Structure of PDB 3wf2 Chain B Binding Site BS01

Receptor Information
>3wf2 Chain B (length=605) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRMFEIDYSRDSFLKDGQPFRYISGSIHYSRVPRFYWKDRLLKMKMAGLN
AIQTYVPWNFHEPWPGQYQFSEDHDVEYFLRLAHELGLLVILRPGPYICA
EWEMGGLPAWLLEKESILLRSSDPDYLAAVDKWLGVLLPKMKPLLYQNGG
PVITVQVENEYGSYFACDFDYLRFLQKRFRHHLGDDVVLFTTDGAHKTFL
KCGALQGLYTTVDFGTGSNITDAFLSQRKCEPKGPLINSEFYTGWLDHWG
QPHSTIKTEAVASSLYDILARGASVNLYMFIGGTNFAYWNGANSPYAAQP
TSYDYDAPLSEAGDLTEKYFALRNIIQKFEKVPEGPIPPSTPKFAYGKVT
LEKLKTVGAALDILCPSGPIKSLYPLTFIQVKQHYGFVLYRTTLPQDCSN
PAPLSSPLNGVHDRAYVAVDGIPQGVLERNNVITLNITGKAGATLDLLVE
NMGRVNYGAYINDFKGLVSNLTLSSNILTDWTIFPLDTEDAVRSHLGGWG
HRNYTLPAFYMGNFSIPSGIPDLPQDTFIQFPGWTKGQVWINGFNLGRYW
PARGPQLTLFVPQHILMTSAPNTITVLELEWAPCSSDDPELCAVTFVDRP
VIGSS
Ligand information
Ligand IDNDJ
InChIInChI=1S/C11H22N2O4S/c1-2-3-4-12-11(18)13-5-8(15)10(17)9(16)7(13)6-14/h7-10,14-17H,2-6H2,1H3,(H,12,18)/t7-,8+,9+,10-/m1/s1
InChIKeyVCRXDLDGTLMSHK-XFWSIPNHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCNC(=S)N1C[C@@H]([C@H]([C@H]([C@H]1CO)O)O)O
OpenEye OEToolkits 1.7.6CCCCNC(=S)N1CC(C(C(C1CO)O)O)O
CACTVS 3.385CCCCNC(=S)N1C[CH](O)[CH](O)[CH](O)[CH]1CO
CACTVS 3.385CCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
ACDLabs 12.01S=C(NCCCC)N1C(C(O)C(O)C(O)C1)CO
FormulaC11 H22 N2 O4 S
Name(2R,3S,4R,5S)-N-butyl-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carbothioamide
ChEMBL
DrugBank
ZINCZINC000098209217
PDB chain3wf2 Chain B Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wf2 Structural basis of pharmacological chaperoning for human beta-galactosidase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y83 C127 A128 E129 N187 E188 E268 W273 Y333
Binding residue
(residue number reindexed from 1)		Y55 C99 A100 E101 N159 E160 E240 W245 Y305
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.23: beta-galactosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004565 beta-galactosidase activity
GO:0005515 protein binding
GO:0016787 hydrolase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0016936 galactoside binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0019388 galactose catabolic process
GO:0030200 heparan sulfate proteoglycan catabolic process
GO:0042340 keratan sulfate catabolic process
GO:0046479 glycosphingolipid catabolic process
GO:0051413 response to cortisone
GO:1904016 response to Thyroglobulin triiodothyronine
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005764 lysosome
GO:0005773 vacuole
GO:0005794 Golgi apparatus
GO:0035578 azurophil granule lumen
GO:0043202 lysosomal lumen
GO:0043231 intracellular membrane-bounded organelle
GO:0048471 perinuclear region of cytoplasm
GO:0070062 extracellular exosome
GO:1904813 ficolin-1-rich granule lumen

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3wf2, PDBe:3wf2, PDBj:3wf2
PDBsum3wf2
PubMed
UniProtP16278|BGAL_HUMAN Beta-galactosidase (Gene Name=GLB1)

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