Structure of PDB 2wvt Chain A Binding Site BS01

Receptor Information
>2wvt Chain A (length=438) 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
TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAA
Ligand information
Ligand IDFHN
InChIInChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/p+1/t3-,4-,5+,6+/m0/s1
InChIKeyCLVUFWXGNIFGNC-UNTFVMJOSA-O
SMILES
SoftwareSMILES
CACTVS 3.352OC[CH]1[NH2+][CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.6.1C([C@H]1[C@H](C([C@@H]([C@@H]([NH2+]1)CO)O)O)O)O
OpenEye OEToolkits 1.6.1C(C1C(C(C(C([NH2+]1)CO)O)O)O)O
CACTVS 3.352OC[C@@H]1[NH2+][C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04OC1C(CO)[NH2+]C(C(O)C1O)CO
FormulaC7 H16 N O5
Name(2S,3R,5R,6S)-3,4,5-TRIHYDROXY-2,6-BIS(HYDROXYMETHYL)PIPERIDINIUM
ChEMBL
DrugBank
ZINC
PDB chain2wvt Chain A Residue 1473 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wvt Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H66 E87 W88 H135 H136 D229 E288 W316
Binding residue
(residue number reindexed from 1)		H32 E53 W54 H101 H102 D195 E254 W282
Annotation score1
Binding affinityMOAD: Kd=755nM
PDBbind-CN: -logKd/Ki=6.12,Kd=755nM
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:2wvt, PDBe:2wvt, PDBj:2wvt
PDBsum2wvt
PubMed20092273
UniProtQ8A3I4

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