Structure of PDB 6jgl Chain A Binding Site BS01

Receptor Information
>6jgl Chain A (length=604) Species: 112509 (Hordeum vulgare subsp. vulgare) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDN
FIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVH
GQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCI
AVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGK
NKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVST
VMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGS
DYSYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAVTR
ILRVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGKTS
TDAPLLPLPKKAPKILVAGSHADNLGYQCGGWTIEHQGDTGRTTVGTTIL
EAVKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDNLN
LTIPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLPGS
EGQGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYGLT
TNAT
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 chain6jgl 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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PDB6jgl The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		Y253 W286 R291 E491
Binding residue
(residue number reindexed from 1)		Y255 W288 R293 E493
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jgl, PDBe:6jgl, PDBj:6jgl
PDBsum6jgl
PubMed36151080
UniProtQ9XEI3

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