Structure of PDB 7k9o Chain A Binding Site BS01

Receptor Information
>7k9o Chain A (length=854) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEV
TKVLLVLELQGLQKDMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSG
RDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQR
APGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVT
EGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAET
WVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPP
LFSLGYHQSRWNYRDEADVLEVDQGFDDHNMPCDVIWLDIEHADGKRYFT
WDPTRFPQPLNMLEHLASKRRKLVAIVDPHIKVDSGYRVHEELRNHGLYV
KTRDGSDYEGWCWPGSASYPDFTNPRMRAWWSNMFSFDNYEGSAPNLYVW
NDMNEPSVFNGPEVTMLKDAVHYGGWEHRDIHNIYGLYVHMATADGLIQR
SGGIERPFVLSRAFFSGSQRFGAVWTGDNTAEWDHLKISIPMCLSLALVG
LSFCGADVGGFFKNPEPELLVRWYQMGAYQPFFRAHAHLDTGRREPWLLA
SQYQDAIRDALFQRYSLLPFWYTLFYQAHKEGFPVMRPLWVQYPEDMSTF
SIEDQFMLGDALLIHPVSDAGAHGVQVYLPGQEEVWYDIQSYQKHHGPQT
LYLPVTLSSIPVFQRGGTIVPRWMRVRRSSDCMKDDPITLFVALSPQGTA
QGELFLDDGHTFNYQTRHEFLLRRFSFSGSTLVSSSADPKGHLETPIWIE
RVVIMGAGKPAAVVLQTKGSPESRLSFQHDPETSVLILRKPGVSVASDWS
IHLR
Ligand information
Ligand IDW9P
InChIInChI=1S/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2/t15-,17-,18+,19-,20-/m0/s1
InChIKeyAEVYKERIFGNKMO-UVBQOVKKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2cnnn2)[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[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc2ccc(cc2[N+](=O)[O-])n3cnnn3
OpenEye OEToolkits 2.0.7c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
CACTVS 3.385OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3cnnn3)[CH](O)[CH](O)[CH]1O
FormulaC20 H31 N7 O7
Name(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol
ChEMBLCHEMBL5186609
DrugBank
ZINC
PDB chain7k9o Chain A 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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PDB7k9o N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity.
Resolution2.302 Å
Binding residue
(original residue number in PDB)		F307 W423 D451 I452 W525 W562 D564 M565 F571 R624 D640 F673 H698
Binding residue
(residue number reindexed from 1)		F214 W311 D339 I340 W413 W450 D452 M453 F459 R512 D528 F561 H586
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
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
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006491 N-glycan processing
Cellular Component
GO:0017177 glucosidase II complex
GO:0043231 intracellular membrane-bounded organelle

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7k9o, PDBe:7k9o, PDBj:7k9o
PDBsum7k9o
PubMed34870992
UniProtA1A4T2

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