Structure of PDB 4ufl Chain A Binding Site BS01

Receptor Information
>4ufl Chain A (length=641) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GAYVLDDSDGLGREFDGIGAVSGGGATSRLLVNYPEPYRSEILDYLFKPN
FGASLHILKVEIGGDGQTTDGTEPSHMHYELDENYFRGYEWWLMKEAKKR
NPDIILMGLPWSFPGWLGKGFSWPYVNLQLTAYYVVRWILGAKHYHDLDI
DYIGIWNERPFDANYIKELRKMLDYQGLQRVRIIASDNLWEPISSSLLLD
QELWKVVDVIGAHYPGTYTVWNAKMSGKKLWSSEDFSTINSNVGAGCWSR
ILNQNYINGNMTSTIAWNLVASYYEELPYGRSGLMTAQEPWSGHYVVASP
IWVSAHTTQFTQPGWYYLKTVGHLEKGGSYVALTDGLGNLTIIIETMSHQ
HSMCIRPYLPYYNVSHQLATFTLKGSLREIQELQVWYTKLGQRLHFKQLD
TLWLLDGSGSFTLELEEDEIFTLTTLTTGRKGSYPPPPSSKPFPTNYKDD
FNVEYPLFSEAPNFADQTGVFEYYMNNEDREHRFTLRQVLNQRPITWAAD
ASSTISVIGDHHWTNMTVQCDVYIETPRSGGVFIAGRVNKGGILIRSATG
VFFWIFANGSYRVTADLGGWITYASGHADVTAKRWYTLTLGIKGYFAFGM
LNGTILWKNVRVKYPGHGWAAIGTHTFEFAQFDNFRVEAAR
Ligand information
Ligand IDDZX
InChIInChI=1S/C8H15NO3/c10-3-4-5-1-2-6(9-5)8(12)7(4)11/h4-12H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
InChIKeyGQKYZJDPLYFSSX-GWVFRZDISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1CC2C(C(C(C1N2)CO)O)O
CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@@H]2CC[C@H]1N2
OpenEye OEToolkits 1.7.6C1C[C@H]2[C@H]([C@H]([C@H]([C@@H]1N2)CO)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[CH]2CC[CH]1N2
FormulaC8 H15 N O3
NameDEOXY-GALACTO-NOEUROSTEGINE
ChEMBLCHEMBL4741914
DrugBank
ZINCZINC000230506242
PDB chain4ufl 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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PDB4ufl Azasugar Inhibitors as Pharmacological Chaperones for Krabbe Disease.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G48 T93 E182 Y238 E258 S261 W291 Y303 R380 W524
Binding residue
(residue number reindexed from 1)		G24 T69 E158 Y214 E234 S237 W267 Y279 R356 W497
Annotation score1
Binding affinityMOAD: Ki=2.3mM
PDBbind-CN: -logKd/Ki=2.64,Ki=2.3mM
Enzymatic activity
Enzyme Commision number 3.2.1.46: galactosylceramidase.
Gene Ontology
Molecular Function
GO:0004336 galactosylceramidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0006665 sphingolipid metabolic process
GO:0006683 galactosylceramide catabolic process
GO:0016042 lipid catabolic process
GO:0042552 myelination
Cellular Component
GO:0005739 mitochondrion
GO:0005764 lysosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ufl, PDBe:4ufl, PDBj:4ufl
PDBsum4ufl
PubMed26029356
UniProtP54818|GALC_MOUSE Galactocerebrosidase (Gene Name=Galc)

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