Structure of PDB 4jl1 Chain A Binding Site BS01

Receptor Information
>4jl1 Chain A (length=439) 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
TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAK
Ligand information
Ligand IDLM5
InChIInChI=1S/C13H18N2O3/c1-8-11(16)12(17)10(15-8)13(18)14-7-9-5-3-2-4-6-9/h2-6,8,10-12,15-17H,7H2,1H3,(H,14,18)/t8-,10+,11+,12-/m0/s1
InChIKeyRJAKCSBNEIOVPB-GMNPVEAJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[CH]1N[CH]([CH](O)[CH]1O)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.7.6C[C@H]1[C@H]([C@H]([C@@H](N1)C(=O)NCc2ccccc2)O)O
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)C(=O)NCc2ccccc2)O)O
CACTVS 3.370C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)C(=O)NCc2ccccc2
ACDLabs 12.01O=C(NCc1ccccc1)C2NC(C)C(O)C2O
FormulaC13 H18 N2 O3
Name(3S,4R,5S)-N-benzyl-3,4-dihydroxy-5-methyl-D-prolinamide
ChEMBL
DrugBank
ZINCZINC000095920550
PDB chain4jl1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jl1 Exploring a Multivalent Approach to alpha-L-Fucosidase Inhibition
Resolution1.68 Å
Binding residue
(original residue number in PDB)		H66 E87 W88 H135 H136 D229 W232 W316
Binding residue
(residue number reindexed from 1)		H32 E53 W54 H101 H102 D195 W198 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:4jl1, PDBe:4jl1, PDBj:4jl1
PDBsum4jl1
PubMed
UniProtQ8A3I4

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