Structure of PDB 4pcs Chain B Binding Site BS01

Receptor Information
>4pcs 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 ID2M7
InChIInChI=1S/C13H15NO2/c1-9-12(15)13(16)11(14-9)8-7-10-5-3-2-4-6-10/h2-6,9,11-16H,1H3/t9-,11-,12+,13-/m0/s1
InChIKeyRPIQJUPODSDSQH-SYEHKZFSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1C(C(C(N1)C#Cc2ccccc2)O)O
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)C#Cc2ccccc2)O)O
CACTVS 3.385C[CH]1N[CH](C#Cc2ccccc2)[CH](O)[CH]1O
ACDLabs 12.01C(#Cc1ccccc1)C2NC(C)C(O)C2O
CACTVS 3.385C[C@@H]1N[C@@H](C#Cc2ccccc2)[C@H](O)[C@@H]1O
FormulaC13 H15 N O2
Name(2S,3R,4S,5S)-2-methyl-5-(phenylethynyl)pyrrolidine-3,4-diol
ChEMBL
DrugBank
ZINCZINC000098208207
PDB chain4pcs Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4pcs Exploiting the Hydrophobic Terrain in Fucosidases with Aryl-Substituted Pyrrolidine Iminosugars.
Resolution1.77 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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4pcs, PDBe:4pcs, PDBj:4pcs
PDBsum4pcs
PubMed25427942
UniProtQ8A3I4

[Back to BioLiP]