Structure of PDB 8eq7 Chain A Binding Site BS01

Receptor Information
>8eq7 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 IDWT0
InChIInChI=1S/C21H27BrN2O6S/c1-31(29,30)17-7-15(22)6-16(8-17)23-9-13-3-2-4-14(5-13)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyMEVZWRPYGMTMRS-PLACYPQZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O
CACTVS 3.385C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O
CACTVS 3.385C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)c1
FormulaC21 H27 Br N2 O6 S
Name(2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8eq7 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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PDB8eq7 Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
Resolution2.21 Å
Binding residue
(original residue number in PDB)		P412 F417 F421 W423 D424 H579 G584 D586 D587 E723 Y725 R794
Binding residue
(residue number reindexed from 1)		P377 F382 F386 W388 D389 H531 G536 D538 D539 E675 Y677 R746
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:8eq7, PDBe:8eq7, PDBj:8eq7
PDBsum8eq7
PubMed36762932
UniProtG0SFD1

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