Structure of PDB 4pee Chain A Binding Site BS01

Receptor Information
>4pee Chain A (length=445) 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
TTGEDITVVETTRNEYNVSVPKKNPGEPYVIQLKVRAAKGTKSIY
Ligand information
Ligand ID2OX
InChIInChI=1S/C13H16N4O2/c1-8-12(18)13(19)11(14-8)10-7-17(16-15-10)9-5-3-2-4-6-9/h2-8,11-14,18-19H,1H3/t8-,11-,12+,13-/m0/s1
InChIKeyHPPFSIKUULBMIZ-KNDHEWATSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)c2cn(nn2)c3ccccc3)O)O
OpenEye OEToolkits 1.9.2CC1C(C(C(N1)c2cn(nn2)c3ccccc3)O)O
CACTVS 3.385C[CH]1N[CH]([CH](O)[CH]1O)c2cn(nn2)c3ccccc3
ACDLabs 12.01n2nn(c1ccccc1)cc2C3NC(C)C(O)C3O
CACTVS 3.385C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2cn(nn2)c3ccccc3
FormulaC13 H16 N4 O2
Name(2S,3R,4S,5S)-2-methyl-5-(1-phenyl-1H-1,2,3-triazol-4-yl)pyrrolidine-3,4-diol
ChEMBLCHEMBL4280965
DrugBank
ZINCZINC000098208226
PDB chain4pee Chain A Residue 504 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pee Exploiting the Hydrophobic Terrain in Fucosidases with Aryl-Substituted Pyrrolidine Iminosugars.
Resolution1.95 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
Binding affinityPDBbind-CN: -logKd/Ki=8.32,Ki=4.8nM
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:4pee, PDBe:4pee, PDBj:4pee
PDBsum4pee
PubMed25427942
UniProtQ8A3I4

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