Structure of PDB 1pr9 Chain A Binding Site BS01

Receptor Information
>1pr9 Chain A (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRE
CPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAF
DRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYC
STKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTM
LNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC
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 chain1pr9 Chain A Residue 245 [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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PDB1pr9 Crystal structure of human L-xylulose reductase holoenzyme: probing the role of Asn107 with site-directed mutagenesis
Resolution1.96 Å
Binding residue
(original residue number in PDB)		G14 G16 K17 G18 I19 S38 R39 T40 L61 N83 A85 V106 V134 Y149 K153 T180 V182 T184 M186
Binding residue
(residue number reindexed from 1)		G14 G16 K17 G18 I19 S38 R39 T40 L61 N83 A85 V106 V134 Y149 K153 T180 V182 T184 M186
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S136 H146 Y149 K153
Catalytic site (residue number reindexed from 1) G18 S136 H146 Y149 K153
Enzyme Commision number 1.1.1.10: L-xylulose reductase.
Gene Ontology
Molecular Function
GO:0004090 carbonyl reductase (NADPH) activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0016655 oxidoreductase activity, acting on NAD(P)H, quinone or similar compound as acceptor
GO:0042802 identical protein binding
GO:0050038 L-xylulose reductase (NADPH) activity
Biological Process
GO:0005997 xylulose metabolic process
GO:0006006 glucose metabolic process
GO:0006739 NADP metabolic process
GO:0019640 D-glucuronate catabolic process to D-xylulose 5-phosphate
GO:0042732 D-xylose metabolic process
GO:2000379 positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0005881 cytoplasmic microtubule
GO:0005886 plasma membrane
GO:0005902 microvillus
GO:0005903 brush border
GO:0016020 membrane
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pr9, PDBe:1pr9, PDBj:1pr9
PDBsum1pr9
PubMed15103634
UniProtQ7Z4W1|DCXR_HUMAN L-xylulose reductase (Gene Name=DCXR)

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