Structure of PDB 4wsj Chain D Binding Site BS01

Receptor Information
>4wsj Chain D (length=440) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIPLKYGATNEGKRQDPAMQKFRDNRLGAFIHWGLYAIPGGEWNGKVYGG
AAEWLKSWAKVPADEWLKLMDQWNPTKFDAKKWAKMAKEMGTKYVKITTK
HHEGFCLWPSKYTKYTVANTPYKRDILGELVKAYNDEGIDVHFYFSVMDW
SNPDYRYDIKSKEDSIAFSRFLEFTDNQLKELATRYPTVKDFWFDGTWDA
SVKKNGWWTAHAEQMLKELVPGVAINSRLRADDKGKRHFDSNGRLMGDYE
SGYERRLPDPVKDLKVTQWDWEACMTIPENQWGYHKDWSLSYVKTPIEVI
DRIVHAVSMGGNMVVNFGPQADGDFRPEEKAMATAIGKWMNRYGKAVYAC
DYAGFEKQDWGYYTRGKNDEVYMVVFNQPYSERLIVKTPKGITVEKATLL
TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAKY
Ligand information
Ligand ID3U3
InChIInChI=1S/C9H17NO4/c1-4-6(10-5(2)11)3-7(12)9(14)8(4)13/h4,6-9,12-14H,3H2,1-2H3,(H,10,11)/t4-,6+,7-,8-,9+/m1/s1
InChIKeyKFWZFLHIHNMMRU-ACWCSBLCSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC(C)=O
CACTVS 3.385C[CH]1[CH](O)[CH](O)[CH](O)C[CH]1NC(C)=O
OpenEye OEToolkits 1.9.2CC1C(CC(C(C1O)O)O)NC(=O)C
OpenEye OEToolkits 1.9.2C[C@@H]1[C@H](C[C@H]([C@@H]([C@@H]1O)O)O)NC(=O)C
ACDLabs 12.01O=C(NC1C(C(O)C(O)C(O)C1)C)C
FormulaC9 H17 N O4
NameN-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]acetamide
ChEMBL
DrugBank
ZINCZINC000263620643
PDB chain4wsj Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4wsj In vitroandin vivocomparative and competitive activity-based protein profiling of GH29 alpha-l-fucosidases.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		H66 E87 W88 H135 H136 Y178 D229 R262 E288 W316
Binding residue
(residue number reindexed from 1)		H32 E53 W54 H101 H102 Y144 D195 R228 E254 W282
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004560 alpha-L-fucosidase activity
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006004 fucose metabolic process
GO:0016139 glycoside catabolic process
Cellular Component
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:4wsj, PDBe:4wsj, PDBj:4wsj
PDBsum4wsj
PubMed29142681
UniProtQ8A3I4

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