Structure of PDB 5thq Chain B Binding Site BS01

Receptor Information
>5thq Chain B (length=250) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELGLRGKKALVTGGSRGVGRGVVLALARAGVDVFTCYREESDASASLAR
ELKQLGGDHHALRADLADPKQIAELFQEVGRRFGTLDVVVNNAGVISHVP
YAELPVAEWQRIVDVNLTGAHLVIQHAIPLLGDKGSVISIGSKSSEVGIP
LRAHYTATKHALRGLTRSLAKEYGRSGLRFNVLALGVVETEELHALPDDE
RAEMTKFYSTKTALGRLGTPDEVAGAVAWLASDLSRYVTGATIHVDGGIS
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 chain5thq Chain B Residue 301 [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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PDB5thq Comprehensive Analysis of a Novel Ketoreductase for Pentangular Polyphenol Biosynthesis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G16 S18 R19 G20 V21 R41 A66 L68 N94 A95 V97 I142 S144 Y157 K161 G188 V189 V190
Binding residue
(residue number reindexed from 1)		G14 S16 R17 G18 V19 R39 A64 L66 N92 A93 V95 I140 S142 Y155 K159 G186 V187 V188
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G20 L27 V34 S144 R154 Y157 K161
Catalytic site (residue number reindexed from 1) G18 L25 V32 S142 R152 Y155 K159
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5thq, PDBe:5thq, PDBj:5thq
PDBsum5thq
PubMed27779377
UniProtA0A023PKG5

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