Structure of PDB 5ieg Chain A Binding Site BS01

Receptor Information
>5ieg Chain A (length=856) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEV
TKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSG
RDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQR
APREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRL
KVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNA
AETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQA
LPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKR
YFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHG
LYVKTRDGSDYEGWCSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVW
NDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQR
SGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVG
LSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLA
SQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTF
SIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQT
LYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTA
QGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIE
RVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWS
IHLRAS
Ligand information
Ligand ID6A9
InChIInChI=1S/C16H33NO5/c1-22-10-8-6-4-2-3-5-7-9-17-11-14(19)16(21)15(20)13(17)12-18/h13-16,18-21H,2-12H2,1H3/t13-,14+,15-,16-/m1/s1
InChIKeyTYTARGBBJQKLAJ-QKPAOTATSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCCCCCCCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
CACTVS 3.385COCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
OpenEye OEToolkits 2.0.4COCCCCCCCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O
ACDLabs 12.01C(CCCCCN1CC(C(C(C1CO)O)O)O)CCCOC
OpenEye OEToolkits 2.0.4COCCCCCCCCCN1CC(C(C(C1CO)O)O)O
FormulaC16 H33 N O5
NameN-9'-methoxynonyl-1-deoxynojirimycin
ChEMBLCHEMBL4534211
DrugBankDB17804
ZINCZINC000137899614
PDB chain5ieg Chain A Residue 1003 [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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PDB5ieg Structures of mammalian ER alpha-glucosidase II capture the binding modes of broad-spectrum iminosugar antivirals.
Resolution1.822 Å
Binding residue
(original residue number in PDB)		F307 W423 D451 I452 W562 D564 R624 W637 D640 F673 H698
Binding residue
(residue number reindexed from 1)		F217 W314 D342 I343 W450 D452 R512 W525 D528 F561 H586
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
Enzymatic activity
Enzyme Commision number 3.2.1.207: mannosyl-oligosaccharide alpha-1,3-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0005515 protein binding
GO:0015926 glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0033919 glucan 1,3-alpha-glucosidase activity
GO:0090599 alpha-glucosidase activity
GO:0106407 Glc2Man9GlcNAc2 oligosaccharide glucosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006491 N-glycan processing
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0017177 glucosidase II complex
GO:0042470 melanosome
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5ieg, PDBe:5ieg, PDBj:5ieg
PDBsum5ieg
PubMed27462106
UniProtQ8BHN3|GANAB_MOUSE Neutral alpha-glucosidase AB (Gene Name=Ganab)

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