Structure of PDB 4ufm Chain A Binding Site BS01

Receptor Information
>4ufm 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 IDDGJ
InChIInChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1
InChIKeyLXBIFEVIBLOUGU-DPYQTVNSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC1C(NCC(O)C1O)CO
OpenEye OEToolkits 1.7.2C1C(C(C(C(N1)CO)O)O)O
OpenEye OEToolkits 1.7.2C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O
CACTVS 3.370OC[CH]1NC[CH](O)[CH](O)[CH]1O
CACTVS 3.370OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O
FormulaC6 H13 N O4
Name(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol;
1-deoxygalactonojirimycin
ChEMBLCHEMBL110458
DrugBankDB05018
ZINCZINC000001636704
PDB chain4ufm Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ufm Azasugar Inhibitors as Pharmacological Chaperones for Krabbe Disease.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G48 T93 W135 N181 E182 E258 S261 W291 Y303 R380
Binding residue
(residue number reindexed from 1)		G24 T69 W111 N157 E158 E234 S237 W267 Y279 R356
Annotation score1
Binding affinityMOAD: Ki=190uM
PDBbind-CN: -logKd/Ki=3.72,Ki=190uM
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:4ufm, PDBe:4ufm, PDBj:4ufm
PDBsum4ufm
PubMed26029356
UniProtP54818|GALC_MOUSE Galactocerebrosidase (Gene Name=Galc)

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