Structure of PDB 8etl Chain A Binding Site BS01

Receptor Information
>8etl 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 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 chain8etl 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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PDB8etl Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P412 F421 W423 D424 D586 F798
Binding residue
(residue number reindexed from 1)		P377 F386 W388 D389 D538 F750
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
View graph for
Cellular Component
External links
PDB RCSB:8etl, PDBe:8etl, PDBj:8etl
PDBsum8etl
PubMed36762932
UniProtG0SFD1

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