Structure of PDB 4ufi Chain A Binding Site BS01

Receptor Information
>4ufi 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 IDAGK
InChIInChI=1S/C5H12N2O3/c8-2-3-5(10)4(9)1-6-7-3/h3-10H,1-2H2/t3-,4-,5+/m1/s1
InChIKeyPPPMSBCQTLJPKM-WDCZJNDASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1[C@H]([C@H]([C@H](NN1)CO)O)O
OpenEye OEToolkits 1.7.6C1C(C(C(NN1)CO)O)O
CACTVS 3.385OC[CH]1NNC[CH](O)[CH]1O
CACTVS 3.385OC[C@H]1NNC[C@@H](O)[C@H]1O
FormulaC5 H12 N2 O3
Name(3R,4S,5R)-3-(hydroxymethyl)-1,2-diazinane-4,5-diol;
AZA-GALACTO-FAGOMINE
ChEMBL
DrugBank
ZINC
PDB chain4ufi 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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PDB4ufi Azasugar Inhibitors as Pharmacological Chaperones for Krabbe Disease.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G48 T93 E182 E258 S261 W291 Y303 R380
Binding residue
(residue number reindexed from 1)		G24 T69 E158 E234 S237 W267 Y279 R356
Annotation score1
Binding affinityMOAD: Ki=630nM
PDBbind-CN: -logKd/Ki=6.20,Ki=630nM
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:4ufi, PDBe:4ufi, PDBj:4ufi
PDBsum4ufi
PubMed26029356
UniProtP54818|GALC_MOUSE Galactocerebrosidase (Gene Name=Galc)

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