Structure of PDB 4cce Chain A Binding Site BS01

Receptor Information
>4cce Chain A (length=640) 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
HSMCIRPYLPYYNVSHQLATFTLKGSLREIQELQVWYTKLGRLHFKQLDT
LWLLDGSGSFTLELEEDEIFTLTTLTTGRKGSYPPPPSSKPFPTNYKDDF
NVEYPLFSEAPNFADQTGVFEYYMNNEDREHRFTLRQVLNQRPITWAADA
SSTISVIGDHHWTNMTVQCDVYIETPRSGGVFIAGRVNKGGILIRSATGV
FFWIFANGSYRVTADLGGWITYASGHADVTAKRWYTLTLGIKGYFAFGML
NGTILWKNVRVKYPGHGWAAIGTHTFEFAQFDNFRVEAAR
Ligand information
Ligand IDGAL
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-FPRJBGLDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
OpenEye OEToolkits 1.7.2C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
FormulaC6 H12 O6
Namebeta-D-galactopyranose;
beta-D-galactose;
D-galactose;
galactose
ChEMBLCHEMBL300520
DrugBank
ZINCZINC000002597049
PDB chain4cce 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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PDB4cce Structural Snapshots Illustrate the Catalytic Cycle of Beta-Galactocerebrosidase, the Defective Enzyme in Krabbe Disease
Resolution2.06 Å
Binding residue
(original residue number in PDB)		G48 T93 N181 E182 Y238 E258 S261 W291 Y303 R380
Binding residue
(residue number reindexed from 1)		G24 T69 N157 E158 Y214 E234 S237 W267 Y279 R356
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.1.46: galactosylceramidase.
Gene Ontology
Molecular Function
GO:0004336 galactosylceramidase activity
Biological Process
GO:0006683 galactosylceramide catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4cce, PDBe:4cce, PDBj:4cce
PDBsum4cce
PubMed24297913
UniProtP54818|GALC_MOUSE Galactocerebrosidase (Gene Name=Galc)

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