data_17341 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17341 _Entry.Title ; 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine as a Substrate of Cytochrome P450 2D6: Allosteric Effects of NADPH-Cytochrome P450 Reductase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-02 _Entry.Accession_date 2010-12-02 _Entry.Last_release_date 2012-06-06 _Entry.Original_release_date 2012-06-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 S. Modi . . . 17341 2 D. Gilham . E. . 17341 3 M. Sutclffe . J. . 17341 4 L.Y. Lian . . . 17341 5 W. Primrose . U. . 17341 6 C. Wolf . R. . 17341 7 G. Roberts . C.K. . 17341 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID binding_constants 1 17341 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 1 17341 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 . . 2012-06-06 2010-12-02 original author . 17341 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17341 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title '1-Methyl-4-phenyl-1,2,3,6-tetrahydrophyridine as a Substrate of Cytochrome P450 2D6: Allosteric Effects of NADPH-Cytochrome P450 Reductase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4461 _Citation.Page_last 4470 _Citation.Year 1997 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 S. Modi . . . 17341 1 2 D. Gilham . E. . 17341 1 3 M. Sutclffe . J. . 17341 1 4 L.Y. Lian . . . 17341 1 5 W. Primrose . U. . 17341 1 6 C. Wolf . R. . 17341 1 7 G. Roberts . C.K. . 17341 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17341 _Assembly.ID 1 _Assembly.Name 'CYP 2D6/MPTP complex' _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 'CYP 2D6' 1 $CYP_2D6 A . yes native no no . . . 17341 1 2 MPTP 2 $MPTP B . yes native no no . . . 17341 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CYP_2D6 _Entity.Sf_category entity _Entity.Sf_framecode CYP_2D6 _Entity.Entry_ID 17341 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CYP_2D6 _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 ; MAKKTSSKGKLPPGPLPLPG LGNLLHVDFQNTPYCFDQLR RRFGDVFSLQLAWTPVVVLN GLAAVREALVTHGEDTADRP PVPITQILGFGPRSQGVFLA RYGPAWREQRRFSVSTLRNL GLGKKSLEQWVTEEAACLCA AFANHSGRPFRPNGLLDKAV SNVIASLTCGRRFEYDDPRF LRLLDLAQEGLKEESGFLRE VLNAVPVDRHIPALAGKVLR FQKAFLTQLDELLTEHRMTW DPAQPPRDLTEAFLAEMEKA KGNPESSFNDENLRIVVADL FSAGMVTTSTTLAWGLLLMI LHPDVQRRVQQEIDDVIGQV RRPEMGDQAHMPYTTAVIHE VQRFGDIVPLGMTHMTSRDI EVQGFRIPKGTTLITNLSSV LKDEAVWEKPFRFHPEHFLD AQGHFVKPEAFLPFSAGRRA CLGEPLARMELFLFFTSLLQ HFSFSVPTGQPRPSHHGVFA FLVSPSPYELCAVPRHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 479 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2F9Q . "Crystal Structure Of Human Cytochrome P450 2d6" . . . . . 100.00 479 100.00 100.00 0.00e+00 . . . . 17341 1 2 no PDB 3QM4 . "Human Cytochrome P450 (Cyp) 2d6 - Prinomastat Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 3 no PDB 3TBG . "Human Cytochrome P450 2d6 With Two Thioridazines Bound In Active Site" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 4 no PDB 3TDA . "Competitive Replacement Of Thioridazine By Prinomastat In Crystals Of Cytochrome P450 2d6" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 5 no PDB 4WNT . "Human Cytochrome P450 2d6 Ajmalicine Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 6 no PDB 4WNU . "Human Cytochrome P450 2d6 Quinidine Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 7 no PDB 4WNV . "Human Cytochrome P450 2d6 Quinine Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 8 no PDB 4WNW . "Human Cytochrome P450 2d6 Thioridazine Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 9 no PDB 4XRY . "Human Cytochrome P450 2d6 Bace1 Inhibitor 5 Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 10 no PDB 4XRZ . "Human Cytochrome P450 2d6 Bace1 Inhibitor 6 Complex" . . . . . 100.00 479 99.37 99.58 0.00e+00 . . . . 17341 1 11 no EMBL CAA30807 . "cytochrome P450 db1 [Homo sapiens]" . . . . . 99.16 497 97.47 98.11 0.00e+00 . . . . 17341 1 12 no GB AAA36403 . "cytochrome P450db1, partial [Homo sapiens]" . . . . . 77.87 373 98.93 99.46 0.00e+00 . . . . 17341 1 13 no GB AAA52153 . "debrisoquine 4-hydroxylase [Homo sapiens]" . . . . . 99.16 497 97.47 98.11 0.00e+00 . . . . 17341 1 14 no GB AAA53500 . "cytochrome P450 IID6 [Homo sapiens]" . . . . . 99.16 497 97.26 98.11 0.00e+00 . . . . 17341 1 15 no GB AAH75023 . "Cytochrome P450, family 2, subfamily D, polypeptide 6 [Homo sapiens]" . . . . . 99.16 497 97.26 98.11 0.00e+00 . . . . 17341 1 16 no GB AAH75024 . "Cytochrome P450, family 2, subfamily D, polypeptide 6 [Homo sapiens]" . . . . . 99.16 497 97.26 98.11 0.00e+00 . . . . 17341 1 17 no REF NP_000097 . "cytochrome P450 2D6 isoform 1 [Homo sapiens]" . . . . . 99.16 497 97.26 98.11 0.00e+00 . . . . 17341 1 18 no REF NP_001035712 . "cytochrome P450 2D6 [Pan troglodytes]" . . . . . 93.95 497 98.00 99.11 0.00e+00 . . . . 17341 1 19 no REF XP_005278411 . "PREDICTED: cytochrome P450 2D6 isoform X6 [Homo sapiens]" . . . . . 68.48 397 98.78 99.39 0.00e+00 . . . . 17341 1 20 no REF XP_008975012 . "PREDICTED: cytochrome P450 2D6-like, partial [Pan paniscus]" . . . . . 50.31 324 98.76 98.76 8.44e-168 . . . . 17341 1 21 no REF XP_011528268 . "PREDICTED: cytochrome P450 2D6 isoform X1 [Homo sapiens]" . . . . . 96.45 502 97.19 98.05 0.00e+00 . . . . 17341 1 22 no SP P10635 . "RecName: Full=Cytochrome P450 2D6; AltName: Full=CYPIID6; AltName: Full=Cholesterol 25-hydroxylase; AltName: Full=Cytochrome P4" . . . . . 99.16 497 97.26 98.11 0.00e+00 . . . . 17341 1 23 no SP Q2XNC8 . "RecName: Full=Cytochrome P450 2D6; AltName: Full=CYPIID6; AltName: Full=Cholesterol 25-hydroxylase" . . . . . 93.95 497 98.00 99.11 0.00e+00 . . . . 17341 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 . 17341 1 2 . ALA . 17341 1 3 . LYS . 17341 1 4 . LYS . 17341 1 5 . THR . 17341 1 6 . SER . 17341 1 7 . SER . 17341 1 8 . LYS . 17341 1 9 . GLY . 17341 1 10 . LYS . 17341 1 11 . LEU . 17341 1 12 . PRO . 17341 1 13 . PRO . 17341 1 14 . GLY . 17341 1 15 . PRO . 17341 1 16 . LEU . 17341 1 17 . PRO . 17341 1 18 . LEU . 17341 1 19 . PRO . 17341 1 20 . GLY . 17341 1 21 . LEU . 17341 1 22 . GLY . 17341 1 23 . ASN . 17341 1 24 . LEU . 17341 1 25 . LEU . 17341 1 26 . HIS . 17341 1 27 . VAL . 17341 1 28 . ASP . 17341 1 29 . PHE . 17341 1 30 . GLN . 17341 1 31 . ASN . 17341 1 32 . THR . 17341 1 33 . PRO . 17341 1 34 . TYR . 17341 1 35 . CYS . 17341 1 36 . PHE . 17341 1 37 . ASP . 17341 1 38 . GLN . 17341 1 39 . LEU . 17341 1 40 . ARG . 17341 1 41 . ARG . 17341 1 42 . ARG . 17341 1 43 . PHE . 17341 1 44 . GLY . 17341 1 45 . ASP . 17341 1 46 . VAL . 17341 1 47 . PHE . 17341 1 48 . SER . 17341 1 49 . LEU . 17341 1 50 . GLN . 17341 1 51 . LEU . 17341 1 52 . ALA . 17341 1 53 . TRP . 17341 1 54 . THR . 17341 1 55 . PRO . 17341 1 56 . VAL . 17341 1 57 . VAL . 17341 1 58 . VAL . 17341 1 59 . LEU . 17341 1 60 . ASN . 17341 1 61 . GLY . 17341 1 62 . LEU . 17341 1 63 . ALA . 17341 1 64 . ALA . 17341 1 65 . VAL . 17341 1 66 . ARG . 17341 1 67 . GLU . 17341 1 68 . ALA . 17341 1 69 . LEU . 17341 1 70 . VAL . 17341 1 71 . THR . 17341 1 72 . HIS . 17341 1 73 . GLY . 17341 1 74 . GLU . 17341 1 75 . ASP . 17341 1 76 . THR . 17341 1 77 . ALA . 17341 1 78 . ASP . 17341 1 79 . ARG . 17341 1 80 . PRO . 17341 1 81 . PRO . 17341 1 82 . VAL . 17341 1 83 . PRO . 17341 1 84 . ILE . 17341 1 85 . THR . 17341 1 86 . GLN . 17341 1 87 . ILE . 17341 1 88 . LEU . 17341 1 89 . GLY . 17341 1 90 . PHE . 17341 1 91 . GLY . 17341 1 92 . PRO . 17341 1 93 . ARG . 17341 1 94 . SER . 17341 1 95 . GLN . 17341 1 96 . GLY . 17341 1 97 . VAL . 17341 1 98 . PHE . 17341 1 99 . LEU . 17341 1 100 . ALA . 17341 1 101 . ARG . 17341 1 102 . TYR . 17341 1 103 . GLY . 17341 1 104 . PRO . 17341 1 105 . ALA . 17341 1 106 . TRP . 17341 1 107 . ARG . 17341 1 108 . GLU . 17341 1 109 . GLN . 17341 1 110 . ARG . 17341 1 111 . ARG . 17341 1 112 . PHE . 17341 1 113 . SER . 17341 1 114 . VAL . 17341 1 115 . SER . 17341 1 116 . THR . 17341 1 117 . LEU . 17341 1 118 . ARG . 17341 1 119 . ASN . 17341 1 120 . LEU . 17341 1 121 . GLY . 17341 1 122 . LEU . 17341 1 123 . GLY . 17341 1 124 . LYS . 17341 1 125 . LYS . 17341 1 126 . SER . 17341 1 127 . LEU . 17341 1 128 . GLU . 17341 1 129 . GLN . 17341 1 130 . TRP . 17341 1 131 . VAL . 17341 1 132 . THR . 17341 1 133 . GLU . 17341 1 134 . GLU . 17341 1 135 . ALA . 17341 1 136 . ALA . 17341 1 137 . CYS . 17341 1 138 . LEU . 17341 1 139 . CYS . 17341 1 140 . ALA . 17341 1 141 . ALA . 17341 1 142 . PHE . 17341 1 143 . ALA . 17341 1 144 . ASN . 17341 1 145 . HIS . 17341 1 146 . SER . 17341 1 147 . GLY . 17341 1 148 . ARG . 17341 1 149 . PRO . 17341 1 150 . PHE . 17341 1 151 . ARG . 17341 1 152 . PRO . 17341 1 153 . ASN . 17341 1 154 . GLY . 17341 1 155 . LEU . 17341 1 156 . LEU . 17341 1 157 . ASP . 17341 1 158 . LYS . 17341 1 159 . ALA . 17341 1 160 . VAL . 17341 1 161 . SER . 17341 1 162 . ASN . 17341 1 163 . VAL . 17341 1 164 . ILE . 17341 1 165 . ALA . 17341 1 166 . SER . 17341 1 167 . LEU . 17341 1 168 . THR . 17341 1 169 . CYS . 17341 1 170 . GLY . 17341 1 171 . ARG . 17341 1 172 . ARG . 17341 1 173 . PHE . 17341 1 174 . GLU . 17341 1 175 . TYR . 17341 1 176 . ASP . 17341 1 177 . ASP . 17341 1 178 . PRO . 17341 1 179 . ARG . 17341 1 180 . PHE . 17341 1 181 . LEU . 17341 1 182 . ARG . 17341 1 183 . LEU . 17341 1 184 . LEU . 17341 1 185 . ASP . 17341 1 186 . LEU . 17341 1 187 . ALA . 17341 1 188 . GLN . 17341 1 189 . GLU . 17341 1 190 . GLY . 17341 1 191 . LEU . 17341 1 192 . LYS . 17341 1 193 . GLU . 17341 1 194 . GLU . 17341 1 195 . SER . 17341 1 196 . GLY . 17341 1 197 . PHE . 17341 1 198 . LEU . 17341 1 199 . ARG . 17341 1 200 . GLU . 17341 1 201 . VAL . 17341 1 202 . LEU . 17341 1 203 . ASN . 17341 1 204 . ALA . 17341 1 205 . VAL . 17341 1 206 . PRO . 17341 1 207 . VAL . 17341 1 208 . ASP . 17341 1 209 . ARG . 17341 1 210 . HIS . 17341 1 211 . ILE . 17341 1 212 . PRO . 17341 1 213 . ALA . 17341 1 214 . LEU . 17341 1 215 . ALA . 17341 1 216 . GLY . 17341 1 217 . LYS . 17341 1 218 . VAL . 17341 1 219 . LEU . 17341 1 220 . ARG . 17341 1 221 . PHE . 17341 1 222 . GLN . 17341 1 223 . LYS . 17341 1 224 . ALA . 17341 1 225 . PHE . 17341 1 226 . LEU . 17341 1 227 . THR . 17341 1 228 . GLN . 17341 1 229 . LEU . 17341 1 230 . ASP . 17341 1 231 . GLU . 17341 1 232 . LEU . 17341 1 233 . LEU . 17341 1 234 . THR . 17341 1 235 . GLU . 17341 1 236 . HIS . 17341 1 237 . ARG . 17341 1 238 . MET . 17341 1 239 . THR . 17341 1 240 . TRP . 17341 1 241 . ASP . 17341 1 242 . PRO . 17341 1 243 . ALA . 17341 1 244 . GLN . 17341 1 245 . PRO . 17341 1 246 . PRO . 17341 1 247 . ARG . 17341 1 248 . ASP . 17341 1 249 . LEU . 17341 1 250 . THR . 17341 1 251 . GLU . 17341 1 252 . ALA . 17341 1 253 . PHE . 17341 1 254 . LEU . 17341 1 255 . ALA . 17341 1 256 . GLU . 17341 1 257 . MET . 17341 1 258 . GLU . 17341 1 259 . LYS . 17341 1 260 . ALA . 17341 1 261 . LYS . 17341 1 262 . GLY . 17341 1 263 . ASN . 17341 1 264 . PRO . 17341 1 265 . GLU . 17341 1 266 . SER . 17341 1 267 . SER . 17341 1 268 . PHE . 17341 1 269 . ASN . 17341 1 270 . ASP . 17341 1 271 . GLU . 17341 1 272 . ASN . 17341 1 273 . LEU . 17341 1 274 . ARG . 17341 1 275 . ILE . 17341 1 276 . VAL . 17341 1 277 . VAL . 17341 1 278 . ALA . 17341 1 279 . ASP . 17341 1 280 . LEU . 17341 1 281 . PHE . 17341 1 282 . SER . 17341 1 283 . ALA . 17341 1 284 . GLY . 17341 1 285 . MET . 17341 1 286 . VAL . 17341 1 287 . THR . 17341 1 288 . THR . 17341 1 289 . SER . 17341 1 290 . THR . 17341 1 291 . THR . 17341 1 292 . LEU . 17341 1 293 . ALA . 17341 1 294 . TRP . 17341 1 295 . GLY . 17341 1 296 . LEU . 17341 1 297 . LEU . 17341 1 298 . LEU . 17341 1 299 . MET . 17341 1 300 . ILE . 17341 1 301 . LEU . 17341 1 302 . HIS . 17341 1 303 . PRO . 17341 1 304 . ASP . 17341 1 305 . VAL . 17341 1 306 . GLN . 17341 1 307 . ARG . 17341 1 308 . ARG . 17341 1 309 . VAL . 17341 1 310 . GLN . 17341 1 311 . GLN . 17341 1 312 . GLU . 17341 1 313 . ILE . 17341 1 314 . ASP . 17341 1 315 . ASP . 17341 1 316 . VAL . 17341 1 317 . ILE . 17341 1 318 . GLY . 17341 1 319 . GLN . 17341 1 320 . VAL . 17341 1 321 . ARG . 17341 1 322 . ARG . 17341 1 323 . PRO . 17341 1 324 . GLU . 17341 1 325 . MET . 17341 1 326 . GLY . 17341 1 327 . ASP . 17341 1 328 . GLN . 17341 1 329 . ALA . 17341 1 330 . HIS . 17341 1 331 . MET . 17341 1 332 . PRO . 17341 1 333 . TYR . 17341 1 334 . THR . 17341 1 335 . THR . 17341 1 336 . ALA . 17341 1 337 . VAL . 17341 1 338 . ILE . 17341 1 339 . HIS . 17341 1 340 . GLU . 17341 1 341 . VAL . 17341 1 342 . GLN . 17341 1 343 . ARG . 17341 1 344 . PHE . 17341 1 345 . GLY . 17341 1 346 . ASP . 17341 1 347 . ILE . 17341 1 348 . VAL . 17341 1 349 . PRO . 17341 1 350 . LEU . 17341 1 351 . GLY . 17341 1 352 . MET . 17341 1 353 . THR . 17341 1 354 . HIS . 17341 1 355 . MET . 17341 1 356 . THR . 17341 1 357 . SER . 17341 1 358 . ARG . 17341 1 359 . ASP . 17341 1 360 . ILE . 17341 1 361 . GLU . 17341 1 362 . VAL . 17341 1 363 . GLN . 17341 1 364 . GLY . 17341 1 365 . PHE . 17341 1 366 . ARG . 17341 1 367 . ILE . 17341 1 368 . PRO . 17341 1 369 . LYS . 17341 1 370 . GLY . 17341 1 371 . THR . 17341 1 372 . THR . 17341 1 373 . LEU . 17341 1 374 . ILE . 17341 1 375 . THR . 17341 1 376 . ASN . 17341 1 377 . LEU . 17341 1 378 . SER . 17341 1 379 . SER . 17341 1 380 . VAL . 17341 1 381 . LEU . 17341 1 382 . LYS . 17341 1 383 . ASP . 17341 1 384 . GLU . 17341 1 385 . ALA . 17341 1 386 . VAL . 17341 1 387 . TRP . 17341 1 388 . GLU . 17341 1 389 . LYS . 17341 1 390 . PRO . 17341 1 391 . PHE . 17341 1 392 . ARG . 17341 1 393 . PHE . 17341 1 394 . HIS . 17341 1 395 . PRO . 17341 1 396 . GLU . 17341 1 397 . HIS . 17341 1 398 . PHE . 17341 1 399 . LEU . 17341 1 400 . ASP . 17341 1 401 . ALA . 17341 1 402 . GLN . 17341 1 403 . GLY . 17341 1 404 . HIS . 17341 1 405 . PHE . 17341 1 406 . VAL . 17341 1 407 . LYS . 17341 1 408 . PRO . 17341 1 409 . GLU . 17341 1 410 . ALA . 17341 1 411 . PHE . 17341 1 412 . LEU . 17341 1 413 . PRO . 17341 1 414 . PHE . 17341 1 415 . SER . 17341 1 416 . ALA . 17341 1 417 . GLY . 17341 1 418 . ARG . 17341 1 419 . ARG . 17341 1 420 . ALA . 17341 1 421 . CYS . 17341 1 422 . LEU . 17341 1 423 . GLY . 17341 1 424 . GLU . 17341 1 425 . PRO . 17341 1 426 . LEU . 17341 1 427 . ALA . 17341 1 428 . ARG . 17341 1 429 . MET . 17341 1 430 . GLU . 17341 1 431 . LEU . 17341 1 432 . PHE . 17341 1 433 . LEU . 17341 1 434 . PHE . 17341 1 435 . PHE . 17341 1 436 . THR . 17341 1 437 . SER . 17341 1 438 . LEU . 17341 1 439 . LEU . 17341 1 440 . GLN . 17341 1 441 . HIS . 17341 1 442 . PHE . 17341 1 443 . SER . 17341 1 444 . PHE . 17341 1 445 . SER . 17341 1 446 . VAL . 17341 1 447 . PRO . 17341 1 448 . THR . 17341 1 449 . GLY . 17341 1 450 . GLN . 17341 1 451 . PRO . 17341 1 452 . ARG . 17341 1 453 . PRO . 17341 1 454 . SER . 17341 1 455 . HIS . 17341 1 456 . HIS . 17341 1 457 . GLY . 17341 1 458 . VAL . 17341 1 459 . PHE . 17341 1 460 . ALA . 17341 1 461 . PHE . 17341 1 462 . LEU . 17341 1 463 . VAL . 17341 1 464 . SER . 17341 1 465 . PRO . 17341 1 466 . SER . 17341 1 467 . PRO . 17341 1 468 . TYR . 17341 1 469 . GLU . 17341 1 470 . LEU . 17341 1 471 . CYS . 17341 1 472 . ALA . 17341 1 473 . VAL . 17341 1 474 . PRO . 17341 1 475 . ARG . 17341 1 476 . HIS . 17341 1 477 . HIS . 17341 1 478 . HIS . 17341 1 479 . HIS . 17341 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 17341 1 . ALA 2 2 17341 1 . LYS 3 3 17341 1 . LYS 4 4 17341 1 . THR 5 5 17341 1 . SER 6 6 17341 1 . SER 7 7 17341 1 . LYS 8 8 17341 1 . GLY 9 9 17341 1 . LYS 10 10 17341 1 . LEU 11 11 17341 1 . PRO 12 12 17341 1 . PRO 13 13 17341 1 . GLY 14 14 17341 1 . PRO 15 15 17341 1 . LEU 16 16 17341 1 . PRO 17 17 17341 1 . LEU 18 18 17341 1 . PRO 19 19 17341 1 . GLY 20 20 17341 1 . LEU 21 21 17341 1 . GLY 22 22 17341 1 . ASN 23 23 17341 1 . LEU 24 24 17341 1 . LEU 25 25 17341 1 . HIS 26 26 17341 1 . VAL 27 27 17341 1 . ASP 28 28 17341 1 . PHE 29 29 17341 1 . GLN 30 30 17341 1 . ASN 31 31 17341 1 . THR 32 32 17341 1 . PRO 33 33 17341 1 . TYR 34 34 17341 1 . CYS 35 35 17341 1 . PHE 36 36 17341 1 . ASP 37 37 17341 1 . GLN 38 38 17341 1 . LEU 39 39 17341 1 . ARG 40 40 17341 1 . ARG 41 41 17341 1 . ARG 42 42 17341 1 . PHE 43 43 17341 1 . GLY 44 44 17341 1 . ASP 45 45 17341 1 . VAL 46 46 17341 1 . PHE 47 47 17341 1 . SER 48 48 17341 1 . LEU 49 49 17341 1 . GLN 50 50 17341 1 . LEU 51 51 17341 1 . ALA 52 52 17341 1 . TRP 53 53 17341 1 . THR 54 54 17341 1 . PRO 55 55 17341 1 . VAL 56 56 17341 1 . VAL 57 57 17341 1 . VAL 58 58 17341 1 . LEU 59 59 17341 1 . ASN 60 60 17341 1 . GLY 61 61 17341 1 . LEU 62 62 17341 1 . ALA 63 63 17341 1 . ALA 64 64 17341 1 . VAL 65 65 17341 1 . ARG 66 66 17341 1 . GLU 67 67 17341 1 . ALA 68 68 17341 1 . LEU 69 69 17341 1 . VAL 70 70 17341 1 . THR 71 71 17341 1 . HIS 72 72 17341 1 . GLY 73 73 17341 1 . GLU 74 74 17341 1 . ASP 75 75 17341 1 . THR 76 76 17341 1 . ALA 77 77 17341 1 . ASP 78 78 17341 1 . ARG 79 79 17341 1 . PRO 80 80 17341 1 . PRO 81 81 17341 1 . VAL 82 82 17341 1 . PRO 83 83 17341 1 . ILE 84 84 17341 1 . THR 85 85 17341 1 . GLN 86 86 17341 1 . ILE 87 87 17341 1 . LEU 88 88 17341 1 . GLY 89 89 17341 1 . PHE 90 90 17341 1 . GLY 91 91 17341 1 . PRO 92 92 17341 1 . ARG 93 93 17341 1 . SER 94 94 17341 1 . GLN 95 95 17341 1 . GLY 96 96 17341 1 . VAL 97 97 17341 1 . PHE 98 98 17341 1 . LEU 99 99 17341 1 . ALA 100 100 17341 1 . ARG 101 101 17341 1 . TYR 102 102 17341 1 . GLY 103 103 17341 1 . PRO 104 104 17341 1 . ALA 105 105 17341 1 . TRP 106 106 17341 1 . ARG 107 107 17341 1 . GLU 108 108 17341 1 . GLN 109 109 17341 1 . ARG 110 110 17341 1 . ARG 111 111 17341 1 . PHE 112 112 17341 1 . SER 113 113 17341 1 . VAL 114 114 17341 1 . SER 115 115 17341 1 . THR 116 116 17341 1 . LEU 117 117 17341 1 . ARG 118 118 17341 1 . ASN 119 119 17341 1 . LEU 120 120 17341 1 . GLY 121 121 17341 1 . LEU 122 122 17341 1 . GLY 123 123 17341 1 . LYS 124 124 17341 1 . LYS 125 125 17341 1 . SER 126 126 17341 1 . LEU 127 127 17341 1 . GLU 128 128 17341 1 . GLN 129 129 17341 1 . TRP 130 130 17341 1 . VAL 131 131 17341 1 . THR 132 132 17341 1 . GLU 133 133 17341 1 . GLU 134 134 17341 1 . ALA 135 135 17341 1 . ALA 136 136 17341 1 . CYS 137 137 17341 1 . LEU 138 138 17341 1 . CYS 139 139 17341 1 . ALA 140 140 17341 1 . ALA 141 141 17341 1 . PHE 142 142 17341 1 . ALA 143 143 17341 1 . ASN 144 144 17341 1 . HIS 145 145 17341 1 . SER 146 146 17341 1 . GLY 147 147 17341 1 . ARG 148 148 17341 1 . PRO 149 149 17341 1 . PHE 150 150 17341 1 . ARG 151 151 17341 1 . PRO 152 152 17341 1 . ASN 153 153 17341 1 . GLY 154 154 17341 1 . LEU 155 155 17341 1 . LEU 156 156 17341 1 . ASP 157 157 17341 1 . LYS 158 158 17341 1 . ALA 159 159 17341 1 . VAL 160 160 17341 1 . SER 161 161 17341 1 . ASN 162 162 17341 1 . VAL 163 163 17341 1 . ILE 164 164 17341 1 . ALA 165 165 17341 1 . SER 166 166 17341 1 . LEU 167 167 17341 1 . THR 168 168 17341 1 . CYS 169 169 17341 1 . GLY 170 170 17341 1 . ARG 171 171 17341 1 . ARG 172 172 17341 1 . PHE 173 173 17341 1 . GLU 174 174 17341 1 . TYR 175 175 17341 1 . ASP 176 176 17341 1 . ASP 177 177 17341 1 . PRO 178 178 17341 1 . ARG 179 179 17341 1 . PHE 180 180 17341 1 . LEU 181 181 17341 1 . ARG 182 182 17341 1 . LEU 183 183 17341 1 . LEU 184 184 17341 1 . ASP 185 185 17341 1 . LEU 186 186 17341 1 . ALA 187 187 17341 1 . GLN 188 188 17341 1 . GLU 189 189 17341 1 . GLY 190 190 17341 1 . LEU 191 191 17341 1 . LYS 192 192 17341 1 . GLU 193 193 17341 1 . GLU 194 194 17341 1 . SER 195 195 17341 1 . GLY 196 196 17341 1 . PHE 197 197 17341 1 . LEU 198 198 17341 1 . ARG 199 199 17341 1 . GLU 200 200 17341 1 . VAL 201 201 17341 1 . LEU 202 202 17341 1 . ASN 203 203 17341 1 . ALA 204 204 17341 1 . VAL 205 205 17341 1 . PRO 206 206 17341 1 . VAL 207 207 17341 1 . ASP 208 208 17341 1 . ARG 209 209 17341 1 . HIS 210 210 17341 1 . ILE 211 211 17341 1 . PRO 212 212 17341 1 . ALA 213 213 17341 1 . LEU 214 214 17341 1 . ALA 215 215 17341 1 . GLY 216 216 17341 1 . LYS 217 217 17341 1 . VAL 218 218 17341 1 . LEU 219 219 17341 1 . ARG 220 220 17341 1 . PHE 221 221 17341 1 . GLN 222 222 17341 1 . LYS 223 223 17341 1 . ALA 224 224 17341 1 . PHE 225 225 17341 1 . LEU 226 226 17341 1 . THR 227 227 17341 1 . GLN 228 228 17341 1 . LEU 229 229 17341 1 . ASP 230 230 17341 1 . GLU 231 231 17341 1 . LEU 232 232 17341 1 . LEU 233 233 17341 1 . THR 234 234 17341 1 . GLU 235 235 17341 1 . HIS 236 236 17341 1 . ARG 237 237 17341 1 . MET 238 238 17341 1 . THR 239 239 17341 1 . TRP 240 240 17341 1 . ASP 241 241 17341 1 . PRO 242 242 17341 1 . ALA 243 243 17341 1 . GLN 244 244 17341 1 . PRO 245 245 17341 1 . PRO 246 246 17341 1 . ARG 247 247 17341 1 . ASP 248 248 17341 1 . LEU 249 249 17341 1 . THR 250 250 17341 1 . GLU 251 251 17341 1 . ALA 252 252 17341 1 . PHE 253 253 17341 1 . LEU 254 254 17341 1 . ALA 255 255 17341 1 . GLU 256 256 17341 1 . MET 257 257 17341 1 . GLU 258 258 17341 1 . LYS 259 259 17341 1 . ALA 260 260 17341 1 . LYS 261 261 17341 1 . GLY 262 262 17341 1 . ASN 263 263 17341 1 . PRO 264 264 17341 1 . GLU 265 265 17341 1 . SER 266 266 17341 1 . SER 267 267 17341 1 . PHE 268 268 17341 1 . ASN 269 269 17341 1 . ASP 270 270 17341 1 . GLU 271 271 17341 1 . ASN 272 272 17341 1 . LEU 273 273 17341 1 . ARG 274 274 17341 1 . ILE 275 275 17341 1 . VAL 276 276 17341 1 . VAL 277 277 17341 1 . ALA 278 278 17341 1 . ASP 279 279 17341 1 . LEU 280 280 17341 1 . PHE 281 281 17341 1 . SER 282 282 17341 1 . ALA 283 283 17341 1 . GLY 284 284 17341 1 . MET 285 285 17341 1 . VAL 286 286 17341 1 . THR 287 287 17341 1 . THR 288 288 17341 1 . SER 289 289 17341 1 . THR 290 290 17341 1 . THR 291 291 17341 1 . LEU 292 292 17341 1 . ALA 293 293 17341 1 . TRP 294 294 17341 1 . GLY 295 295 17341 1 . LEU 296 296 17341 1 . LEU 297 297 17341 1 . LEU 298 298 17341 1 . MET 299 299 17341 1 . ILE 300 300 17341 1 . LEU 301 301 17341 1 . HIS 302 302 17341 1 . PRO 303 303 17341 1 . ASP 304 304 17341 1 . VAL 305 305 17341 1 . GLN 306 306 17341 1 . ARG 307 307 17341 1 . ARG 308 308 17341 1 . VAL 309 309 17341 1 . GLN 310 310 17341 1 . GLN 311 311 17341 1 . GLU 312 312 17341 1 . ILE 313 313 17341 1 . ASP 314 314 17341 1 . ASP 315 315 17341 1 . VAL 316 316 17341 1 . ILE 317 317 17341 1 . GLY 318 318 17341 1 . GLN 319 319 17341 1 . VAL 320 320 17341 1 . ARG 321 321 17341 1 . ARG 322 322 17341 1 . PRO 323 323 17341 1 . GLU 324 324 17341 1 . MET 325 325 17341 1 . GLY 326 326 17341 1 . ASP 327 327 17341 1 . GLN 328 328 17341 1 . ALA 329 329 17341 1 . HIS 330 330 17341 1 . MET 331 331 17341 1 . PRO 332 332 17341 1 . TYR 333 333 17341 1 . THR 334 334 17341 1 . THR 335 335 17341 1 . ALA 336 336 17341 1 . VAL 337 337 17341 1 . ILE 338 338 17341 1 . HIS 339 339 17341 1 . GLU 340 340 17341 1 . VAL 341 341 17341 1 . GLN 342 342 17341 1 . ARG 343 343 17341 1 . PHE 344 344 17341 1 . GLY 345 345 17341 1 . ASP 346 346 17341 1 . ILE 347 347 17341 1 . VAL 348 348 17341 1 . PRO 349 349 17341 1 . LEU 350 350 17341 1 . GLY 351 351 17341 1 . MET 352 352 17341 1 . THR 353 353 17341 1 . HIS 354 354 17341 1 . MET 355 355 17341 1 . THR 356 356 17341 1 . SER 357 357 17341 1 . ARG 358 358 17341 1 . ASP 359 359 17341 1 . ILE 360 360 17341 1 . GLU 361 361 17341 1 . VAL 362 362 17341 1 . GLN 363 363 17341 1 . GLY 364 364 17341 1 . PHE 365 365 17341 1 . ARG 366 366 17341 1 . ILE 367 367 17341 1 . PRO 368 368 17341 1 . LYS 369 369 17341 1 . GLY 370 370 17341 1 . THR 371 371 17341 1 . THR 372 372 17341 1 . LEU 373 373 17341 1 . ILE 374 374 17341 1 . THR 375 375 17341 1 . ASN 376 376 17341 1 . LEU 377 377 17341 1 . SER 378 378 17341 1 . SER 379 379 17341 1 . VAL 380 380 17341 1 . LEU 381 381 17341 1 . LYS 382 382 17341 1 . ASP 383 383 17341 1 . GLU 384 384 17341 1 . ALA 385 385 17341 1 . VAL 386 386 17341 1 . TRP 387 387 17341 1 . GLU 388 388 17341 1 . LYS 389 389 17341 1 . PRO 390 390 17341 1 . PHE 391 391 17341 1 . ARG 392 392 17341 1 . PHE 393 393 17341 1 . HIS 394 394 17341 1 . PRO 395 395 17341 1 . GLU 396 396 17341 1 . HIS 397 397 17341 1 . PHE 398 398 17341 1 . LEU 399 399 17341 1 . ASP 400 400 17341 1 . ALA 401 401 17341 1 . GLN 402 402 17341 1 . GLY 403 403 17341 1 . HIS 404 404 17341 1 . PHE 405 405 17341 1 . VAL 406 406 17341 1 . LYS 407 407 17341 1 . PRO 408 408 17341 1 . GLU 409 409 17341 1 . ALA 410 410 17341 1 . PHE 411 411 17341 1 . LEU 412 412 17341 1 . PRO 413 413 17341 1 . PHE 414 414 17341 1 . SER 415 415 17341 1 . ALA 416 416 17341 1 . GLY 417 417 17341 1 . ARG 418 418 17341 1 . ARG 419 419 17341 1 . ALA 420 420 17341 1 . CYS 421 421 17341 1 . LEU 422 422 17341 1 . GLY 423 423 17341 1 . GLU 424 424 17341 1 . PRO 425 425 17341 1 . LEU 426 426 17341 1 . ALA 427 427 17341 1 . ARG 428 428 17341 1 . MET 429 429 17341 1 . GLU 430 430 17341 1 . LEU 431 431 17341 1 . PHE 432 432 17341 1 . LEU 433 433 17341 1 . PHE 434 434 17341 1 . PHE 435 435 17341 1 . THR 436 436 17341 1 . SER 437 437 17341 1 . LEU 438 438 17341 1 . LEU 439 439 17341 1 . GLN 440 440 17341 1 . HIS 441 441 17341 1 . PHE 442 442 17341 1 . SER 443 443 17341 1 . PHE 444 444 17341 1 . SER 445 445 17341 1 . VAL 446 446 17341 1 . PRO 447 447 17341 1 . THR 448 448 17341 1 . GLY 449 449 17341 1 . GLN 450 450 17341 1 . PRO 451 451 17341 1 . ARG 452 452 17341 1 . PRO 453 453 17341 1 . SER 454 454 17341 1 . HIS 455 455 17341 1 . HIS 456 456 17341 1 . GLY 457 457 17341 1 . VAL 458 458 17341 1 . PHE 459 459 17341 1 . ALA 460 460 17341 1 . PHE 461 461 17341 1 . LEU 462 462 17341 1 . VAL 463 463 17341 1 . SER 464 464 17341 1 . PRO 465 465 17341 1 . SER 466 466 17341 1 . PRO 467 467 17341 1 . TYR 468 468 17341 1 . GLU 469 469 17341 1 . LEU 470 470 17341 1 . CYS 471 471 17341 1 . ALA 472 472 17341 1 . VAL 473 473 17341 1 . PRO 474 474 17341 1 . ARG 475 475 17341 1 . HIS 476 476 17341 1 . HIS 477 477 17341 1 . HIS 478 478 17341 1 . HIS 479 479 17341 1 stop_ save_ save_MPTP _Entity.Sf_category entity _Entity.Sf_framecode MPTP _Entity.Entry_ID 17341 _Entity.ID 2 _Entity.BMRB_code MPTP _Entity.Name 1-Methyl-4-phenyl-1,2,3,6-tetrahydrophyridine _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 MPTP _Entity.Nonpolymer_comp_label $chem_comp_MPTP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . MPTP $chem_comp_MPTP 17341 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 17341 _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 $CYP_2D6 . 10469 organism . baculovirus baculovirus . . virus . . . Sf9 . . . . . . . . . . . . . . . . . . . . 17341 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 17341 _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 $CYP_2D6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET15b . . . . . . 17341 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MPTP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MPTP _Chem_comp.Entry_ID 17341 _Chem_comp.ID MPTP _Chem_comp.Provenance . _Chem_comp.Name MPTP _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _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 . _Chem_comp.Three_letter_code . _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 yes _Chem_comp.Formula 'C12 H15 N' _Chem_comp.Formula_weight 173.25 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17341 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 MPTP 'natural abundance' . . 2 $MPTP . . . 1 30 uM . . . . 17341 1 2 'CYP 2D6' 'natural abundance' . . 1 $CYP_2D6 . . . 1 30 mM . . . . 17341 1 3 'phosphate buffer' 'natural abundance' . . . . . . 0.1 . . mM . . . . 17341 1 4 H2O 'natural abundance' . . . . . . . . 100 % . . . . 17341 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 17341 _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 8.0 . pH 17341 1 pressure 1 . atm 17341 1 temperature 277 . K 17341 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRCLUST _Software.Sf_category software _Software.Sf_framecode NMRCLUST _Software.Entry_ID 17341 _Software.ID 1 _Software.Name NMRCLUST _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Kelley et al., 1996)' . . 17341 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'conformational clustering' 17341 1 stop_ save_ save_MODELLER _Software.Sf_category software _Software.Sf_framecode MODELLER _Software.Entry_ID 17341 _Software.ID 2 _Software.Name MODELLER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Sali & Blundell, 1993)' . . 17341 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17341 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 17341 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 17341 _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 AMX . 600 . . . 17341 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 17341 _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 '1H NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17341 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17341 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '1H NMR' 1 $sample_1 isotropic 17341 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $NMRCLUST . . 17341 1 2 $MODELLER . . 17341 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 . 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kd 149 22 uM 17341 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 'CYP 2D6' 1 $CYP_2D6 17341 1 1 1 2 MPTP 2 $MPTP 17341 1 stop_ save_