Structure of PDB 5tii Chain B Binding Site BS01

Receptor Information
>5tii Chain B (length=241) Species: 77133 (uncultured bacterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGLRGKKALVTGGSRGVGRGVVLALARAGVDVFTCYREESDASASLAREL
KQLGGDHHALRADLADPKQIAELFQEVGRRFGTLDVVVNNAGVISHVPYA
ELPVAEWQRIVDVNLTGAHLVIQHAIPLLGDKGSVISIGSKSSEVGIPLR
AHYTATKHALRGLTRSLAKEYGRSGLRFNVLALGVVETEELHALPTKFYS
TKTALGRLGTPDEVAGAVAWLASDLSRYVTGATIHVDGGIS
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 chain5tii 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tii Comprehensive Analysis of a Novel Ketoreductase for Pentangular Polyphenol Biosynthesis.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		G16 S18 R19 R41 E42 A66 L68 N94 V97 I142 Y157 K161 L187 G188 V190
Binding residue
(residue number reindexed from 1)		G12 S14 R15 R37 E38 A62 L64 N90 V93 I138 Y153 K157 L183 G184 V186
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) G16 L23 V30 S140 R150 Y153 K157
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:5tii, PDBe:5tii, PDBj:5tii
PDBsum5tii
PubMed27779377
UniProtA0A023PKG5

[Back to BioLiP]