Structure of PDB 6jgt Chain A Binding Site BS01

Receptor Information
>6jgt 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
TSTDAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEYQGDTGRTTVGTT
ILEAVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDN
LNLTIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLP
GSEGQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYG
LTTNAT
Ligand information
Ligand IDU1Y
InChIInChI=1S/C7H14O5S/c1-11-7-6(10)5(9)4(8)3(2-13)12-7/h3-10,13H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
InChIKeyXDEBRRDIMCXBPG-XUUWZHRGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01SCC1OC(C(C(C1O)O)O)OC
OpenEye OEToolkits 2.0.7COC1C(C(C(C(O1)CS)O)O)O
CACTVS 3.385CO[CH]1O[CH](CS)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS)O)O)O
CACTVS 3.385CO[C@@H]1O[C@H](CS)[C@@H](O)[C@H](O)[C@H]1O
FormulaC7 H14 O5 S
Namemethyl 6-thio-beta-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6jgt 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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PDB6jgt The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		G56 G57 W286 Y434
Binding residue
(residue number reindexed from 1)		G60 G61 W290 Y438
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6jgt, PDBe:6jgt, PDBj:6jgt
PDBsum6jgt
PubMed36151080
UniProtQ9XEI3

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