Structure of PDB 4oue Chain A Binding Site BS01

Receptor Information
>4oue Chain A (length=459) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLAPCGLVPSARQLEWYNREMIAFFHFGINTFEEYVNEGDGKASTAIFNP
TALDCRQWMQTLKAAGIPAAILTAKHADGFCLWPSKYTDYSVKNAAWKNG
KGDVVREFVDACEEYGLKAGIYLGPHDRHEHLSPLYTTERYKEYYAHQLG
ELMSDYGKIWETWWDGAGADELTTPVYRHWYKIVREKQPDCVIFGTKNSY
PFADVRWMGNEAGEAGDPCWATTDSVAIRDEAQYYKGLNEGMLDGDAYIP
AETDVSIRPSWFYHAEEDSRVKSVRELWDIYCTSVGRNSVLLLNFPPDRR
GLIHSTDSLHAALLKQGIDETFSTNLLRGAKVKATNVRGAKYSPEKMLDN
EKNTYFAGKDGEVKADIIFTLPKTIEFDCLMIEEVIELGHRTTKWSVEYT
VDGKNWITIPEATDKQAIGHKWIVRLAPVKAKQVRLRIQDGKACPAIHTF
GVYKQSPVF
Ligand information
Ligand IDIPT
InChIInChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
InChIKeyBPHPUYQFMNQIOC-NXRLNHOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
ACDLabs 10.04S(C(C)C)C1OC(C(O)C(O)C1O)CO
OpenEye OEToolkits 1.5.0CC(C)S[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
OpenEye OEToolkits 1.5.0CC(C)SC1C(C(C(C(O1)CO)O)O)O
CACTVS 3.341CC(C)S[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
FormulaC9 H18 O5 S
Name1-methylethyl 1-thio-beta-D-galactopyranoside;
ISOPROPYL-1-BETA-D-THIOGALACTOSIDE;
1-(ISOPROPYLTHIO)-BETA-GALACTOPYRANSIDE;
1-methylethyl 1-thio-beta-D-galactoside;
1-methylethyl 1-thio-D-galactoside;
1-methylethyl 1-thio-galactoside
ChEMBL
DrugBankDB01862
ZINCZINC000004261913
PDB chain4oue Chain A Residue 502 [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]
PDB4oue Unraveling the Substrate Recognition Mechanism and Specificity of the Unusual Glycosyl Hydrolase Family 29 BT2192 from Bacteroides thetaiotaomicron.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D188 G189 A190 T219 W230 E234 E254 D277
Binding residue
(residue number reindexed from 1)		D165 G166 A167 T196 W207 E211 E231 D254
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Ki>500uM
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4oue, PDBe:4oue, PDBj:4oue
PDBsum4oue
PubMed24527659
UniProtQ8A5P6

[Back to BioLiP]