Structure of PDB 1g67 Chain B Binding Site BS03

Receptor Information

>1g67 Chain B (length=225) Species: 1423 (Bacillus subtilis)

GIRMTRISREMMKELLSVYFIMGSNNTKADPVTVVQKALKGGATLYQFRE
KGGDALTGEARIKFAEKAQAACREAGVPFIVNDDVELALNLKADGIHIGQ
EDANAKEVRAAIGDMILGVAAHTMSEVKQAEEDGADYVGLGPIYPTETKK
DTRAVQGVSLIEAVRRQGISIPIVGIGGITIDNAAPVIQAGADGVSMISA
ISQAEDPESAARKFREEIQTYKTGR

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: 1g67 Chain B Residue 2004

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1g67 Structural characterization of the enzyme-substrate, enzyme-intermediate, and enzyme-product complexes of thiamin phosphate synthase.
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): R1059 K1061 N1092 D1093 G1109 A1130 K1159
• Binding residue (residue number reindexed from 1): R49 K51 N82 D83 G99 A120 K149
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): R1059 A1130 K1159
• Catalytic site (residue number reindexed from 1): R49 A120 K149
• 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:1g67, PDBe:1g67, PDBj:1g67
• PDBsum: 1g67
• PubMed: 11513589
• UniProt: P39594|THIE_BACSU Thiamine-phosphate synthase (Gene Name=thiE)