Structure of PDB 3vkk Chain A Binding Site BS02

Receptor Information
>3vkk Chain A (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGD
VACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYY
NKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCF
STFGDRVKQWITINQANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKA
HARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFH
LDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGT
ADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVP
WGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQEL
FKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPY
TSAKEYAKIIRNNGLE
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3vkk Chain A Residue 478 [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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PDB3vkk Structural basis for inhibition mechanism of human cytosolic beta-glucosidase by monnoside
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S223 T372 E373
Binding residue
(residue number reindexed from 1)		S223 T372 E373
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R75 H120 Q165 V168 Q307 Y309 E373
Catalytic site (residue number reindexed from 1) R75 H120 Q165 V168 Q307 Y309 E373
Enzyme Commision number 3.2.1.21: beta-glucosidase.
3.2.1.45: glucosylceramidase.
3.2.1.46: galactosylceramidase.
Gene Ontology
Molecular Function
GO:0004336 galactosylceramidase activity
GO:0004348 glucosylceramidase activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0005515 protein binding
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0017042 glycosylceramidase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006629 lipid metabolic process
GO:0006680 glucosylceramide catabolic process
GO:0006683 galactosylceramide catabolic process
GO:0009313 oligosaccharide catabolic process
GO:0016139 glycoside catabolic process
GO:0046477 glycosylceramide catabolic process
GO:0046479 glycosphingolipid catabolic process
GO:0050821 protein stabilization
GO:1901805 beta-glucoside catabolic process
GO:1903017 positive regulation of exo-alpha-sialidase activity
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:1902494 catalytic complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3vkk, PDBe:3vkk, PDBj:3vkk
PDBsum3vkk
PubMed
UniProtQ9H227|GBA3_HUMAN Cytosolic beta-glucosidase (Gene Name=GBA3)

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