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Structure of PDB 1ae1 Chain B Binding Site BS01

Receptor Information
>1ae1 Chain B (length=258) Species: 4076 (Datura stramonium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWSLKGTTALVTGGSKGIGYAIVEELAGLGARVYTCSRNEKELDECLEIW
REKGLNVEGSVCDLLSRTERDKLMQTVAHVFDGKLNILVNNAGVVIHKEA
KDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSAL
PSVSLYSASKGAINQMTKSLACEWAKDNIRVNSVAPGVILTPLVETAIKK
NPHQKEEIDNFIVKTPMGRAGKPQEVSALIAFLCFPAASYITGQIIWADG
GFTANGGF
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1ae1 Chain B Residue 274 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1ae1 Crystal structures of two tropinone reductases: different reaction stereospecificities in the same protein fold.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G28 S30 K31 G32 I33 S52 R53 C77 D78 L79 N106 A107 S158 Y171 K175 P201 I204 T206 L208 V209
Binding residue
(residue number reindexed from 1)		G13 S15 K16 G17 I18 S37 R38 C62 D63 L64 N91 A92 S143 Y156 K160 P186 I189 T191 L193 V194
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G32 S158 V168 Y171 K175
Catalytic site (residue number reindexed from 1) G17 S143 V153 Y156 K160
Enzyme Commision number 1.1.1.206: tropinone reductase I.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050356 tropine dehydrogenase activity
Biological Process
GO:0009710 tropane alkaloid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1ae1, PDBe:1ae1, PDBj:1ae1
PDBsum1ae1
PubMed9560196
UniProtP50162|TRN1_DATST Tropinone reductase 1 (Gene Name=TR1)

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