Structure of PDB 4jfu Chain B Binding Site BS01

Receptor Information
>4jfu Chain B (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 IDK80
InChIInChI=1S/C12H17NO2/c1-7-3-5-9(6-4-7)10-12(15)11(14)8(2)13-10/h3-6,8,10-15H,1-2H3/t8-,10-,11+,12-/m0/s1
InChIKeyVSLJKQDKGOXAQN-IXLVHKGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)[C@H]2[C@@H]([C@@H]([C@@H](N2)C)O)O
CACTVS 3.370C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2ccc(C)cc2
ACDLabs 12.01OC2C(c1ccc(cc1)C)NC(C)C2O
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)C2C(C(C(N2)C)O)O
CACTVS 3.370C[CH]1N[CH]([CH](O)[CH]1O)c2ccc(C)cc2
FormulaC12 H17 N O2
Name(2S,3R,4S,5S)-2-methyl-5-(4-methylphenyl)pyrrolidine-3,4-diol
ChEMBL
DrugBank
ZINCZINC000095920551
PDB chain4jfu Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jfu alpha-L-fucosidase inhibition by pyrrolidine-ferrocene hybrids: rationalization of ligand-binding properties by structural studies.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		H66 E87 W88 H135 Y178 D229 W232 E288 W316
Binding residue
(residue number reindexed from 1)		H32 E53 W54 H101 Y144 D195 W198 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:4jfu, PDBe:4jfu, PDBj:4jfu
PDBsum4jfu
PubMed23740878
UniProtQ8A3I4

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