Structure of PDB 8eut Chain A Binding Site BS01

Receptor Information
>8eut Chain A (length=763) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SEIGRLNNQSLLWGPYRPNIYFGTRPRIGKSLMTGLMWGKIESYTDFQHT
VRYTCEQNEGMKGYGWDEYDPRRGGIQSIHDIQNGLDITTSFVKIPGGAH
GGSWAARIKGTLNDDAPKDQKTIVVFYVSQEGENSELEAVPSENEFGYEG
DVILKGRSEALGNYKLVVTKGKGVIPQSDHDLSRLRGPGQTVVQSLTYPD
EVLWQAKPILFQQLKAGIDWLVENKYDVADPPPPWQVYLLANKPGSGNVH
IVQKVFEGDFEFDILFSSESAGKEVTSKDLEREVKQATEVFGERFARVFD
LKAPFQGDNYKKFGKSMFSNLIGGIGYFYGHSLVDRSYAPEYDEENEGFW
EDAAEARARHQEALEGPYELFTSIPSRPFFPRGFLWDEGFHLLPIADWDI
DLALEIIKSWYNLMDEDGWIAREQILGAEARSKVPKEFQTQYPHYANPPT
LFLVLDNFVERLRKLDETLSTASVDNPEVGLEYLRRLYPLLRRQFDWFRK
TQAGDIKSYDREAYSTKEAYRWRGRTVSHCLTSGLDDYPRPQPPHPGELH
VDLMSWVGVMVKSLISIGSLLGATEDVEFYTKVLDAIEHNLDDLHWSEKE
GCYCDATIDEFEEHKLVCHKGYISLFPFLTGLLKPDSPKLGKLLALIGDE
SELWSPYGLRSLSKKDEFYGTAENYWRSPVWININYLAIVQLYNIATQDG
PYKETARDLYTRLRKNIVETVYRNWEETGFAWEQYNPETGKGQRTQHFTG
WTSLVVKIMSGHH
Ligand information
Ligand IDWV5
InChIInChI=1S/C18H31NO5/c20-13-15-17(22)18(23)16(21)12-19(15)10-6-4-2-1-3-5-8-14-9-7-11-24-14/h7,9,11,15-18,20-23H,1-6,8,10,12-13H2/t15-,16+,17-,18-/m1/s1
InChIKeySVEHLYNGWWEMLW-XMTFNYHQSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1CCCCCCCCc1ccco1
OpenEye OEToolkits 2.0.7c1cc(oc1)CCCCCCCCN2CC(C(C(C2CO)O)O)O
OpenEye OEToolkits 2.0.7c1cc(oc1)CCCCCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCCCc2occc2
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCc2occc2
FormulaC18 H31 N O5
Name(2R,3R,4R,5S)-1-[8-(furan-2-yl)octyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8eut Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8eut Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F417 F421 W423 D424 G584 D586
Binding residue
(residue number reindexed from 1)		F380 F384 W386 D387 G534 D536
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.106: mannosyl-oligosaccharide glucosidase.
Gene Ontology
Molecular Function
GO:0004573 Glc3Man9GlcNAc2 oligosaccharide glucosidase activity
GO:0016787 hydrolase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006487 protein N-linked glycosylation
GO:0009311 oligosaccharide metabolic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8eut, PDBe:8eut, PDBj:8eut
PDBsum8eut
PubMed36762932
UniProtG0SFD1

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