Structure of PDB 1ipf Chain B Binding Site BS01

Receptor Information
>1ipf 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 information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain1ipf Chain B Residue 1261 [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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PDB1ipf Capturing Enzyme Structure Prior to Reaction Initiation: Tropinone Reductase-II-Substrate Complexes
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G16 S18 R19 I21 S40 R41 C65 D66 L67 N94 G96 S146 Y159 K163 P189 G190 V191 I192 T194 S195 L196 V197
Binding residue
(residue number reindexed from 1)		G15 S17 R18 I20 S39 R40 C64 D65 L66 N93 G95 S145 Y158 K162 P188 G189 V190 I191 T193 S194 L195 V196
Annotation score4
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

View graph for
Molecular Function
View graph for
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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