791 . 9.408 . -1.474 -0.432 -0.227 13 . 36166 KBF C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -13.801 . -13.942 . 10.087 . -2.862 -0.900 -0.271 14 . 36166 KBF O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -11.153 . -13.097 . 10.293 . -0.716 -2.503 0.043 15 . 36166 KBF C15 C15 C15 C13 . C . . N 0 . . . 1 no no . . . . -13.427 . -14.529 . 6.836 . -6.032 1.106 -0.063 16 . 36166 KBF C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -14.530 . -14.869 . 7.821 . -5.275 -0.169 -0.510 17 . 36166 KBF C13 C13 C13 C15 . C . . R 0 . . . 1 no no . . . . -13.764 . -15.134 . 9.115 . -3.797 0.296 -0.460 18 . 36166 KBF O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -12.408 . -15.419 . 8.753 . -3.756 1.162 0.695 19 . 36166 KBF C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -12.260 . -15.356 . 7.343 . -4.969 1.933 0.686 20 . 36166 KBF H2 H2 H2 H1 . H . . N 0 . . . 1 no no . . . . -10.116 . -7.660 . 5.713 . 5.718 -0.250 0.240 21 . 36166 KBF H3 H3 H3 H2 . H . . N 0 . . . 1 no no . . . . -7.867 . -6.878 . 6.287 . 6.201 2.126 0.023 22 . 36166 KBF H4 H4 H4 H3 . H . . N 0 . . . 1 no no . . . . -6.599 . -7.948 . 8.139 . 4.389 3.760 -0.272 23 . 36166 KBF H5 H5 H5 H4 . H . . N 0 . . . 1 no no . . . . -7.587 . -9.796 . 9.407 . 2.063 3.043 -0.354 24 . 36166 KBF H6 H6 H6 H5 . H . . N 0 . . . 1 no no . . . . -9.480 . -11.338 . 9.818 . 0.398 1.215 -0.274 25 . 36166 KBF H22 H22 H22 H6 . H . . N 0 . . . 1 no no . . . . -13.570 . -11.824 . 7.835 . 1.664 -3.572 -0.575 26 . 36166 KBF H1 H1 H1 H7 . H . . N 0 . . . 1 no no . . . . -12.036 . -9.219 . 6.131 . 4.067 -2.082 0.326 27 . 36166 KBF H21 H21 H21 H8 . H . . N 0 . . . 1 no no . . . . -13.747 . -12.221 . 8.829 . -1.278 0.514 -0.313 28 . 36166 KBF H8 H8 H8 H9 . H . . N 0 . . . 1 no no . . . . -14.843 . -13.698 . 10.342 . -2.986 -1.593 -1.103 29 . 36166 KBF H7 H7 H7 H10 . H . . N 0 . . . 1 no no . . . . -13.247 . -14.189 . 11.005 . -3.105 -1.406 0.664 30 . 36166 KBF H12 H12 H12 H11 . H . . N 0 . . . 1 no no . . . . -13.192 . -13.455 . 6.859 . -6.401 1.654 -0.930 31 . 36166 KBF H13 H13 H13 H12 . H . . N 0 . . . 1 no no . . . . -13.705 . -14.821 . 5.813 . -6.854 0.847 0.604 32 . 36166 KBF H10 H10 H10 H13 . H . . N 0 . . . 1 no no . . . . -15.228 . -14.027 . 7.940 . -5.449 -0.989 0.187 33 . 36166 KBF H11 H11 H11 H14 . H . . N 0 . . . 1 no no . . . . -15.085 . -15.763 . 7.500 . -5.559 -0.454 -1.523 34 . 36166 KBF H9 H9 H9 H15 . H . . N 0 . . . 1 no no . . . . -14.210 . -16.006 . 9.615 . -3.537 0.846 -1.364 35 . 36166 KBF H15 H15 H15 H16 . H . . N 0 . . . 1 no no . . . . -12.291 . -16.367 . 6.910 . -4.803 2.878 0.169 36 . 36166 KBF H14 H14 H14 H17 . H . . N 0 . . . 1 no no . . . . -11.307 . -14.874 . 7.080 . -5.297 2.120 1.708 37 . 36166 KBF 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 C4 C5 yes N 1 . 36166 KBF 2 . SING C4 C3 yes N 2 . 36166 KBF 3 . SING C15 C16 no N 3 . 36166 KBF 4 . SING C15 C14 no N 4 . 36166 KBF 5 . SING C5 C6 yes N 5 . 36166 KBF 6 . DOUB C2 C3 yes N 6 . 36166 KBF 7 . SING C2 C1 yes N 7 . 36166 KBF 8 . SING C3 C8 yes N 8 . 36166 KBF 9 . SING O1 C1 no N 9 . 36166 KBF 10 . SING C16 O3 no N 10 . 36166 KBF 11 . DOUB C1 C10 yes N 11 . 36166 KBF 12 . SING C14 C13 no N 12 . 36166 KBF 13 . DOUB C6 C7 yes N 13 . 36166 KBF 14 . SING C8 C7 yes N 14 . 36166 KBF 15 . DOUB C8 C9 yes N 15 . 36166 KBF 16 . SING C10 C9 yes N 16 . 36166 KBF 17 . SING C10 C11 no N 17 . 36166 KBF 18 . SING O3 C13 no N 18 . 36166 KBF 19 . SING C13 C12 no N 19 . 36166 KBF 20 . SING N C11 no N 20 . 36166 KBF 21 . SING N C12 no N 21 . 36166 KBF 22 . DOUB C11 O2 no N 22 . 36166 KBF 23 . SING C4 H2 no N 23 . 36166 KBF 24 . SING C5 H3 no N 24 . 36166 KBF 25 . SING C6 H4 no N 25 . 36166 KBF 26 . SING C7 H5 no N 26 . 36166 KBF 27 . SING C9 H6 no N 27 . 36166 KBF 28 . SING O1 H22 no N 28 . 36166 KBF 29 . SING C2 H1 no N 29 . 36166 KBF 30 . SING N H21 no N 30 . 36166 KBF 31 . SING C12 H8 no N 31 . 36166 KBF 32 . SING C12 H7 no N 32 . 36166 KBF 33 . SING C15 H12 no N 33 . 36166 KBF 34 . SING C15 H13 no N 34 . 36166 KBF 35 . SING C14 H10 no N 35 . 36166 KBF 36 . SING C14 H11 no N 36 . 36166 KBF 37 . SING C13 H9 no N 37 . 36166 KBF 38 . SING C16 H15 no N 38 . 36166 KBF 39 . SING C16 H14 no N 39 . 36166 KBF stop_ save_ save_chem_comp_MG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MG _Chem_comp.Entry_ID 36166 _Chem_comp.ID MG _Chem_comp.Provenance PDB _Chem_comp.Name 'MAGNESIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MG _Chem_comp.PDB_code MG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Mg/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Mg _Chem_comp.Formula_weight 24.305 _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 PDBJ _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 InChI=1S/Mg/q+2 InChI InChI 1.03 36166 MG JLVVSXFLKOJNIY-UHFFFAOYSA-N InChIKey InChI 1.03 36166 MG [Mg++] SMILES CACTVS 3.341 36166 MG [Mg++] SMILES_CANONICAL CACTVS 3.341 36166 MG [Mg+2] SMILES ACDLabs 10.04 36166 MG [Mg+2] SMILES 'OpenEye OEToolkits' 1.5.0 36166 MG [Mg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36166 MG 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 magnesium 'SYSTEMATIC NAME' ACDLabs 10.04 36166 MG 'magnesium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36166 MG 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 MG MG MG MG . MG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 36166 MG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36166 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-99% 13C; U-99% 15N] H-RasT35S, 3.0 mM KBFM123, 20 mM sodium phosphate, 40 mM sodium chloride, 8 mM MAGNESIUM ION, 0.8 mM PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, 80% D2O/20% d6-DMSO ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% D2O/20% d6-DMSO' _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 H-RasT35S '[U-99% 13C; U-99% 15N]' 1 $assembly 1 $entity_1 . protein 0.8 . . mM . . . . 36166 1 2 KBFM123 'natural abundance' 1 $assembly 3 $entity_KBF . . 3.0 . . mM . . . . 36166 1 3 'MAGNESIUM ION' 'natural abundance' 1 $assembly 4 $entity_MG . . 8 . . mM . . . . 36166 1 4 'PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER' 'natural abundance' 1 $assembly 2 $entity_GNP . . 0.8 . . mM . . . . 36166 1 5 'sodium chloride' 'natural abundance' . . . . . salt 40 . . mM . . . . 36166 1 6 'sodium phosphate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 36166 1 7 D2O [U-2H] . . . . . solvent 80 . . % . . . . 36166 1 8 d6-DMSO [U-2H] . . . . . solvent 20 . . % . . . . 36166 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36166 _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 'ionic strength' 50 . mM 36166 1 pH 6.8 . pH 36166 1 pressure 1 . atm 36166 1 temperature 278 . K 36166 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36166 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'BRUNGER A. T. ET.AL.' . . 36166 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36166 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36166 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36166 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36166 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 36166 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36166 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36166 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36166 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36166 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 36166 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 36166 1 N 15 TSP 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 36166 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36166 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36166 1 2 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36166 1 3 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 36166 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.Ambiguity_set_ID _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 5 5 LYS HE2 H 1 2.728 0.030 . 2 . . . . A 5 LYS HE2 . 36166 1 2 . 1 1 5 5 LYS HE3 H 1 2.728 0.030 . 2 . . . . A 5 LYS HE3 . 36166 1 3 . 1 1 5 5 LYS CE C 13 41.651 0.000 . 1 . . . . A 5 LYS CE . 36166 1 4 . 1 1 7 7 VAL HG21 H 1 0.998 0.010 . 2 . . . . A 7 VAL HG21 . 36166 1 5 . 1 1 7 7 VAL HG22 H 1 0.998 0.010 . 2 . . . . A 7 VAL HG22 . 36166 1 6 . 1 1 7 7 VAL HG23 H 1 0.998 0.010 . 2 . . . . A 7 VAL HG23 . 36166 1 7 . 1 1 7 7 VAL CG2 C 13 22.315 0.000 . 1 . . . . A 7 VAL CG2 . 36166 1 8 . 1 1 56 56 LEU HD21 H 1 0.543 0.010 . 2 . . . . A 56 LEU HD21 . 36166 1 9 . 1 1 56 56 LEU HD22 H 1 0.543 0.010 . 2 . . . . A 56 LEU HD22 . 36166 1 10 . 1 1 56 56 LEU HD23 H 1 0.543 0.010 . 2 . . . . A 56 LEU HD23 . 36166 1 11 . 1 1 56 56 LEU CD2 C 13 24.120 0.000 . 1 . . . . A 56 LEU CD2 . 36166 1 12 . 1 1 67 67 MET HE1 H 1 2.026 0.002 . 1 . . . . A 67 MET HE1 . 36166 1 13 . 1 1 67 67 MET HE2 H 1 2.026 0.002 . 1 . . . . A 67 MET HE2 . 36166 1 14 . 1 1 67 67 MET HE3 H 1 2.026 0.002 . 1 . . . . A 67 MET HE3 . 36166 1 15 . 1 1 67 67 MET CE C 13 17.159 0.000 . 1 . . . . A 67 MET CE . 36166 1 16 . 1 1 74 74 THR HG21 H 1 1.209 0.006 . 1 . . . . A 74 THR HG21 . 36166 1 17 . 1 1 74 74 THR HG22 H 1 1.209 0.006 . 1 . . . . A 74 THR HG22 . 36166 1 18 . 1 1 74 74 THR HG23 H 1 1.209 0.006 . 1 . . . . A 74 THR HG23 . 36166 1 19 . 1 1 74 74 THR CG2 C 13 55.057 0.000 . 1 . . . . A 74 THR CG2 . 36166 1 20 . 3 3 1 1 KBF H1 H 1 7.330 0.000 . 1 . . . . A 202 KBF H1 . 36166 1 21 . 3 3 1 1 KBF H2 H 1 7.757 0.000 . 1 . . . . A 202 KBF H2 . 36166 1 22 . 3 3 1 1 KBF H3 H 1 7.553 0.000 . 1 . . . . A 202 KBF H3 . 36166 1 23 . 3 3 1 1 KBF H4 H 1 7.397 0.000 . 1 . . . . A 202 KBF H4 . 36166 1 24 . 3 3 1 1 KBF H5 H 1 7.923 0.000 . 1 . . . . A 202 KBF H5 . 36166 1 25 . 3 3 1 1 KBF H6 H 1 8.403 0.000 . 1 . . . . A 202 KBF H6 . 36166 1 26 . 3 3 1 1 KBF H11 H 1 1.670 0.000 . 1 . . . . A 202 KBF H11 . 36166 1 27 . 3 3 1 1 KBF H12 H 1 1.974 0.000 . 2 . . . . A 202 KBF H12 . 36166 1 28 . 3 3 1 1 KBF H13 H 1 1.974 0.000 . 2 . . . . A 202 KBF H13 . 36166 1 stop_ save_