Structure of PDB 7kad Chain C Binding Site BS01

Receptor Information
>7kad Chain C (length=857) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEV
TKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSG
RDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQR
APREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRL
KVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNA
AETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQA
LPPLFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKR
YFTWDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHG
LYVKTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNL
YVWNDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGL
IQRSGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLA
LVGLSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPW
LLASQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDM
STFSIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHG
PQTLYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQ
GTAQGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPI
WIERVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVAS
DWSIHLR
Ligand information
Ligand IDW9Y
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)26-10-9-24-25-26/h5-6,9-11,16,18-20,22-23,28-32H,1-4,7-8,12-13H2/t16-,18-,19+,20-,21-/m0/s1
InChIKeyXQDBSGWKEMRNGZ-RQUKQETFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01N(CCCCCCNc2ccc(n1ccnn1)cc2[N+]([O-])=O)C3C(O)C(C(C(C3)(CO)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnn2)[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)n3ccnn3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2ccnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
FormulaC21 H32 N6 O7
Name(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
ChEMBLCHEMBL5196220
DrugBank
ZINC
PDB chain7kad Chain C Residue 1001 [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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PDB7kad N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity.
Resolution2.506 Å
Binding residue
(original residue number in PDB)		F307 W423 D451 I452 W523 W525 W562 D564 F571 R624 D640 F673 H698
Binding residue
(residue number reindexed from 1)		F217 W314 D342 I343 W414 W416 W453 D455 F462 R515 D531 F564 H589
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.207: mannosyl-oligosaccharide alpha-1,3-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7kad, PDBe:7kad, PDBj:7kad
PDBsum7kad
PubMed34870992
UniProtQ8BHN3|GANAB_MOUSE Neutral alpha-glucosidase AB (Gene Name=Ganab)

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