data_2396 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2396 _Entry.Title ; Mapping the Substrate-Binding Site of a Human Class Mu Glutathione Transferase Using Nuclear Magnetic Resonance Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Christopher Penington . J. . 2396 2 Gordon Rule . S. . 2396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 18 2396 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 4 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2396 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2396 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2396 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2396 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2396 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Penington, Christopher J., Rule, Gordon S., "Mapping the Substrate-Binding Site of a Human Class Mu Glutathione Transferase Using Nuclear Magnetic Resonance Spectroscopy," Biochemistry 31 (11), 2912-2920 (1992). ; _Citation.Title ; Mapping the Substrate-Binding Site of a Human Class Mu Glutathione Transferase Using Nuclear Magnetic Resonance Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 11 _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 2912 _Citation.Page_last 2920 _Citation.Year 1992 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christopher Penington . J. . 2396 1 2 Gordon Rule . S. . 2396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_glutathione_transferase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_glutathione_transferase _Assembly.Entry_ID 2396 _Assembly.ID 1 _Assembly.Name 'glutathione transferase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'glutathione transferase' 1 $glutathione_transferase . . . . . . . . . 2396 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'glutathione transferase' system 2396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glutathione_transferase _Entity.Sf_category entity _Entity.Sf_framecode glutathione_transferase _Entity.Entry_ID 2396 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'glutathione transferase' _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 ; MPMTLGYWNIRGLAHSIRLL LEYTDSSYEEKKYTMGDAPD YDRSQWLNEKFKLGLDFPNL PYLIDGTHKITQSNAILRYI ARKHNLCGESEKEQIREDIL ENQFMDSRMQLAKLCYDPDF EKLKPEYLQALPEMLKLYSQ FLGKQPWFLGDKITFVDFIA YDVLERNQVFEPSCLDAFPN LKDFISRFEGLEKISAYMKS SRFLPRPVFTKMAVWGNK ; _Entity.Polymer_seq_one_letter_code ; MPMTLGYWNIRGLAHSIRLL LEYTDSSYEEKKYTMGDAPD YDRSQWLNEKFKLGLDFPNL PYLIDGTHKITQSNAILRYI ARKHNLCGESEKEQIREDIL ENQFMDSRMQLAKLCYDPDF EKLKPEYLQALPEMLKLYSQ FLGKQPWFLGDKITFVDFIA YDVLERNQVFEPSCLDAFPN LKDFISRFEGLEKISAYMKS SRFLPRPVFTKMAVWGNK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 218 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.5.1.18 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1HNA . "Crystal Structure Of Human Class Mu Glutathione Transferase Gstm2-2: Effects Of Lattice Packing On Conformational Heterogeneity" . . . . . 99.54 217 99.54 100.00 1.68e-157 . . . . 2396 1 2 no PDB 1HNB . "Crystal Structure Of Human Class Mu Glutathione Transferase Gstm2-2: Effects Of Lattice Packing On Conformational Heterogeneity" . . . . . 99.54 217 99.54 100.00 1.68e-157 . . . . 2396 1 3 no PDB 1HNC . "Crystal Structure Of Human Class Mu Glutathione Transferase Gstm2-2: Effects Of Lattice Packing On Conformational Heterogeneity" . . . . . 99.54 217 99.54 100.00 1.68e-157 . . . . 2396 1 4 no PDB 1XW5 . "Human Glutathione S-transferase M2-2 (e.c.2.5.1.18) Complexed With Glutathione, Monoclinic Crystal Form" . . . . . 99.54 217 100.00 100.00 1.21e-158 . . . . 2396 1 5 no PDB 1YKC . "Human Glutathione S-transferase M2-2 (e.c.2.5.1.18) Complexed With Glutathione-disulfide" . . . . . 99.54 217 100.00 100.00 1.21e-158 . . . . 2396 1 6 no PDB 2AB6 . "Human Glutathione S-Transferase M2-2 (E.C.2.5.1.18) Complexed With S-Methylglutathione" . . . . . 99.54 217 100.00 100.00 1.21e-158 . . . . 2396 1 7 no PDB 2C4J . "Human Glutathione-S-Transferase M2-2 T210s Mutant In Complex With Glutathione-Styrene Oxide Conjugate" . . . . . 100.00 218 99.54 100.00 4.40e-159 . . . . 2396 1 8 no PDB 2GTU . "Ligand-Free Human Glutathione S-Transferase M2-2 (E.C.2.5.1.18), Monoclinic Crystal Form" . . . . . 99.54 217 100.00 100.00 1.21e-158 . . . . 2396 1 9 no PDB 3GTU . "Ligand-Free Heterodimeric Human Glutathione S-Transferase M2-3 (Ec 2.5.1.18), Monoclinic Crystal Form" . . . . . 99.54 217 100.00 100.00 1.21e-158 . . . . 2396 1 10 no PDB 3GUR . "Crystal Structure Of Mu Class Glutathione S-Transferase (Gstm2-2) In Complex With Glutathione And 6-(7-Nitro-2,1,3-Benzoxadiazo" . . . . . 99.54 217 100.00 100.00 1.21e-158 . . . . 2396 1 11 no DBJ BAG61446 . "unnamed protein product [Homo sapiens]" . . . . . 86.70 191 99.47 99.47 1.79e-135 . . . . 2396 1 12 no GB AAA60963 . "glutathione transferase [Homo sapiens]" . . . . . 100.00 218 100.00 100.00 1.25e-159 . . . . 2396 1 13 no GB AAI05039 . "Glutathione S-transferase mu 2 (muscle) [Homo sapiens]" . . . . . 100.00 218 100.00 100.00 1.25e-159 . . . . 2396 1 14 no GB AAI05067 . "Glutathione S-transferase mu 2 (muscle) [Homo sapiens]" . . . . . 100.00 218 100.00 100.00 1.25e-159 . . . . 2396 1 15 no GB AAI10381 . "Glutathione S-transferase mu 2 (muscle) [Homo sapiens]" . . . . . 100.00 218 99.54 99.54 1.73e-158 . . . . 2396 1 16 no GB AAV38746 . "glutathione S-transferase M2 (muscle) [synthetic construct]" . . . . . 100.00 219 100.00 100.00 1.76e-159 . . . . 2396 1 17 no REF NP_000839 . "glutathione S-transferase Mu 2 isoform 1 [Homo sapiens]" . . . . . 100.00 218 100.00 100.00 1.25e-159 . . . . 2396 1 18 no REF NP_001135840 . "glutathione S-transferase Mu 2 isoform 2 [Homo sapiens]" . . . . . 86.70 191 100.00 100.00 2.75e-136 . . . . 2396 1 19 no REF XP_004026326 . "PREDICTED: glutathione S-transferase Mu 2 isoform 1 [Gorilla gorilla gorilla]" . . . . . 100.00 218 98.62 99.54 1.68e-157 . . . . 2396 1 20 no REF XP_004026327 . "PREDICTED: glutathione S-transferase Mu 2 isoform 2 [Gorilla gorilla gorilla]" . . . . . 100.00 218 97.71 99.08 1.20e-155 . . . . 2396 1 21 no REF XP_009428156 . "PREDICTED: glutathione S-transferase Mu 2 isoform X1 [Pan troglodytes]" . . . . . 72.94 174 97.48 97.48 1.49e-106 . . . . 2396 1 22 no SP P28161 . "RecName: Full=Glutathione S-transferase Mu 2; AltName: Full=GST class-mu 2; AltName: Full=GSTM2-2" . . . . . 100.00 218 100.00 100.00 1.25e-159 . . . . 2396 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'class Mu' variant 2396 1 'glutathione transferase' common 2396 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 . MET . 2396 1 2 . PRO . 2396 1 3 . MET . 2396 1 4 . THR . 2396 1 5 . LEU . 2396 1 6 . GLY . 2396 1 7 . TYR . 2396 1 8 . TRP . 2396 1 9 . ASN . 2396 1 10 . ILE . 2396 1 11 . ARG . 2396 1 12 . GLY . 2396 1 13 . LEU . 2396 1 14 . ALA . 2396 1 15 . HIS . 2396 1 16 . SER . 2396 1 17 . ILE . 2396 1 18 . ARG . 2396 1 19 . LEU . 2396 1 20 . LEU . 2396 1 21 . LEU . 2396 1 22 . GLU . 2396 1 23 . TYR . 2396 1 24 . THR . 2396 1 25 . ASP . 2396 1 26 . SER . 2396 1 27 . SER . 2396 1 28 . TYR . 2396 1 29 . GLU . 2396 1 30 . GLU . 2396 1 31 . LYS . 2396 1 32 . LYS . 2396 1 33 . TYR . 2396 1 34 . THR . 2396 1 35 . MET . 2396 1 36 . GLY . 2396 1 37 . ASP . 2396 1 38 . ALA . 2396 1 39 . PRO . 2396 1 40 . ASP . 2396 1 41 . TYR . 2396 1 42 . ASP . 2396 1 43 . ARG . 2396 1 44 . SER . 2396 1 45 . GLN . 2396 1 46 . TRP . 2396 1 47 . LEU . 2396 1 48 . ASN . 2396 1 49 . GLU . 2396 1 50 . LYS . 2396 1 51 . PHE . 2396 1 52 . LYS . 2396 1 53 . LEU . 2396 1 54 . GLY . 2396 1 55 . LEU . 2396 1 56 . ASP . 2396 1 57 . PHE . 2396 1 58 . PRO . 2396 1 59 . ASN . 2396 1 60 . LEU . 2396 1 61 . PRO . 2396 1 62 . TYR . 2396 1 63 . LEU . 2396 1 64 . ILE . 2396 1 65 . ASP . 2396 1 66 . GLY . 2396 1 67 . THR . 2396 1 68 . HIS . 2396 1 69 . LYS . 2396 1 70 . ILE . 2396 1 71 . THR . 2396 1 72 . GLN . 2396 1 73 . SER . 2396 1 74 . ASN . 2396 1 75 . ALA . 2396 1 76 . ILE . 2396 1 77 . LEU . 2396 1 78 . ARG . 2396 1 79 . TYR . 2396 1 80 . ILE . 2396 1 81 . ALA . 2396 1 82 . ARG . 2396 1 83 . LYS . 2396 1 84 . HIS . 2396 1 85 . ASN . 2396 1 86 . LEU . 2396 1 87 . CYS . 2396 1 88 . GLY . 2396 1 89 . GLU . 2396 1 90 . SER . 2396 1 91 . GLU . 2396 1 92 . LYS . 2396 1 93 . GLU . 2396 1 94 . GLN . 2396 1 95 . ILE . 2396 1 96 . ARG . 2396 1 97 . GLU . 2396 1 98 . ASP . 2396 1 99 . ILE . 2396 1 100 . LEU . 2396 1 101 . GLU . 2396 1 102 . ASN . 2396 1 103 . GLN . 2396 1 104 . PHE . 2396 1 105 . MET . 2396 1 106 . ASP . 2396 1 107 . SER . 2396 1 108 . ARG . 2396 1 109 . MET . 2396 1 110 . GLN . 2396 1 111 . LEU . 2396 1 112 . ALA . 2396 1 113 . LYS . 2396 1 114 . LEU . 2396 1 115 . CYS . 2396 1 116 . TYR . 2396 1 117 . ASP . 2396 1 118 . PRO . 2396 1 119 . ASP . 2396 1 120 . PHE . 2396 1 121 . GLU . 2396 1 122 . LYS . 2396 1 123 . LEU . 2396 1 124 . LYS . 2396 1 125 . PRO . 2396 1 126 . GLU . 2396 1 127 . TYR . 2396 1 128 . LEU . 2396 1 129 . GLN . 2396 1 130 . ALA . 2396 1 131 . LEU . 2396 1 132 . PRO . 2396 1 133 . GLU . 2396 1 134 . MET . 2396 1 135 . LEU . 2396 1 136 . LYS . 2396 1 137 . LEU . 2396 1 138 . TYR . 2396 1 139 . SER . 2396 1 140 . GLN . 2396 1 141 . PHE . 2396 1 142 . LEU . 2396 1 143 . GLY . 2396 1 144 . LYS . 2396 1 145 . GLN . 2396 1 146 . PRO . 2396 1 147 . TRP . 2396 1 148 . PHE . 2396 1 149 . LEU . 2396 1 150 . GLY . 2396 1 151 . ASP . 2396 1 152 . LYS . 2396 1 153 . ILE . 2396 1 154 . THR . 2396 1 155 . PHE . 2396 1 156 . VAL . 2396 1 157 . ASP . 2396 1 158 . PHE . 2396 1 159 . ILE . 2396 1 160 . ALA . 2396 1 161 . TYR . 2396 1 162 . ASP . 2396 1 163 . VAL . 2396 1 164 . LEU . 2396 1 165 . GLU . 2396 1 166 . ARG . 2396 1 167 . ASN . 2396 1 168 . GLN . 2396 1 169 . VAL . 2396 1 170 . PHE . 2396 1 171 . GLU . 2396 1 172 . PRO . 2396 1 173 . SER . 2396 1 174 . CYS . 2396 1 175 . LEU . 2396 1 176 . ASP . 2396 1 177 . ALA . 2396 1 178 . PHE . 2396 1 179 . PRO . 2396 1 180 . ASN . 2396 1 181 . LEU . 2396 1 182 . LYS . 2396 1 183 . ASP . 2396 1 184 . PHE . 2396 1 185 . ILE . 2396 1 186 . SER . 2396 1 187 . ARG . 2396 1 188 . PHE . 2396 1 189 . GLU . 2396 1 190 . GLY . 2396 1 191 . LEU . 2396 1 192 . GLU . 2396 1 193 . LYS . 2396 1 194 . ILE . 2396 1 195 . SER . 2396 1 196 . ALA . 2396 1 197 . TYR . 2396 1 198 . MET . 2396 1 199 . LYS . 2396 1 200 . SER . 2396 1 201 . SER . 2396 1 202 . ARG . 2396 1 203 . PHE . 2396 1 204 . LEU . 2396 1 205 . PRO . 2396 1 206 . ARG . 2396 1 207 . PRO . 2396 1 208 . VAL . 2396 1 209 . PHE . 2396 1 210 . THR . 2396 1 211 . LYS . 2396 1 212 . MET . 2396 1 213 . ALA . 2396 1 214 . VAL . 2396 1 215 . TRP . 2396 1 216 . GLY . 2396 1 217 . ASN . 2396 1 218 . LYS . 2396 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 2396 1 . PRO 2 2 2396 1 . MET 3 3 2396 1 . THR 4 4 2396 1 . LEU 5 5 2396 1 . GLY 6 6 2396 1 . TYR 7 7 2396 1 . TRP 8 8 2396 1 . ASN 9 9 2396 1 . ILE 10 10 2396 1 . ARG 11 11 2396 1 . GLY 12 12 2396 1 . LEU 13 13 2396 1 . ALA 14 14 2396 1 . HIS 15 15 2396 1 . SER 16 16 2396 1 . ILE 17 17 2396 1 . ARG 18 18 2396 1 . LEU 19 19 2396 1 . LEU 20 20 2396 1 . LEU 21 21 2396 1 . GLU 22 22 2396 1 . TYR 23 23 2396 1 . THR 24 24 2396 1 . ASP 25 25 2396 1 . SER 26 26 2396 1 . SER 27 27 2396 1 . TYR 28 28 2396 1 . GLU 29 29 2396 1 . GLU 30 30 2396 1 . LYS 31 31 2396 1 . LYS 32 32 2396 1 . TYR 33 33 2396 1 . THR 34 34 2396 1 . MET 35 35 2396 1 . GLY 36 36 2396 1 . ASP 37 37 2396 1 . ALA 38 38 2396 1 . PRO 39 39 2396 1 . ASP 40 40 2396 1 . TYR 41 41 2396 1 . ASP 42 42 2396 1 . ARG 43 43 2396 1 . SER 44 44 2396 1 . GLN 45 45 2396 1 . TRP 46 46 2396 1 . LEU 47 47 2396 1 . ASN 48 48 2396 1 . GLU 49 49 2396 1 . LYS 50 50 2396 1 . PHE 51 51 2396 1 . LYS 52 52 2396 1 . LEU 53 53 2396 1 . GLY 54 54 2396 1 . LEU 55 55 2396 1 . ASP 56 56 2396 1 . PHE 57 57 2396 1 . PRO 58 58 2396 1 . ASN 59 59 2396 1 . LEU 60 60 2396 1 . PRO 61 61 2396 1 . TYR 62 62 2396 1 . LEU 63 63 2396 1 . ILE 64 64 2396 1 . ASP 65 65 2396 1 . GLY 66 66 2396 1 . THR 67 67 2396 1 . HIS 68 68 2396 1 . LYS 69 69 2396 1 . ILE 70 70 2396 1 . THR 71 71 2396 1 . GLN 72 72 2396 1 . SER 73 73 2396 1 . ASN 74 74 2396 1 . ALA 75 75 2396 1 . ILE 76 76 2396 1 . LEU 77 77 2396 1 . ARG 78 78 2396 1 . TYR 79 79 2396 1 . ILE 80 80 2396 1 . ALA 81 81 2396 1 . ARG 82 82 2396 1 . LYS 83 83 2396 1 . HIS 84 84 2396 1 . ASN 85 85 2396 1 . LEU 86 86 2396 1 . CYS 87 87 2396 1 . GLY 88 88 2396 1 . GLU 89 89 2396 1 . SER 90 90 2396 1 . GLU 91 91 2396 1 . LYS 92 92 2396 1 . GLU 93 93 2396 1 . GLN 94 94 2396 1 . ILE 95 95 2396 1 . ARG 96 96 2396 1 . GLU 97 97 2396 1 . ASP 98 98 2396 1 . ILE 99 99 2396 1 . LEU 100 100 2396 1 . GLU 101 101 2396 1 . ASN 102 102 2396 1 . GLN 103 103 2396 1 . PHE 104 104 2396 1 . MET 105 105 2396 1 . ASP 106 106 2396 1 . SER 107 107 2396 1 . ARG 108 108 2396 1 . MET 109 109 2396 1 . GLN 110 110 2396 1 . LEU 111 111 2396 1 . ALA 112 112 2396 1 . LYS 113 113 2396 1 . LEU 114 114 2396 1 . CYS 115 115 2396 1 . TYR 116 116 2396 1 . ASP 117 117 2396 1 . PRO 118 118 2396 1 . ASP 119 119 2396 1 . PHE 120 120 2396 1 . GLU 121 121 2396 1 . LYS 122 122 2396 1 . LEU 123 123 2396 1 . LYS 124 124 2396 1 . PRO 125 125 2396 1 . GLU 126 126 2396 1 . TYR 127 127 2396 1 . LEU 128 128 2396 1 . GLN 129 129 2396 1 . ALA 130 130 2396 1 . LEU 131 131 2396 1 . PRO 132 132 2396 1 . GLU 133 133 2396 1 . MET 134 134 2396 1 . LEU 135 135 2396 1 . LYS 136 136 2396 1 . LEU 137 137 2396 1 . TYR 138 138 2396 1 . SER 139 139 2396 1 . GLN 140 140 2396 1 . PHE 141 141 2396 1 . LEU 142 142 2396 1 . GLY 143 143 2396 1 . LYS 144 144 2396 1 . GLN 145 145 2396 1 . PRO 146 146 2396 1 . TRP 147 147 2396 1 . PHE 148 148 2396 1 . LEU 149 149 2396 1 . GLY 150 150 2396 1 . ASP 151 151 2396 1 . LYS 152 152 2396 1 . ILE 153 153 2396 1 . THR 154 154 2396 1 . PHE 155 155 2396 1 . VAL 156 156 2396 1 . ASP 157 157 2396 1 . PHE 158 158 2396 1 . ILE 159 159 2396 1 . ALA 160 160 2396 1 . TYR 161 161 2396 1 . ASP 162 162 2396 1 . VAL 163 163 2396 1 . LEU 164 164 2396 1 . GLU 165 165 2396 1 . ARG 166 166 2396 1 . ASN 167 167 2396 1 . GLN 168 168 2396 1 . VAL 169 169 2396 1 . PHE 170 170 2396 1 . GLU 171 171 2396 1 . PRO 172 172 2396 1 . SER 173 173 2396 1 . CYS 174 174 2396 1 . LEU 175 175 2396 1 . ASP 176 176 2396 1 . ALA 177 177 2396 1 . PHE 178 178 2396 1 . PRO 179 179 2396 1 . ASN 180 180 2396 1 . LEU 181 181 2396 1 . LYS 182 182 2396 1 . ASP 183 183 2396 1 . PHE 184 184 2396 1 . ILE 185 185 2396 1 . SER 186 186 2396 1 . ARG 187 187 2396 1 . PHE 188 188 2396 1 . GLU 189 189 2396 1 . GLY 190 190 2396 1 . LEU 191 191 2396 1 . GLU 192 192 2396 1 . LYS 193 193 2396 1 . ILE 194 194 2396 1 . SER 195 195 2396 1 . ALA 196 196 2396 1 . TYR 197 197 2396 1 . MET 198 198 2396 1 . LYS 199 199 2396 1 . SER 200 200 2396 1 . SER 201 201 2396 1 . ARG 202 202 2396 1 . PHE 203 203 2396 1 . LEU 204 204 2396 1 . PRO 205 205 2396 1 . ARG 206 206 2396 1 . PRO 207 207 2396 1 . VAL 208 208 2396 1 . PHE 209 209 2396 1 . THR 210 210 2396 1 . LYS 211 211 2396 1 . MET 212 212 2396 1 . ALA 213 213 2396 1 . VAL 214 214 2396 1 . TRP 215 215 2396 1 . GLY 216 216 2396 1 . ASN 217 217 2396 1 . LYS 218 218 2396 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 2396 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $glutathione_transferase . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . muscle . . . . . . . . . . . . . . . . 2396 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 2396 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $glutathione_transferase . 'not available' 'Escherichia coli' . . . Escherichia coli N4830 . . . . . . . . . . . . . . . . . . . . . . 2396 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2396 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2396 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . na 2396 1 temperature 298 . K 2396 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2396 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2396 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2396 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 2396 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2396 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2396 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H . HOD . . . . . ppm 4.8 . . . . . . 1 $entry_citation . . 1 $entry_citation 2396 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 2396 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 TYR HE1 H 1 6.73 . . 1 . . . . . . . . 2396 1 2 . 1 1 7 7 TYR HE2 H 1 6.73 . . 1 . . . . . . . . 2396 1 3 . 1 1 23 23 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 2396 1 4 . 1 1 23 23 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 2396 1 5 . 1 1 28 28 TYR HE1 H 1 6.6 . . 1 . . . . . . . . 2396 1 6 . 1 1 28 28 TYR HE2 H 1 6.6 . . 1 . . . . . . . . 2396 1 7 . 1 1 33 33 TYR HE1 H 1 6.62 . . 1 . . . . . . . . 2396 1 8 . 1 1 33 33 TYR HE2 H 1 6.62 . . 1 . . . . . . . . 2396 1 9 . 1 1 41 41 TYR HE1 H 1 6.68 . . 1 . . . . . . . . 2396 1 10 . 1 1 41 41 TYR HE2 H 1 6.68 . . 1 . . . . . . . . 2396 1 11 . 1 1 116 116 TYR HE1 H 1 6.33 . . 1 . . . . . . . . 2396 1 12 . 1 1 116 116 TYR HE2 H 1 6.33 . . 1 . . . . . . . . 2396 1 13 . 1 1 127 127 TYR HE1 H 1 6.45 . . 1 . . . . . . . . 2396 1 14 . 1 1 127 127 TYR HE2 H 1 6.45 . . 1 . . . . . . . . 2396 1 15 . 1 1 138 138 TYR HE1 H 1 5.68 . . 1 . . . . . . . . 2396 1 16 . 1 1 138 138 TYR HE2 H 1 5.68 . . 1 . . . . . . . . 2396 1 17 . 1 1 197 197 TYR HE1 H 1 6.82 . . 1 . . . . . . . . 2396 1 18 . 1 1 197 197 TYR HE2 H 1 6.82 . . 1 . . . . . . . . 2396 1 stop_ save_