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Receptor Information

>1ae1 Chain A (length=245) Species: 4076 (Datura stramonium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RWSLKGTTALVTGGSKGIGYAIVEELAGLGARVYTCSRNEKELDECLEIW
REKGLNVEGSVCDLLSRTERDKLMQTVAHVFDGKLNILVNNAGVVIHKEA
KDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSAL
PSVSLYSASKGAINQMTKSLACEWAKDNIRVNSVAPGVILQKEEIDNFIV
KTPMGRAGKPQEVSALIAFLCFPAASYITGQIIWADGGFTANGGF

Ligand ID

NAP

InChI

InChI=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

InChIKey

XJLXINKUBYWONI-NNYOXOHSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(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 3.341	NC(=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 3.341	NC(=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 1.5.0	c1cc(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

Formula

C21 H28 N7 O17 P3

Name

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE

PDB chain

1ae1 Chain A Residue 274 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ae1 Crystal structures of two tropinone reductases: different reaction stereospecificities in the same protein fold.
Resolution	2.4 Å
Binding residue (original residue number in PDB)	G28 S30 K31 I33 S52 R53 D78 L79 N106 A107 L156 S158 Y171 K175 P201 G202 I204
Binding residue (residue number reindexed from 1)	G13 S15 K16 I18 S37 R38 D63 L64 N91 A92 L141 S143 Y156 K160 P186 G187 I189
Annotation score	4

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.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0050356	tropine dehydrogenase activity

	Biological Process
GO:0009710	tropane alkaloid biosynthetic process

PDB	RCSB:1ae1, PDBe:1ae1, PDBj:1ae1
PDBsum	1ae1
PubMed	9560196
UniProt	P50162\|TRN1_DATST Tropinone reductase 1 (Gene Name=TR1)

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Structure of PDB 1ae1 Chain A Binding Site BS01