Structure of PDB 1ipf Chain A Binding Site BS02

Receptor Information
>1ipf Chain A (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 information
Ligand IDTNE
InChIInChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyQQXLDOJGLXJCSE-KNVOCYPGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		CN1[C@H]2CC[C@@H]1CC(=O)C2
OpenEye OEToolkits 1.5.0CN1C2CCC1CC(=O)C2
CACTVS 3.341CN1[CH]2CC[CH]1CC(=O)C2
ACDLabs 10.04O=C1CC2N(C)C(C1)CC2
FormulaC8 H13 N O
Name8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE;
TROPINONE
ChEMBLCHEMBL1236344
DrugBankDB01874
ZINCZINC000012359923
PDB chain1ipf Chain A Residue 262 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ipf Capturing Enzyme Structure Prior to Reaction Initiation: Tropinone Reductase-II-Substrate Complexes
Resolution2.5 Å
Binding residue
(original residue number in PDB)		S148 E156 Y159
Binding residue
(residue number reindexed from 1)		S147 E155 Y158
Annotation score5
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050358 tropinone reductase activity
Biological Process
GO:0009710 tropane alkaloid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ipf, PDBe:1ipf, PDBj:1ipf
PDBsum1ipf
PubMed12741812
UniProtP50163|TRN2_DATST Tropinone reductase 2 (Gene Name=TR2)

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