Structure of PDB 1up6 Chain A Binding Site BS04

Receptor Information

>1up6 Chain A (length=413) Species: 243274 (Thermotoga maritima MSB8)

HMRIAVIGGGSSYTPELVKGLLDISEDVRIDEVIFYDIDEEKQKIVVDFV
KRLVKDRFKVLISDTFEGAVVDAKYVIFQFRPGGLKGRENDEGIPLKYGL
IGQETTGVGGFSAALRAFPIVEEYVDTVRKTSNATIVNFTNPSGHITEFV
RNYLEYEKFIGLCNVPINFIREIAEMFSARLEDVFLKYYGLNHLSFIEKV
FVKGEDVTEKVFENLKLKLPDEDFPTWFYDSVRLIVNPYLRYYLMEKKMF
KKISTHELRAREVMKIEKELFEKYRTAVEIPEELTKRGGSMYSTAAAHLI
RDLETDEGKIHIVNTRNNGSIENLPDDYVLEIPCYVRSGRVHTLSQGKGD
HFALSFIHAVKMYERLTIEAYLKRSKKLALKALLSHPLGPDVEDAKDLLE
EILEANREYVKLG

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 1up6 Chain A Residue 1419

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1up6 An Unusual Mechanism of Glycoside Hydrolysis Involving Redox and Elimination Steps by a Family 4 Beta-Glycosidase from Thermotoga Maritima.
• Resolution: 2.55 Å
• Binding residue (original residue number in PDB): I37 D38 E39
• Binding residue (residue number reindexed from 1): I38 D39 E40
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.2.1.86: 6-phospho-beta-glucosidase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
• GO:0008706 6-phospho-beta-glucosidase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0016798 hydrolase activity, acting on glycosyl bonds
• GO:0046872 metal ion binding

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:1up6, PDBe:1up6, PDBj:1up6
• PDBsum: 1up6
• PubMed: 15237973
• UniProt: Q9X108|BGLT_THEMA 6-phospho-beta-glucosidase BglT (Gene Name=bglT)