Structure of PDB 8ehp Chain B Binding Site BS01

Receptor Information
>8ehp Chain B (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]
SILHSEIGRLNNQSLLWGPYRPNIYFGTRPRIGKSLMTGLMWGKIESYTD
FQHTVRYTCEQNEGMKGYGWDEYDPRRGGIQSIHDIQNGLDITTSFVKIP
GGAHGGSWAARIKGTLNDDAPKDQKTIVVFYVSQEGENSELEAVPSENEF
GYEGDVILKGRSEALGNYKLVVTKGKGVIPQSDHDLSRLRGPGQTVVQSL
TYPDEVLWQAKPILFQQLKAGIDWLVENKYDVADPPPPWQVYLLANKPGS
GNVHIVQKVFEGDFEFDILFSSESAGKEVTSKDLEREVKQATEVFGERFA
RVFDLKAPFQGDNYKKFGKSMFSNLIGGIGYFYGHSLVDRSYAPEYDEEN
EGFWEDAAEARARHQEALEGPYELFTSIPSRPFFPRGFLWDEGFHLLPIA
DWDIDLALEIIKSWYNLMDEDGWIAREQILGAEARSKVPKEFQTQYPHYA
NPPTLFLVLDNFVERLRKNNTLSTASVDNPEVGLEYLRRLYPLLRRQFDW
FRKTQAGDIKSYDREAYSTKEAYRWRGRTVSHCLTSGLDDYPRPQPPHPG
ELHVDLMSWVGVMVKSLISIGSLLGATEDVEFYTKVLDAIEHNLDDLHWS
EKEGCYCDATIDEFEEHKLVCHKGYISLFPFLTGLLKPDSPKLGKLLALI
GDESELWSPYGLRSLSKKDEFYGTAENYWRSPVWININYLAIVQLYNIAT
QDGPYKETARDLYTRLRKNIVETVYRNWEETGFAWEQYNPETGKGQRTQH
FTGWTSLVVKIMSGH
Ligand information
Ligand IDWJO
InChIInChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyHPZPDVLNVNESAM-UEQSERJNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4CC(C(C(C4CO)O)O)O
ACDLabs 12.01OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7c1cc(ccc1CNc2ccc(cc2)N3CCOCC3)CN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH](O)CN1Cc2ccc(CNc3ccc(cc3)N4CCOCC4)cc2
FormulaC24 H33 N3 O5
Name(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol
ChEMBL
DrugBank
ZINC
PDB chain8ehp Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ehp Structure-Based Design of Potent Iminosugar Inhibitors of Endoplasmic Reticulum alpha-Glucosidase I with Anti-SARS-CoV-2 Activity.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		P412 F417 F421 W423 D424 F475 G584 D586 Y725
Binding residue
(residue number reindexed from 1)		P379 F384 F388 W390 D391 F442 G537 D539 Y678
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
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Cellular Component
External links
PDB RCSB:8ehp, PDBe:8ehp, PDBj:8ehp
PDBsum8ehp
PubMed36762932
UniProtG0SFD1

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