Structure of PDB 7kb8 Chain A Binding Site BS01

Receptor Information
>7kb8 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 IDWA7
InChIInChI=1S/C17H26N6O7/c18-22-21-10-3-4-11(13(7-10)23(29)30)19-5-1-2-6-20-12-8-17(28,9-24)16(27)15(26)14(12)25/h3-4,7,12,14-16,19-20,24-28H,1-2,5-6,8-9H2/t12-,14-,15+,16-,17-/m0/s1
InChIKeyXGHNPDUMSGEFTQ-RKOFLFEYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C]1(O)C[CH](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[CH](O)[CH](O)[CH]1O
CACTVS 3.385OC[C@@]1(O)C[C@H](NCCCCNc2ccc(cc2[N+]([O-])=O)N=[N+]=[N-])[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01N(CCCCNc1ccc(cc1[N+](=O)[O-])N=[N+]=[N-])C2C(C(C(C(C2)(CO)O)O)O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCNC2CC(C(C(C2O)O)O)(CO)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1N=[N+]=[N-])[N+](=O)[O-])NCCCCN[C@H]2C[C@@]([C@H]([C@@H]([C@H]2O)O)O)(CO)O
FormulaC17 H26 N6 O7
Name(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(4-{[2-nitro-4-(triazan-1-yl)phenyl]amino}butyl)amino]cyclohexane-1,2,3,4-tetrol
ChEMBLCHEMBL5188815
DrugBank
ZINC
PDB chain7kb8 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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PDB7kb8 N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum alpha-Glucosidases I and II with Antiviral Activity.
Resolution2.385 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)		F214 W311 D339 I340 W413 W450 D452 F459 R512 D528 F561 H586
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:7kb8, PDBe:7kb8, PDBj:7kb8
PDBsum7kb8
PubMed34870992
UniProtQ8BHN3|GANAB_MOUSE Neutral alpha-glucosidase AB (Gene Name=Ganab)

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