Structure of PDB 6jge Chain A Binding Site BS01

Receptor Information
>6jge Chain A (length=606) Species: 112509 (Hordeum vulgare subsp. vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLR
DNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDA
VHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAP
CIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVA
GKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGV
STVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPA
GSDYSYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAV
TRILRVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGK
TSTDAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEAQGDTGRTTVGTT
ILEAVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDN
LNLTIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLP
GSEGQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYG
LTTNAT
Ligand information
Ligand IDU2A
InChIInChI=1S/C7H14O5S/c1-11-7-6(13)5(10)4(9)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChIKeyVHSKYAXEXJLKPC-XUUWZHRGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)S
CACTVS 3.385CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1S
ACDLabs 12.01SC1C(O)C(O)C(OC1OC)CO
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CO)O)O)S
CACTVS 3.385CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S
FormulaC7 H14 O5 S
Namemethyl 2-thio-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6jge Chain B 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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PDB6jge The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		G56 Y253 W286 R291 E491
Binding residue
(residue number reindexed from 1)		G60 Y257 W290 R295 E495
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D285 E491
Catalytic site (residue number reindexed from 1) D289 E495
Enzyme Commision number 3.2.1.21: beta-glucosidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0005975 carbohydrate metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jge, PDBe:6jge, PDBj:6jge
PDBsum6jge
PubMed36151080
UniProtQ9XEI3

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