Structure of PDB 3ues Chain B Binding Site BS01

Receptor Information
>3ues Chain B (length=458) Species: 391904 (Bifidobacterium longum subsp. infantis ATCC 15697 = JCM 1222 = DSM 20088) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GINLNYLANVRPSSRQLAWQRMEMYAFLHFGMNTMTDREWGLGHEDPALF
NPRNVDVDQWMDALVAGGMAGVILTCKHHDGFCLWPSRLTRHTVASSPWR
EGKGDLVREVSESARRHGLKFGVYLSPWDRTEESYGKGKAYDDFYVGQLT
ELLTQYGPIFSVWLDGANGEGKNGKTQYYDWDRYYNVIRSLQPDAVISVC
GPDVRWAGNEAGHVRDNEWSVVPRRLRSAELTTTVSSQDDDLGSREAVAG
YGDNVCWYPAEVDTSIRPGWFYHQSEDDKVMSADQLFDLWLSAVGGNSSL
LLNIPPSPEGLLAEPDVQSLKGLGRRVSEFREALASVRCEARTSSASAAA
AHLVDGNRDTFWRPDADDAAPAITLTLPQPTTINAIVIEEAIEHGQRIEH
LRVTGALPDGTERVLGQAGTVGYRRILRFDDVEVSSVTLHVDGSRLAPMI
SRAAAVRI
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 chain3ues 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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PDB3ues 1,3-1,4-alpha-L-fucosynthase that specifically introduces Lewis a/x antigens into type-1/2 chains
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H36 W47 H85 H86 D172 A174 E217 W290
Binding residue
(residue number reindexed from 1)		H29 W40 H78 H79 D165 A167 E210 W270
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.111: 1,3-alpha-L-fucosidase.
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:3ues, PDBe:3ues, PDBj:3ues
PDBsum3ues
PubMed22451675
UniProtB7GNN8

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