Structure of PDB 8eto Chain A Binding Site BS01

Receptor Information
>8eto 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 IDW9V
InChIInChI=1S/C21H32N6O7/c28-13-21(32)12-16(18(29)19(30)20(21)31)23-8-4-2-1-3-7-22-15-6-5-14(11-17(15)27(33)34)26-24-9-10-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
InChIKeyBJRWBFFORRYEBK-RQUKQETFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2nccn2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O
CACTVS 3.385OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3nccn3)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01N(C1CC(C(C(C1O)O)O)(O)CO)CCCCCCNc2c([N+](=O)[O-])cc(cc2)n3nccn3
FormulaC21 H32 N6 O7
Name(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]amino}cyclohexane-1,2,3,4-tetrol
ChEMBLCHEMBL5173263
DrugBank
ZINC
PDB chain8eto 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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PDB8eto 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 P472 F475 G584 D586 Y725
Binding residue
(residue number reindexed from 1)		P377 F386 W388 D389 P437 F440 G536 D538 Y677
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:8eto, PDBe:8eto, PDBj:8eto
PDBsum8eto
PubMed36762932
UniProtG0SFD1

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