Structure of PDB 5yqs Chain B Binding Site BS01

Receptor Information
>5yqs Chain B (length=754) Species: 510516 (Aspergillus oryzae RIB40) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPRYKDPSVPVEERVTDLLGRMTLEEKMSQLIQGDITNWMNETTGEFNLT
GLEWSTKMRGGMFYVGYPVPWDYIADNVKKAQDYILQNTTLGIPAIVQTE
SLHGFLIGNATIYNSPIGFACSFNPELIEKMARLIGQEASALGVNHVMGP
VVDLARELRFGRVEETYGEDPFLAGEIGYHYTKGIQSHNISANVKHFVGF
SQPEQGLNTAPVHGGERYLRTTWLPSFKRAIMDAGAWSIMSAYHSYDGIP
AVADYHTLTEILREEWGYKYWVTSDAGASDRVCTAFKLCRADPIDKEAVT
LAILPAGNDVEMGGGSYNFETIIDLVNAGKLDIEIVNTAVSRVLRAKFEM
GLFENPYNAAPASEWNKLIHTQEAVDLARELDRESIVLLENHDNALPLKK
SGSIAVIGPMAHGFMNYGDYVVYESQYRGVTPLDGIKAAVGDKATINYAQ
GCERWSNDQSGFAEAVEAAKKSDVAVVVVGTWSRDQKELWAGLNATTGEH
VDVNSLSLVGAQAPLIKAIIDTGVPTVVVLSSGKPITEPWLSNNTAALVQ
QFYPSEQGGNALADVLFGDYNPSGKLSVSFPHSVGDLPIYYDYLNSAREI
GDAGYIYSNGTLEFGHQYALGNPKAWYPFGYGKSYSSFEYGAVKLDKTNV
TEADTVTVSVDVKNTDATREGTEVVQVYVVDEVASVVVPNRLLKGFKKVV
IPAGQTKTVEIPLKVQDLGLWNVRMKYVVEPGAFGVLVGSSSEDIRGNAT
FYVQ
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 chain5yqs Chain L Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5yqs Crystal structure and substrate recognition mechanism of Aspergillus oryzae isoprimeverose-producing enzyme.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		E125 R187 K220 H221 Y268 D300 E524
Binding residue
(residue number reindexed from 1)		E100 R162 K195 H196 Y243 D275 E499
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046872 metal ion binding
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0009251 glucan catabolic process
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5yqs, PDBe:5yqs, PDBj:5yqs
PDBsum5yqs
PubMed30445155
UniProtQ2U8V9

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