Structure of PDB 4pct Chain C Binding Site BS01

Receptor Information
>4pct Chain C (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 IDH76
InChIInChI=1S/C7H11NO2/c1-3-5-7(10)6(9)4(2)8-5/h1,4-10H,2H3/t4-,5-,6+,7-/m0/s1
InChIKeyGZJFMFYHQIVXNV-YTLHQDLWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1N[C@@H](C#C)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2CC1C(C(C(N1)C#C)O)O
OpenEye OEToolkits 1.9.2C[C@H]1[C@H]([C@H]([C@@H](N1)C#C)O)O
ACDLabs 12.01C(#C)C1NC(C)C(O)C1O
CACTVS 3.385C[CH]1N[CH](C#C)[CH](O)[CH]1O
FormulaC7 H11 N O2
Name(2S,3S,4R,5S)-2-ethynyl-5-methylpyrrolidine-3,4-diol
ChEMBL
DrugBank
ZINCZINC000098208989
PDB chain4pct Chain C Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4pct Exploiting the Hydrophobic Terrain in Fucosidases with Aryl-Substituted Pyrrolidine Iminosugars.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H66 E87 W88 H135 Y178 W227 D229 W232 E288 W316
Binding residue
(residue number reindexed from 1)		H32 E53 W54 H101 Y144 W193 D195 W198 E254 W282
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.51: 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:4pct, PDBe:4pct, PDBj:4pct
PDBsum4pct
PubMed25427942
UniProtQ8A3I4

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