Structure of PDB 5e1q Chain B Binding Site BS02

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 IDGLA
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-PHYPRBDBSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-galactopyranose;
alpha-D-galactose;
D-galactose;
galactose;
ALPHA D-GALACTOSE
ChEMBLCHEMBL1233058
DrugBank
ZINCZINC000000901155
PDB chain5e1q Chain D Residue 2 [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)		W310 W312 D350 E351 W387 K413 F416 H445 E464
Binding residue
(residue number reindexed from 1)		W292 W294 D332 E333 W369 K395 F398 H427 E446
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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