Structure of PDB 6y6s Chain A Binding Site BS01

Receptor Information
>6y6s 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 IDODW
InChIInChI=1S/C8H15NO4/c10-3-4-5-1-2-8(13,9-5)7(12)6(4)11/h4-7,9-13H,1-3H2/t4-,5+,6-,7-,8+/m0/s1
InChIKeyNLSPHUUFXPUPJJ-GWVFRZDISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7C1CC2(C(C(C(C1N2)CO)O)O)O
CACTVS 3.385OC[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
CACTVS 3.385OC[C@@H]1[C@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
OpenEye OEToolkits 2.0.7C1C[C@]2([C@H]([C@H]([C@H]([C@@H]1N2)CO)O)O)O
FormulaC8 H15 N O4
Name(1~{R},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-1,2,3-triol;
galacto-noeurostegine;
GNS
ChEMBLCHEMBL4757193
DrugBank
ZINC
PDB chain6y6s Chain A Residue 701 [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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PDB6y6s The Bicyclic Form of galacto -Noeurostegine Is a Potent Inhibitor of beta-Galactocerebrosidase.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G48 T93 W135 N181 E182 E258 S261 W291 Y303 R380 W524
Binding residue
(residue number reindexed from 1)		G24 T69 W111 N157 E158 E234 S237 W267 Y279 R356 W497
Annotation score1
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:6y6s, PDBe:6y6s, PDBj:6y6s
PDBsum6y6s
PubMed33488964
UniProtP54818|GALC_MOUSE Galactocerebrosidase (Gene Name=Galc)

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