Structure of PDB 1k4i Chain A Binding Site BS03

Receptor Information

>1k4i Chain A (length=216) Species: 148305 (Pyricularia grisea)

FDAIPDVIQAFKNGEFVVVLDDPSRENEADLIIAAESVTTEQMAFMVRHS
SGLICAPLTPERTTALDLPQMVTHNADPRGTAYTVSVDAEHPSTTTGISA
HDRALACRMLAAPDAQPSHFRRPGHVFPLRAVAGGVRARRGHTEAGVELC
RLAGKRPVAVISEIVDDGQEVEGRAVRAAPGMLRGDECVAFARRWGLKVC
TIEDMIAHVEKTEGKL

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: 1k4i Chain A Residue 1003

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1k4i Structural definition of the active site and catalytic mechanism of 3,4-dihydroxy-2-butanone-4-phosphate synthase.
• Resolution: 0.98 Å
• Binding residue (original residue number in PDB): E37 H153
• Binding residue (residue number reindexed from 1): E26 H142
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E37 D41 C66 R90 Y94 D99 H136 H153 E174
• Catalytic site (residue number reindexed from 1): E26 D30 C55 R79 Y83 D88 H125 H142 E163
• Enzyme Commision number: 4.1.99.12: 3,4-dihydroxy-2-butanone-4-phosphate synthase.

Gene Ontology

Molecular Function

• GO:0003824 catalytic activity
• GO:0008686 3,4-dihydroxy-2-butanone-4-phosphate synthase activity
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009231 riboflavin biosynthetic process

Cellular Component

• GO:0005575 cellular_component
• GO:0005829 cytosol

External links

• PDB: RCSB:1k4i, PDBe:1k4i, PDBj:1k4i
• PDBsum: 1k4i
• PubMed: 11827524
• UniProt: Q8TG90|RIB3_PYRO7 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=RIB3)