Structure of PDB 8epr Chain A Binding Site BS01

Receptor Information
>8epr 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 IDWSW
InChIInChI=1S/C25H30N4O6S/c1-36(34,35)20-10-18(21-6-3-7-27-28-21)9-19(11-20)26-12-16-4-2-5-17(8-16)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1
InChIKeyITFAXCBRKSPWOG-ZFFYZDHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cc(c1)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4
CACTVS 3.385C[S](=O)(=O)c1cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)cc(c1)c4cccnn4
ACDLabs 12.01CS(=O)(=O)c1cc(cc(c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1)c1cccnn1
CACTVS 3.385C[S](=O)(=O)c1cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)cc(c1)c4cccnn4
FormulaC25 H30 N4 O6 S
Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[3-({[(5M)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8epr 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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PDB8epr Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		P412 F417 F421 W423 D424 G584 D586 Y725 R794 F798
Binding residue
(residue number reindexed from 1)		P375 F380 F384 W386 D387 G534 D536 Y675 R744 F748
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8epr, PDBe:8epr, PDBj:8epr
PDBsum8epr
PubMed36762932
UniProtG0SFD1

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