Structure of PDB 3wlp Chain A Binding Site BS01

Receptor Information

>3wlp Chain A (length=602) Species: 112509 (Hordeum vulgare subsp. vulgare)

DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFI
GSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQ
NNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAV
CRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNK
VAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVM
ISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDY
SYSVKASILAGLDMIMVPNKYQQFISILTGHVNGGVIPMSRIDDAVTRIL
RVKFTMGLFENPYADPAMAEQLGKQEHRDLAREAARKSLVLLKNGKTSTD
APLLPLPKKAPKILVAGSHADNLGYQCGGWTIEWQGDTGRTTVGTTILEA
VKAAVDPSTVVVFAENPDAEFVKSGGFSYAIVAVGEHPYTETKGDNLNLT
IPEPGLSTVQAVCGGVRCATVLISGRPVVVQPLLAASDALVAAWLPGSEG
QGVTDALFGDFGFTGRLPRTWFKSVDQLPMNVGDAHYDPLFRLGYGLTTN
AT

Ligand information

• Ligand ID: MGL
• InChI: InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1
• InChIKey: HOVAGTYPODGVJG-XUUWZHRGSA-N
• SMILES:
  ACDLabs 10.04: OC1C(O)C(O)C(OC1OC)CO
  OpenEye OEToolkits 1.5.0: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
  CACTVS 3.341: CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
  CACTVS 3.341: CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  OpenEye OEToolkits 1.5.0: COC1C(C(C(C(O1)CO)O)O)O
• Formula: C7 H14 O6
• Name: methyl beta-D-glucopyranoside;
  O1-METHYL-GLUCOSE;
  methyl beta-D-glucoside;
  methyl D-glucoside;
  methyl glucoside
• ChEMBL: CHEMBL132186
• DrugBank: DB01642
• ZINC: ZINC000004262103
• PDB chain: 3wlp Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wlp Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.
• Resolution: 1.57 Å
• Binding residue (original residue number in PDB): G56 G57 W286 W434
• Binding residue (residue number reindexed from 1): G56 G57 W286 W434
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D285 E491
• Catalytic site (residue number reindexed from 1): D285 E491
• 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

External links

• PDB: RCSB:3wlp, PDBe:3wlp, PDBj:3wlp
• PDBsum: 3wlp
• PubMed: 31110237
• UniProt: Q9XEI3