Structure of PDB 7kry Chain C Binding Site BS01

Receptor Information
>7kry 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 IDX8Y
InChIInChI=1S/C19H30N6O7/c20-24-23-12-5-6-13(15(9-12)25(31)32)21-7-3-1-2-4-8-22-14-10-19(30,11-26)18(29)17(28)16(14)27/h5-6,9,14,16-18,21-22,26-30H,1-4,7-8,10-11H2/t14-,16-,17+,18-,19-/m0/s1
InChIKeyLQGVNQLERZVIBK-UJCHZGTJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCNC2CC(C(C(C2O)O)O)(CO)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O
CACTVS 3.385OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01N(C1CC(C(C(C1O)O)O)(CO)O)CCCCCCNc2c([N+](=O)[O-])cc(cc2)N=[N+]=[N-]
FormulaC19 H30 N6 O7
Name(1S,2S,3R,4S,5S)-5-({6-[(4-azido-2-nitrophenyl)amino]hexyl}amino)-1-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
ChEMBLCHEMBL5179221
DrugBank
ZINC
PDB chain7kry Chain C Residue 1102 [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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PDB7kry N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		F307 W423 D451 I452 W525 W562 D564 F571 R624 D640 F673 H698
Binding residue
(residue number reindexed from 1)		F217 W314 D342 I343 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:0005515 protein binding
GO:0015926 glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0033919 glucan 1,3-alpha-glucosidase activity
GO:0090599 alpha-glucosidase activity
GO:0106407 Glc2Man9GlcNAc2 oligosaccharide glucosidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006491 N-glycan processing
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0017177 glucosidase II complex
GO:0042470 melanosome
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7kry, PDBe:7kry, PDBj:7kry
PDBsum7kry
PubMed34870992
UniProtQ8BHN3|GANAB_MOUSE Neutral alpha-glucosidase AB (Gene Name=Ganab)

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