Structure of PDB 8epj Chain A Binding Site BS01

Receptor Information
>8epj Chain A (length=765) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHSEIGRLNNQSLLWGPYRPNIYFGTRPRIGKSLMTGLMWGKIESYTDFQ
HTVRYTCEQNEGMKGYGWDEYDPRRGGIQSIHDIQNGLDITTSFVKIPGG
AHGGSWAARIKGTLNDDAPKDQKTIVVFYVSQEGENSELEAVPSENEFGY
EGDVILKGRSEALGNYKLVVTKGKGVIPQSDHDLSRLRGPGQTVVQSLTY
PDEVLWQAKPILFQQLKAGIDWLVENKYDVADPPPPWQVYLLANKPGSGN
VHIVQKVFEGDFEFDILFSSESAGKEVTSKDLEREVKQATEVFGERFARV
FDLKAPFQGDNYKKFGKSMFSNLIGGIGYFYGHSLVDRSYAPEYDEENEG
FWEDAAEARARHQEALEGPYELFTSIPSRPFFPRGFLWDEGFHLLPIADW
DIDLALEIIKSWYNLMDEDGWIAREQILGAEARSKVPKEFQTQYPHYANP
PTLFLVLDNFVERLRKLDETLSTASVDNPEVGLEYLRRLYPLLRRQFDWF
RKTQAGDIKSYDREAYSTKEAYRWRGRTVSHCLTSGLDDYPRPQPPHPGE
LHVDLMSWVGVMVKSLISIGSLLGATEDVEFYTKVLDAIEHNLDDLHWSE
KEGCYCDATIDEFEEHKLVCHKGYISLFPFLTGLLKPDSPKLGKLLALIG
DESELWSPYGLRSLSKKDEFYGTAENYWRSPVWININYLAIVQLYNIATQ
DGPYKETARDLYTRLRKNIVETVYRNWEETGFAWEQYNPETGKGQRTQHF
TGWTSLVVKIMSGHH
Ligand information
Ligand IDWQU
InChIInChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1
InChIKeyPHNSFXOWQRZVGC-UEQSERJNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN2CC(C(C(C2CO)O)O)O)CNc3ccc(cc3[N+](=O)[O-])N4CCOCC4
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)N1CCOCC1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)CN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O)CNc3ccc(cc3[N+](=O)[O-])N4CCOCC4
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4CCOCC4)c2
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2cccc(CNc3ccc(cc3[N+]([O-])=O)N4CCOCC4)c2
FormulaC24 H32 N4 O7
Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8epj Chain A Residue 901 [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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PDB8epj Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F416 F417 F421 W423 D424 G584 D586
Binding residue
(residue number reindexed from 1)		F381 F382 F386 W388 D389 G536 D538
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:8epj, PDBe:8epj, PDBj:8epj
PDBsum8epj
PubMed36762932
UniProtG0SFD1

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