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Receptor Information

>2ae2 Chain B (length=259) Species: 4076 (Datura stramonium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLT
QWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYK
EAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGAL
AVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTI
QDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVD
GGLMANCGF

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

2ae2 Chain B Residue 261 [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	2ae2 Structure of tropinone reductase-II complexed with NADP+ and pseudotropine at 1.9 A resolution: implication for stereospecific substrate binding and catalysis.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	G16 S18 R19 G20 I21 S40 R41 C65 L67 N94 I144 S146 Y159 K163 P189 G190 V191 I192 T194 S195 L196 V197
Binding residue (residue number reindexed from 1)	G15 S17 R18 G19 I20 S39 R40 C64 L66 N93 I143 S145 Y158 K162 P188 G189 V190 I191 T193 S194 L195 V196
Annotation score	4

Catalytic site (original residue number in PDB)	G20 S146 Y159 K163
Catalytic site (residue number reindexed from 1)	G19 S145 Y158 K162
Enzyme Commision number	1.1.1.236: tropinone reductase II.

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0050358	tropinone reductase activity

	Biological Process
GO:0009710	tropane alkaloid biosynthetic process

PDB	RCSB:2ae2, PDBe:2ae2, PDBj:2ae2
PDBsum	2ae2
PubMed	10387002
UniProt	P50163\|TRN2_DATST Tropinone reductase 2 (Gene Name=TR2)

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Structure of PDB 2ae2 Chain B Binding Site BS01