Structure of PDB 1g4s Chain A Binding Site BS01

Receptor Information

>1g4s Chain A (length=226) Species: 1423 (Bacillus subtilis)

HGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFR
EKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHIG
QEDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPTETK
KDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMIS
AISQAEDPESAARKFREEIQTYKTGR

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 1g4s Chain A Residue 2005

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1g4s Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): D93 D112
• Binding residue (residue number reindexed from 1): D84 D103
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): R59 A130 K159
• Catalytic site (residue number reindexed from 1): R50 A121 K150
• Enzyme Commision number: 2.5.1.3: thiamine phosphate synthase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004789 thiamine-phosphate diphosphorylase activity
• GO:0016740 transferase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009228 thiamine biosynthetic process
• GO:0009229 thiamine diphosphate biosynthetic process

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1g4s, PDBe:1g4s, PDBj:1g4s
• PDBsum: 1g4s
• PubMed: 11513589
• UniProt: P39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)