Structure of PDB 1g4s Chain A Binding Site BS03

Receptor Information

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

HGIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFR
EKGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHIG
QEDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPTETK
KDTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMIS
AISQAEDPESAARKFREEIQTYKTGR

Ligand information

• Ligand ID: POP
• InChI: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2
• InChIKey: XPPKVPWEQAFLFU-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: O[P@@](=O)([O-])O[P@@](=O)(O)[O-]
  CACTVS 3.341: O[P]([O-])(=O)O[P](O)([O-])=O
  ACDLabs 10.04: [O-]P(=O)(O)OP([O-])(=O)O
  OpenEye OEToolkits 1.5.0: OP(=O)([O-])OP(=O)(O)[O-]
• Formula: H2 O7 P2
• Name: PYROPHOSPHATE 2-
• PDB chain: 1g4s Chain A Residue 2003

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): R59 K61 D93 K159
• Binding residue (residue number reindexed from 1): R50 K52 D84 K150
• Annotation score: 5

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)