Structure of PDB 4ccd Chain A Binding Site BS01

Receptor Information
>4ccd 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 ID2DG
InChIInChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1
InChIKeyPMMURAAUARKVCB-ARQDHWQXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(OC1O)CO)O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O
CACTVS 3.341OC[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O
ACDLabs 10.04OC1C(OC(O)CC1O)CO
CACTVS 3.341OC[CH]1O[CH](O)C[CH](O)[CH]1O
FormulaC6 H12 O5
Name2-deoxy-alpha-D-galactopyranose;
2-deoxy-alpha-D-lyxo-hexopyranose;
2-deoxy-alpha-D-galactose;
2-deoxy-D-galactose;
2-deoxy-galactose
ChEMBL
DrugBankDB04382
ZINCZINC000003860326
PDB chain4ccd 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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PDB4ccd Structural Snapshots Illustrate the Catalytic Cycle of Beta-Galactocerebrosidase, the Defective Enzyme in Krabbe Disease
Resolution1.97 Å
Binding residue
(original residue number in PDB)		G48 T93 Y238 E258 S261 W291 Y303
Binding residue
(residue number reindexed from 1)		G24 T69 Y214 E234 S237 W267 Y279
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.49,Ki=32uM
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:4ccd, PDBe:4ccd, PDBj:4ccd
PDBsum4ccd
PubMed24297913
UniProtP54818|GALC_MOUSE Galactocerebrosidase (Gene Name=Galc)

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