Structure of PDB 2xib Chain D Binding Site BS01

Receptor Information
>2xib Chain D (length=437) Species: 818 (Bacteroides thetaiotaomicron) [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
TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRA
Ligand information
Ligand IDDFU
InChIInChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5+,6-/m0/s1
InChIKeyVYOCYWDJTQRZLC-KCDKBNATSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04OC1C(NCC(O)C1O)C
CACTVS 3.341C[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H]([C@@H](CN1)O)O)O
OpenEye OEToolkits 1.5.0CC1C(C(C(CN1)O)O)O
CACTVS 3.341C[CH]1NC[CH](O)[CH](O)[CH]1O
FormulaC6 H13 N O3
Name(2S,3R,4S,5R)-2-METHYLPIPERIDINE-3,4,5-TRIOL;
DEOXYFUCONOJIRIMYCIN
ChEMBLCHEMBL314772
DrugBank
ZINCZINC000002585424
PDB chain2xib Chain D Residue 1472 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xib Structural and Thermodynamic Analyses of Alpha-L-Fucosidase Inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H66 E87 W88 H135 H136 Y178 D229 E288 W316
Binding residue
(residue number reindexed from 1)		H32 E53 W54 H101 H102 Y144 D195 E254 W282
Annotation score1
Binding affinityMOAD: Kd=55.1nM
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:2xib, PDBe:2xib, PDBj:2xib
PDBsum2xib
PubMed20665773
UniProtQ8A3I4

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