Structure of PDB 7jty Chain A Binding Site BS01

Receptor Information
>7jty Chain A (length=851) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVT
KVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGR
DDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRA
PWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGG
EPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVD
ISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFS
LGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFTWDP
TRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYVKTR
DGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVWNDM
NEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQRSGG
IERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVGLSF
CGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLASQY
QDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTFSIE
DQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQTLYL
PVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTAQGE
LFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIERVV
IMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWSIHL
R
Ligand information
Ligand IDVND
InChIInChI=1S/C11H23NO5/c1-2-3-4-12-7-5-11(17,6-13)10(16)9(15)8(7)14/h7-10,12-17H,2-6H2,1H3/t7-,8-,9+,10-,11-/m0/s1
InChIKeyOSBGPDPUURWCPT-HHKYUTTNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCN[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
ACDLabs 12.01N(C1CC(C(C(C1O)O)O)(CO)O)CCCC
OpenEye OEToolkits 2.0.7CCCCN[C@H]1C[C@@]([C@H]([C@@H]([C@H]1O)O)O)(CO)O
OpenEye OEToolkits 2.0.7CCCCNC1CC(C(C(C1O)O)O)(CO)O
CACTVS 3.385CCCCN[CH]1C[C](O)(CO)[CH](O)[CH](O)[CH]1O
FormulaC11 H23 N O5
Name(1S,2S,3R,4S,5S)-5-(butylamino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
ChEMBLCHEMBL5190093
DrugBank
ZINC
PDB chain7jty Chain A Residue 1001 [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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PDB7jty N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		W423 D451 I452 W525 W562 D564 M565 R624 D640 F673 H698
Binding residue
(residue number reindexed from 1)		W308 D336 I337 W410 W447 D449 M450 R509 D525 F558 H583
Annotation score1
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:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7jty, PDBe:7jty, PDBj:7jty
PDBsum7jty
PubMed34870992
UniProtQ8BHN3|GANAB_MOUSE Neutral alpha-glucosidase AB (Gene Name=Ganab)

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