Structure of PDB 5e1q Chain B Binding Site BS01

Receptor Information
>5e1q Chain B (length=644) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEGRHMELSPDGNLKTTITIGDRLTYDITCNGRQILTPSPISMTLDNGTV
WGENAKLSGTSRKSVDEMIPSPFYRASELRNHYNGLTLRFKKDWNVEFRA
YNDGIAYRFVNQGKKPFRVVTEVSDYCFPSDMTASVPYVKSGKDGDYNSQ
FFNSFENTYTTDKLSKLNKQRLMFLPLVVDAGDGVKVCITESDLENYPGL
YLSASEGANRLSSMHAPYPKRTVQGGHNQLQMLVKEHEDYIAKVDKPRNF
PWRIAVVTTTDKDLAATNLSYLLGAPSRMSDLSWIKPGKVAWDWWNDWNL
DGVDFVTGVNNPTYKAYIDFASANGIEYVILDEGWAVNLQADLMQVVKEI
DLKELVDYAASKNVGIILWAGYHAFERDMENVCRHYAEMGVKGFKVGFMD
RDDQEMTAFNYRAAEMCAKYKLILDLHGTHKPAGLNRTYPNVLNFEGVNG
LEQMKWSSPSVDQVKYDVMIPFIRQVSGPMDYTQGAMRNASKGNYYPCYS
EPMSQGTRCRQLALYVVFESPFNMLCDTPSNYMREPESTAFIAEIPTVWD
ESIVLDGKMGEYIVTARRKGDVWYVGGITDWSARDIEVDCSFLGDKSYHA
TLFKDGVNAHRAGRDYKCESFPIKKDGKLKVHLAPGGGFALKIK
Ligand information
Ligand IDBGC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
InChIKeyWQZGKKKJIJFFOK-VFUOTHLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)O)O)O)O
CACTVS 3.370OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
CACTVS 3.370OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
ACDLabs 12.01OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namebeta-D-glucopyranose;
beta-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL1614854
DrugBankDB02379
ZINCZINC000003833800
PDB chain5e1q Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5e1q Efficient synthesis of alpha-galactosyl oligosaccharides using a mutant Bacteroides thetaiotaomicron retaining alpha-galactosidase (BtGH97b).
Resolution1.943 Å
Binding residue
(original residue number in PDB)		E174 W312 E470 W474
Binding residue
(residue number reindexed from 1)		E156 W294 E452 W456
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.1.22: alpha-galactosidase.
Gene Ontology
Molecular Function
GO:0004557 alpha-galactosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5e1q, PDBe:5e1q, PDBj:5e1q
PDBsum5e1q
PubMed28103425
UniProtQ8A6L0|AGAL_BACTN Retaining alpha-galactosidase (Gene Name=BT_1871)

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