data_17122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17122 _Entry.Title ; Solution-state NMR Investigations of Triosephosphate Isomerase Active Site Loop Motion: Ligand Release in Relation to Active Site Loop Dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-11 _Entry.Accession_date 2010-08-11 _Entry.Last_release_date 2016-06-09 _Entry.Original_release_date 2016-06-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sharon Rozovsky . . . . 17122 2 Gerwald Jogl . . . . 17122 3 Liang Tong . . . . 17122 4 Ann McDermott . E. . . 17122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID chemical_rates 2 17122 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 . . 2016-06-09 . original BMRB . 17122 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11419952 _Citation.Full_citation . _Citation.Title ; Solution-state NMR Investigations of Triosephosphate Isomerase Active Site Loop Motion: Ligand Release in Relation to Active Site Loop Dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 310 _Citation.Journal_issue 1 _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 271 _Citation.Page_last 280 _Citation.Year 2001 _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 Sharon Rozovsky . . . . 17122 1 2 Gerwald Jogl . . . . 17122 1 3 Liang Tong . . . . 17122 1 4 Ann McDermott . E. . . 17122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17122 _Assembly.ID 1 _Assembly.Name TIM/G3P _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 TIM 1 $TIM A . yes native no no . . . 17122 1 2 G3P 2 $G3P B . yes native no no . . . 17122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TIM _Entity.Sf_category entity _Entity.Sf_framecode TIM _Entity.Entry_ID 17122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TIM _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 ; ARTFFVGGNFKLNGSKQSIK EIVERLNTASIPENVEVVIC PPATYLDYSVSLVKKPQVTV GAQNAYLKASGAFTGENSVD QIKDVGAKYVILGHSERRSY FHEDDKFIADKTKFALGQGV GVILCIGETLEEKKAGKTLD VVERQLNAVLEEVKDFTNVV VAYEPVWXIGTGLAATPEDA QDIHASIRKFLASKLGDKAA SELRILYGGSANGSNAVTFK DKADVDGFLVGGASLKPEFV DIINSRN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details X=FTR _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 247 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'TRP90TYR, TRP157PHE' _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 . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1YPI . . . . . . . . . . . . . . . . 17122 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 . ALA . 17122 1 2 . ARG . 17122 1 3 . THR . 17122 1 4 . PHE . 17122 1 5 . PHE . 17122 1 6 . VAL . 17122 1 7 . GLY . 17122 1 8 . GLY . 17122 1 9 . ASN . 17122 1 10 . PHE . 17122 1 11 . LYS . 17122 1 12 . LEU . 17122 1 13 . ASN . 17122 1 14 . GLY . 17122 1 15 . SER . 17122 1 16 . LYS . 17122 1 17 . GLN . 17122 1 18 . SER . 17122 1 19 . ILE . 17122 1 20 . LYS . 17122 1 21 . GLU . 17122 1 22 . ILE . 17122 1 23 . VAL . 17122 1 24 . GLU . 17122 1 25 . ARG . 17122 1 26 . LEU . 17122 1 27 . ASN . 17122 1 28 . THR . 17122 1 29 . ALA . 17122 1 30 . SER . 17122 1 31 . ILE . 17122 1 32 . PRO . 17122 1 33 . GLU . 17122 1 34 . ASN . 17122 1 35 . VAL . 17122 1 36 . GLU . 17122 1 37 . VAL . 17122 1 38 . VAL . 17122 1 39 . ILE . 17122 1 40 . CYS . 17122 1 41 . PRO . 17122 1 42 . PRO . 17122 1 43 . ALA . 17122 1 44 . THR . 17122 1 45 . TYR . 17122 1 46 . LEU . 17122 1 47 . ASP . 17122 1 48 . TYR . 17122 1 49 . SER . 17122 1 50 . VAL . 17122 1 51 . SER . 17122 1 52 . LEU . 17122 1 53 . VAL . 17122 1 54 . LYS . 17122 1 55 . LYS . 17122 1 56 . PRO . 17122 1 57 . GLN . 17122 1 58 . VAL . 17122 1 59 . THR . 17122 1 60 . VAL . 17122 1 61 . GLY . 17122 1 62 . ALA . 17122 1 63 . GLN . 17122 1 64 . ASN . 17122 1 65 . ALA . 17122 1 66 . TYR . 17122 1 67 . LEU . 17122 1 68 . LYS . 17122 1 69 . ALA . 17122 1 70 . SER . 17122 1 71 . GLY . 17122 1 72 . ALA . 17122 1 73 . PHE . 17122 1 74 . THR . 17122 1 75 . GLY . 17122 1 76 . GLU . 17122 1 77 . ASN . 17122 1 78 . SER . 17122 1 79 . VAL . 17122 1 80 . ASP . 17122 1 81 . GLN . 17122 1 82 . ILE . 17122 1 83 . LYS . 17122 1 84 . ASP . 17122 1 85 . VAL . 17122 1 86 . GLY . 17122 1 87 . ALA . 17122 1 88 . LYS . 17122 1 89 . TYR . 17122 1 90 . VAL . 17122 1 91 . ILE . 17122 1 92 . LEU . 17122 1 93 . GLY . 17122 1 94 . HIS . 17122 1 95 . SER . 17122 1 96 . GLU . 17122 1 97 . ARG . 17122 1 98 . ARG . 17122 1 99 . SER . 17122 1 100 . TYR . 17122 1 101 . PHE . 17122 1 102 . HIS . 17122 1 103 . GLU . 17122 1 104 . ASP . 17122 1 105 . ASP . 17122 1 106 . LYS . 17122 1 107 . PHE . 17122 1 108 . ILE . 17122 1 109 . ALA . 17122 1 110 . ASP . 17122 1 111 . LYS . 17122 1 112 . THR . 17122 1 113 . LYS . 17122 1 114 . PHE . 17122 1 115 . ALA . 17122 1 116 . LEU . 17122 1 117 . GLY . 17122 1 118 . GLN . 17122 1 119 . GLY . 17122 1 120 . VAL . 17122 1 121 . GLY . 17122 1 122 . VAL . 17122 1 123 . ILE . 17122 1 124 . LEU . 17122 1 125 . CYS . 17122 1 126 . ILE . 17122 1 127 . GLY . 17122 1 128 . GLU . 17122 1 129 . THR . 17122 1 130 . LEU . 17122 1 131 . GLU . 17122 1 132 . GLU . 17122 1 133 . LYS . 17122 1 134 . LYS . 17122 1 135 . ALA . 17122 1 136 . GLY . 17122 1 137 . LYS . 17122 1 138 . THR . 17122 1 139 . LEU . 17122 1 140 . ASP . 17122 1 141 . VAL . 17122 1 142 . VAL . 17122 1 143 . GLU . 17122 1 144 . ARG . 17122 1 145 . GLN . 17122 1 146 . LEU . 17122 1 147 . ASN . 17122 1 148 . ALA . 17122 1 149 . VAL . 17122 1 150 . LEU . 17122 1 151 . GLU . 17122 1 152 . GLU . 17122 1 153 . VAL . 17122 1 154 . LYS . 17122 1 155 . ASP . 17122 1 156 . PHE . 17122 1 157 . THR . 17122 1 158 . ASN . 17122 1 159 . VAL . 17122 1 160 . VAL . 17122 1 161 . VAL . 17122 1 162 . ALA . 17122 1 163 . TYR . 17122 1 164 . GLU . 17122 1 165 . PRO . 17122 1 166 . VAL . 17122 1 167 . TRP . 17122 1 168 . FTR . 17122 1 169 . ILE . 17122 1 170 . GLY . 17122 1 171 . THR . 17122 1 172 . GLY . 17122 1 173 . LEU . 17122 1 174 . ALA . 17122 1 175 . ALA . 17122 1 176 . THR . 17122 1 177 . PRO . 17122 1 178 . GLU . 17122 1 179 . ASP . 17122 1 180 . ALA . 17122 1 181 . GLN . 17122 1 182 . ASP . 17122 1 183 . ILE . 17122 1 184 . HIS . 17122 1 185 . ALA . 17122 1 186 . SER . 17122 1 187 . ILE . 17122 1 188 . ARG . 17122 1 189 . LYS . 17122 1 190 . PHE . 17122 1 191 . LEU . 17122 1 192 . ALA . 17122 1 193 . SER . 17122 1 194 . LYS . 17122 1 195 . LEU . 17122 1 196 . GLY . 17122 1 197 . ASP . 17122 1 198 . LYS . 17122 1 199 . ALA . 17122 1 200 . ALA . 17122 1 201 . SER . 17122 1 202 . GLU . 17122 1 203 . LEU . 17122 1 204 . ARG . 17122 1 205 . ILE . 17122 1 206 . LEU . 17122 1 207 . TYR . 17122 1 208 . GLY . 17122 1 209 . GLY . 17122 1 210 . SER . 17122 1 211 . ALA . 17122 1 212 . ASN . 17122 1 213 . GLY . 17122 1 214 . SER . 17122 1 215 . ASN . 17122 1 216 . ALA . 17122 1 217 . VAL . 17122 1 218 . THR . 17122 1 219 . PHE . 17122 1 220 . LYS . 17122 1 221 . ASP . 17122 1 222 . LYS . 17122 1 223 . ALA . 17122 1 224 . ASP . 17122 1 225 . VAL . 17122 1 226 . ASP . 17122 1 227 . GLY . 17122 1 228 . PHE . 17122 1 229 . LEU . 17122 1 230 . VAL . 17122 1 231 . GLY . 17122 1 232 . GLY . 17122 1 233 . ALA . 17122 1 234 . SER . 17122 1 235 . LEU . 17122 1 236 . LYS . 17122 1 237 . PRO . 17122 1 238 . GLU . 17122 1 239 . PHE . 17122 1 240 . VAL . 17122 1 241 . ASP . 17122 1 242 . ILE . 17122 1 243 . ILE . 17122 1 244 . ASN . 17122 1 245 . SER . 17122 1 246 . ARG . 17122 1 247 . ASN . 17122 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 . ALA 1 1 17122 1 . ARG 2 2 17122 1 . THR 3 3 17122 1 . PHE 4 4 17122 1 . PHE 5 5 17122 1 . VAL 6 6 17122 1 . GLY 7 7 17122 1 . GLY 8 8 17122 1 . ASN 9 9 17122 1 . PHE 10 10 17122 1 . LYS 11 11 17122 1 . LEU 12 12 17122 1 . ASN 13 13 17122 1 . GLY 14 14 17122 1 . SER 15 15 17122 1 . LYS 16 16 17122 1 . GLN 17 17 17122 1 . SER 18 18 17122 1 . ILE 19 19 17122 1 . LYS 20 20 17122 1 . GLU 21 21 17122 1 . ILE 22 22 17122 1 . VAL 23 23 17122 1 . GLU 24 24 17122 1 . ARG 25 25 17122 1 . LEU 26 26 17122 1 . ASN 27 27 17122 1 . THR 28 28 17122 1 . ALA 29 29 17122 1 . SER 30 30 17122 1 . ILE 31 31 17122 1 . PRO 32 32 17122 1 . GLU 33 33 17122 1 . ASN 34 34 17122 1 . VAL 35 35 17122 1 . GLU 36 36 17122 1 . VAL 37 37 17122 1 . VAL 38 38 17122 1 . ILE 39 39 17122 1 . CYS 40 40 17122 1 . PRO 41 41 17122 1 . PRO 42 42 17122 1 . ALA 43 43 17122 1 . THR 44 44 17122 1 . TYR 45 45 17122 1 . LEU 46 46 17122 1 . ASP 47 47 17122 1 . TYR 48 48 17122 1 . SER 49 49 17122 1 . VAL 50 50 17122 1 . SER 51 51 17122 1 . LEU 52 52 17122 1 . VAL 53 53 17122 1 . LYS 54 54 17122 1 . LYS 55 55 17122 1 . PRO 56 56 17122 1 . GLN 57 57 17122 1 . VAL 58 58 17122 1 . THR 59 59 17122 1 . VAL 60 60 17122 1 . GLY 61 61 17122 1 . ALA 62 62 17122 1 . GLN 63 63 17122 1 . ASN 64 64 17122 1 . ALA 65 65 17122 1 . TYR 66 66 17122 1 . LEU 67 67 17122 1 . LYS 68 68 17122 1 . ALA 69 69 17122 1 . SER 70 70 17122 1 . GLY 71 71 17122 1 . ALA 72 72 17122 1 . PHE 73 73 17122 1 . THR 74 74 17122 1 . GLY 75 75 17122 1 . GLU 76 76 17122 1 . ASN 77 77 17122 1 . SER 78 78 17122 1 . VAL 79 79 17122 1 . ASP 80 80 17122 1 . GLN 81 81 17122 1 . ILE 82 82 17122 1 . LYS 83 83 17122 1 . ASP 84 84 17122 1 . VAL 85 85 17122 1 . GLY 86 86 17122 1 . ALA 87 87 17122 1 . LYS 88 88 17122 1 . TYR 89 89 17122 1 . VAL 90 90 17122 1 . ILE 91 91 17122 1 . LEU 92 92 17122 1 . GLY 93 93 17122 1 . HIS 94 94 17122 1 . SER 95 95 17122 1 . GLU 96 96 17122 1 . ARG 97 97 17122 1 . ARG 98 98 17122 1 . SER 99 99 17122 1 . TYR 100 100 17122 1 . PHE 101 101 17122 1 . HIS 102 102 17122 1 . GLU 103 103 17122 1 . ASP 104 104 17122 1 . ASP 105 105 17122 1 . LYS 106 106 17122 1 . PHE 107 107 17122 1 . ILE 108 108 17122 1 . ALA 109 109 17122 1 . ASP 110 110 17122 1 . LYS 111 111 17122 1 . THR 112 112 17122 1 . LYS 113 113 17122 1 . PHE 114 114 17122 1 . ALA 115 115 17122 1 . LEU 116 116 17122 1 . GLY 117 117 17122 1 . GLN 118 118 17122 1 . GLY 119 119 17122 1 . VAL 120 120 17122 1 . GLY 121 121 17122 1 . VAL 122 122 17122 1 . ILE 123 123 17122 1 . LEU 124 124 17122 1 . CYS 125 125 17122 1 . ILE 126 126 17122 1 . GLY 127 127 17122 1 . GLU 128 128 17122 1 . THR 129 129 17122 1 . LEU 130 130 17122 1 . GLU 131 131 17122 1 . GLU 132 132 17122 1 . LYS 133 133 17122 1 . LYS 134 134 17122 1 . ALA 135 135 17122 1 . GLY 136 136 17122 1 . LYS 137 137 17122 1 . THR 138 138 17122 1 . LEU 139 139 17122 1 . ASP 140 140 17122 1 . VAL 141 141 17122 1 . VAL 142 142 17122 1 . GLU 143 143 17122 1 . ARG 144 144 17122 1 . GLN 145 145 17122 1 . LEU 146 146 17122 1 . ASN 147 147 17122 1 . ALA 148 148 17122 1 . VAL 149 149 17122 1 . LEU 150 150 17122 1 . GLU 151 151 17122 1 . GLU 152 152 17122 1 . VAL 153 153 17122 1 . LYS 154 154 17122 1 . ASP 155 155 17122 1 . PHE 156 156 17122 1 . THR 157 157 17122 1 . ASN 158 158 17122 1 . VAL 159 159 17122 1 . VAL 160 160 17122 1 . VAL 161 161 17122 1 . ALA 162 162 17122 1 . TYR 163 163 17122 1 . GLU 164 164 17122 1 . PRO 165 165 17122 1 . VAL 166 166 17122 1 . TRP 167 167 17122 1 . FTR 168 168 17122 1 . ILE 169 169 17122 1 . GLY 170 170 17122 1 . THR 171 171 17122 1 . GLY 172 172 17122 1 . LEU 173 173 17122 1 . ALA 174 174 17122 1 . ALA 175 175 17122 1 . THR 176 176 17122 1 . PRO 177 177 17122 1 . GLU 178 178 17122 1 . ASP 179 179 17122 1 . ALA 180 180 17122 1 . GLN 181 181 17122 1 . ASP 182 182 17122 1 . ILE 183 183 17122 1 . HIS 184 184 17122 1 . ALA 185 185 17122 1 . SER 186 186 17122 1 . ILE 187 187 17122 1 . ARG 188 188 17122 1 . LYS 189 189 17122 1 . PHE 190 190 17122 1 . LEU 191 191 17122 1 . ALA 192 192 17122 1 . SER 193 193 17122 1 . LYS 194 194 17122 1 . LEU 195 195 17122 1 . GLY 196 196 17122 1 . ASP 197 197 17122 1 . LYS 198 198 17122 1 . ALA 199 199 17122 1 . ALA 200 200 17122 1 . SER 201 201 17122 1 . GLU 202 202 17122 1 . LEU 203 203 17122 1 . ARG 204 204 17122 1 . ILE 205 205 17122 1 . LEU 206 206 17122 1 . TYR 207 207 17122 1 . GLY 208 208 17122 1 . GLY 209 209 17122 1 . SER 210 210 17122 1 . ALA 211 211 17122 1 . ASN 212 212 17122 1 . GLY 213 213 17122 1 . SER 214 214 17122 1 . ASN 215 215 17122 1 . ALA 216 216 17122 1 . VAL 217 217 17122 1 . THR 218 218 17122 1 . PHE 219 219 17122 1 . LYS 220 220 17122 1 . ASP 221 221 17122 1 . LYS 222 222 17122 1 . ALA 223 223 17122 1 . ASP 224 224 17122 1 . VAL 225 225 17122 1 . ASP 226 226 17122 1 . GLY 227 227 17122 1 . PHE 228 228 17122 1 . LEU 229 229 17122 1 . VAL 230 230 17122 1 . GLY 231 231 17122 1 . GLY 232 232 17122 1 . ALA 233 233 17122 1 . SER 234 234 17122 1 . LEU 235 235 17122 1 . LYS 236 236 17122 1 . PRO 237 237 17122 1 . GLU 238 238 17122 1 . PHE 239 239 17122 1 . VAL 240 240 17122 1 . ASP 241 241 17122 1 . ILE 242 242 17122 1 . ILE 243 243 17122 1 . ASN 244 244 17122 1 . SER 245 245 17122 1 . ARG 246 246 17122 1 . ASN 247 247 17122 1 stop_ save_ save_G3P _Entity.Sf_category entity _Entity.Sf_framecode G3P _Entity.Entry_ID 17122 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name G3P _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID G3P _Entity.Nonpolymer_comp_label $chem_comp_G3P _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . G3P . 17122 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 17122 _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 $TIM . 4932 organism . 'Saccharomyces cerevisiae' "Baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 17122 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 17122 _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 $TIM . 'purified from the natural source' . . . . . . . . . . . . . . . . 17122 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FTR _Chem_comp.Entry_ID 17122 _Chem_comp.ID FTR _Chem_comp.Provenance PDB _Chem_comp.Name FLUOROTRYPTOPHANE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code FTR _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code FTR _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 TRP _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 no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H11 F N2 O2' _Chem_comp.Formula_weight 222.216 _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 5FWG _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 Jun 9 14:11:36 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID INPQIVHQSQUEAJ-GTNTULIADJ InChIKey InChI 1.02b 17122 FTR InChI=1/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1/f/h15H InChI InChI 1.02b 17122 FTR N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 17122 FTR N[CH](Cc1c[nH]c2ccc(F)cc12)C(O)=O SMILES CACTVS 3.341 17122 FTR O=C(O)C(N)Cc2c1cc(F)ccc1nc2 SMILES ACDLabs 10.04 17122 FTR c1cc2c(cc1F)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17122 FTR c1cc2c(cc1F)c(c[nH]2)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17122 FTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17122 FTR 5-fluoro-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 17122 FTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . 15.086 . 24.061 . 36.315 . -0.755 0.072 3.534 . . 17122 FTR CA . CA . . C . . S 0 . . . . . . . . . . 15.385 . 22.562 . 36.194 . -0.075 0.417 2.234 . . 17122 FTR CB . CB . . C . . N 0 . . . . . . . . . . 16.784 . 22.361 . 35.557 . 0.238 -0.868 1.466 . . 17122 FTR CD1 . CD1 . . C . . N 0 . . . . . . . . . . 17.151 . 20.135 . 34.352 . 2.239 -0.398 -0.034 . . 17122 FTR CD2 . CD2 . . C . . N 0 . . . . . . . . . . 17.741 . 20.104 . 36.496 . 0.263 -0.268 -1.118 . . 17122 FTR CE2 . CE2 . . C . . N 0 . . . . . . . . . . 18.007 . 18.835 . 35.963 . 1.295 0.011 -2.032 . . 17122 FTR CE3 . CE3 . . C . . N 0 . . . . . . . . . . 18.006 . 20.312 . 37.834 . -1.067 -0.244 -1.540 . . 17122 FTR CG . CG . . C . . N 0 . . . . . . . . . . 17.208 . 20.927 . 35.454 . 0.918 -0.524 0.166 . . 17122 FTR CH2 . CH2 . . C . . N 0 . . . . . . . . . . 18.643 . 17.991 . 38.116 . -0.339 0.316 -3.758 . . 17122 FTR CZ2 . CZ2 . . C . . N 0 . . . . . . . . . . 18.432 . 17.768 . 36.771 . 0.977 0.301 -3.354 . . 17122 FTR CZ3 . CZ3 . . C . . N 0 . . . . . . . . . . 18.443 . 19.276 . 38.632 . -1.360 0.045 -2.855 . . 17122 FTR F . F . . F . . N 0 . . . . . . . . . . 18.662 . 19.536 . 39.926 . -2.646 0.066 -3.268 . . 17122 FTR H . H . . H . . N 0 . . . . . . . . . . 13.391 . 22.173 . 35.804 . 1.642 1.257 1.626 . . 17122 FTR H2 . H2 . . H . . N 0 . . . . . . . . . . 14.470 . 21.058 . 35.160 . 1.748 0.522 3.065 . . 17122 FTR HA . HA . . H . . N 0 . . . . . . . . . . 15.425 . 22.029 . 37.172 . -0.734 1.046 1.635 . . 17122 FTR HB2 . HB2 . . H . . N 0 . . . . . . . . . . 16.834 . 22.856 . 34.559 . 0.896 -1.497 2.065 . . 17122 FTR HB3 . HB3 . . H . . N 0 . . . . . . . . . . 17.551 . 22.957 . 36.102 . -0.688 -1.404 1.261 . . 17122 FTR HD1 . HD1 . . H . . N 0 . . . . . . . . . . 16.805 . 20.470 . 33.359 . 2.997 -0.530 0.724 . . 17122 FTR HE1 . HE1 . . H . . N 0 . . . . . . . . . . 17.592 . 18.068 . 34.025 . 3.363 0.063 -1.725 . . 17122 FTR HE3 . HE3 . . H . . N 0 . . . . . . . . . . 17.867 . 21.315 . 38.269 . -1.863 -0.454 -0.840 . . 17122 FTR HH2 . HH2 . . H . . N 0 . . . . . . . . . . 18.964 . 17.159 . 38.765 . -0.580 0.542 -4.786 . . 17122 FTR HXT . HXT . . H . . N 0 . . . . . . . . . . 15.734 . 25.640 . 37.145 . -2.530 -0.241 4.422 . . 17122 FTR HZ2 . HZ2 . . H . . N 0 . . . . . . . . . . 18.599 . 16.761 . 36.352 . 1.763 0.514 -4.064 . . 17122 FTR N . N . . N . . N 0 . . . . . . . . . . 14.312 . 22.041 . 35.385 . 1.172 1.139 2.511 . . 17122 FTR NE1 . NE1 . . N . . N 0 . . . . . . . . . . 17.585 . 18.865 . 34.662 . 2.484 -0.078 -1.341 . . 17122 FTR O . O . . O . . N 0 . . . . . . . . . . 14.186 . 24.629 . 35.662 . -0.096 -0.120 4.528 . . 17122 FTR OXT . OXT . . O . . N 0 . . . . . . . . . . 15.920 . 24.712 . 37.070 . -2.093 -0.020 3.588 . . 17122 FTR 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 . . 1 . 17122 FTR 2 . SING N H . . 2 . 17122 FTR 3 . SING N H2 . . 3 . 17122 FTR 4 . SING CA CB . . 4 . 17122 FTR 5 . SING CA C . . 5 . 17122 FTR 6 . SING CA HA . . 6 . 17122 FTR 7 . SING CB CG . . 7 . 17122 FTR 8 . SING CB HB2 . . 8 . 17122 FTR 9 . SING CB HB3 . . 9 . 17122 FTR 10 . SING CG CD2 . . 10 . 17122 FTR 11 . DOUB CG CD1 . . 11 . 17122 FTR 12 . DOUB CD2 CE2 . . 12 . 17122 FTR 13 . SING CD2 CE3 . . 13 . 17122 FTR 14 . SING CE2 NE1 . . 14 . 17122 FTR 15 . SING CE2 CZ2 . . 15 . 17122 FTR 16 . DOUB CE3 CZ3 . . 16 . 17122 FTR 17 . SING CE3 HE3 . . 17 . 17122 FTR 18 . SING CD1 NE1 . . 18 . 17122 FTR 19 . SING CD1 HD1 . . 19 . 17122 FTR 20 . SING NE1 HE1 . . 20 . 17122 FTR 21 . DOUB CZ2 CH2 . . 21 . 17122 FTR 22 . SING CZ2 HZ2 . . 22 . 17122 FTR 23 . SING CZ3 F . . 23 . 17122 FTR 24 . SING CZ3 CH2 . . 24 . 17122 FTR 25 . SING CH2 HH2 . . 25 . 17122 FTR 26 . DOUB C O . . 26 . 17122 FTR 27 . SING C OXT . . 27 . 17122 FTR 28 . SING OXT HXT . . 28 . 17122 FTR stop_ save_ save_chem_comp_G3P _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_G3P _Chem_comp.Entry_ID 17122 _Chem_comp.ID G3P _Chem_comp.Provenance PDB _Chem_comp.Name SN-GLYCEROL-3-PHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code G3P _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 G3P _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 H9 O6 P' _Chem_comp.Formula_weight 172.074 _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 2TSY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 12:50:38 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 AWUCVROLDVIAJX-GSVOUGTGSA-N InChIKey InChI 1.03 17122 G3P C(C(COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.0 17122 G3P C([C@H](COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17122 G3P InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 InChI InChI 1.03 17122 G3P O=P(OCC(O)CO)(O)O SMILES ACDLabs 12.01 17122 G3P OC[C@@H](O)CO[P](O)(O)=O SMILES_CANONICAL CACTVS 3.370 17122 G3P OC[CH](O)CO[P](O)(O)=O SMILES CACTVS 3.370 17122 G3P 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)-2,3-dihydroxypropyl dihydrogen phosphate' 'SYSTEMATIC NAME' ACDLabs 12.01 17122 G3P '[(2R)-2,3-dihydroxypropyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17122 G3P 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 O1 . O1 . . O . . N 0 . . . . no yes . . . . 23.851 . 41.167 . 10.051 . 4.379 0.302 -0.314 1 . 17122 G3P C1 . C1 . . C . . N 0 . . . . no no . . . . 24.040 . 42.479 . 9.583 . 3.156 0.705 0.305 2 . 17122 G3P C2 . C2 . . C . . R 0 . . . . no no . . . . 23.888 . 43.437 . 10.733 . 1.997 -0.105 -0.279 3 . 17122 G3P O2 . O2 . . O . . N 0 . . . . no no . . . . 25.185 . 43.823 . 11.072 . 2.159 -1.483 0.064 4 . 17122 G3P C3 . C3 . . C . . N 0 . . . . no no . . . . 23.164 . 44.727 . 10.244 . 0.675 0.410 0.291 5 . 17122 G3P O1P . O1P . . O . . N 0 . . . . no no . . . . 23.315 . 45.812 . 11.199 . -0.413 -0.267 -0.341 6 . 17122 G3P O4P . O4P . . O . . N 0 . . . . no no . . . . 22.855 . 48.218 . 12.132 . -2.898 -1.003 -0.786 7 . 17122 G3P O2P . O2P . . O . . N 0 . . . . no no . . . . 22.816 . 47.876 . 9.719 . -2.166 -0.144 1.472 8 . 17122 G3P O3P . O3P . . O . . N 0 . . . . no no . . . . 20.943 . 46.985 . 11.184 . -2.326 1.535 -0.406 9 . 17122 G3P P . P . . P . . N 0 . . . . no no . . . . 22.447 . 47.228 . 11.041 . -1.955 0.027 0.016 10 . 17122 G3P HO1 . HO1 . . H . . N 0 . . . . no no . . . . 23.946 . 40.556 . 9.330 . 5.158 0.776 0.009 11 . 17122 G3P H11 . H11 . . H . . N 0 . . . . no no . . . . 25.048 . 42.576 . 9.152 . 3.217 0.529 1.379 12 . 17122 G3P H12 . H12 . . H . . N 0 . . . . no no . . . . 23.291 . 42.707 . 8.811 . 2.987 1.766 0.120 13 . 17122 G3P H2 . H2 . . H . . N 0 . . . . no no . . . . 23.328 . 42.974 . 11.559 . 1.991 0.000 -1.364 14 . 17122 G3P HO2 . HO2 . . H . . N 0 . . . . no no . . . . 25.154 . 44.434 . 11.799 . 2.174 -1.652 1.016 15 . 17122 G3P H31 . H31 . . H . . N 0 . . . . no no . . . . 23.600 . 45.036 . 9.282 . 0.645 0.224 1.365 16 . 17122 G3P H32 . H32 . . H . . N 0 . . . . no no . . . . 22.093 . 44.509 . 10.120 . 0.593 1.482 0.106 17 . 17122 G3P HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 20.497 . 47.290 . 10.403 . -2.212 1.719 -1.349 18 . 17122 G3P HOP4 . HOP4 . . H . . N 0 . . . . no no . . . . 23.236 . 48.991 . 11.732 . -3.842 -0.884 -0.619 19 . 17122 G3P 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 O1 C1 no N 1 . 17122 G3P 2 . SING C1 C2 no N 2 . 17122 G3P 3 . SING C2 O2 no N 3 . 17122 G3P 4 . SING C2 C3 no N 4 . 17122 G3P 5 . SING C3 O1P no N 5 . 17122 G3P 6 . SING O1P P no N 6 . 17122 G3P 7 . SING O4P P no N 7 . 17122 G3P 8 . DOUB O2P P no N 8 . 17122 G3P 9 . SING O3P P no N 9 . 17122 G3P 10 . SING O1 HO1 no N 10 . 17122 G3P 11 . SING C1 H11 no N 11 . 17122 G3P 12 . SING C1 H12 no N 12 . 17122 G3P 13 . SING C2 H2 no N 13 . 17122 G3P 14 . SING O2 HO2 no N 14 . 17122 G3P 15 . SING C3 H31 no N 15 . 17122 G3P 16 . SING C3 H32 no N 16 . 17122 G3P 17 . SING O3P HOP3 no N 17 . 17122 G3P 18 . SING O4P HOP4 no N 18 . 17122 G3P stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TIM 'natural abundance' . . 1 $TIM . . 1.2 . . mM . . . . 17122 1 2 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 17122 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17122 1 4 G3P 'natural abundance' . . 2 $G3P . . 0-10 . . mM . . . . 17122 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17122 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'G3P was titrated into solution' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TIM 'natural abundance' . . 1 $TIM . . 2.1 . . mM . . . . 17122 2 2 Tris-HCl 'natural abundance' . . . . . . 50 . . mM . . . . 17122 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 17122 2 4 G3P 'natural abundance' . . 2 $G3P . . . 0 5.75 mM . . . . 17122 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17122 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17122 2 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 17122 _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 17122 1 pH 6.8 . pH 17122 1 pressure 1 . atm 17122 1 temperature 273 . K 17122 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17122 _Sample_condition_list.ID 2 _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 17122 2 pH 6.8 . pH 17122 2 pressure 1 . atm 17122 2 temperature 303 . K 17122 2 stop_ save_ ############################ # Computer software used # ############################ save_MOLSCRIPT _Software.Sf_category software _Software.Sf_framecode MOLSCRIPT _Software.Entry_ID 17122 _Software.ID 1 _Software.Name MOLSCRIPT _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kraulis, 1991' . . 17122 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 17122 1 stop_ save_ save_RASTER3D _Software.Sf_category software _Software.Sf_framecode RASTER3D _Software.Entry_ID 17122 _Software.ID 2 _Software.Name RASTER3D _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Merritt & Bacon, 1997' . . 17122 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 17122 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 300 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17122 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17122 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 17122 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 300 . . . 17122 1 2 spectrometer_2 Bruker DRX . 400 . . . 17122 1 3 spectrometer_3 Bruker DRX . 600 . . . 17122 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 17122 _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 '19F NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17122 1 2 '19F NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 17122 1 3 '31P NMR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17122 1 4 '31P NMR' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 17122 1 stop_ save_ ######################## # Kinetic parameters # ######################## #################### # Chemical rates # #################### save_Chemical_rate_list_1 _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list_1 _Chemical_rate_list.Entry_ID 17122 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '19F NMR' 1 $sample_1 isotropic 17122 1 3 '31P NMR' 2 $sample_2 isotropic 17122 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $MOLSCRIPT . . 17122 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . k . . 1400 . s-1 . . . . . 17122 1 2 1 . 1 1 . . . . . . k . . 1000 . s-1 . . . . . 17122 1 stop_ save_ save_Chemical_rate_list_2 _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list_2 _Chemical_rate_list.Entry_ID 17122 _Chemical_rate_list.ID 2 _Chemical_rate_list.Sample_condition_list_ID 2 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_2 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 2 '19F NMR' 1 $sample_1 isotropic 17122 2 4 '31P NMR' 2 $sample_2 isotropic 17122 2 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $MOLSCRIPT . . 17122 2 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 . . . . . . k . 1400 . . s-1 . . . . . 17122 2 2 1 . 1 1 . . . . . . k . 1000 . . s-1 . . . . . 17122 2 stop_ save_