Structure of PDB 1k49 Chain A Binding Site BS01

Receptor Information

>1k49 Chain A (length=208) Species: 148305 (Pyricularia grisea)

NFDAIPDVIQAFKNGEFVVVLDDPSRENEADLIIAAESVTTEQMAFMVRH
SSGLICAPLTPERTTALDLPQMVGTAYTVSVDAEHPSTTTGISAHDRALA
CRMLAAPDAQPSHFRRPGHVFPLRAVAGGVRARRGHTEAGVELCRLAGKR
PVAVISEIVDDGQEVEGRAVRAAPGMLRGDECVAFARRWGLKVCTIEDMI
AHVEKTEG

Ligand information

• Ligand ID: SO4
• InChI: InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
• InChIKey: QAOWNCQODCNURD-UHFFFAOYSA-L
• SMILES:
  OpenEye OEToolkits 1.5.0: [O-]S(=O)(=O)[O-]
  CACTVS 3.341: [O-][S]([O-])(=O)=O
  ACDLabs 10.04: [O-]S([O-])(=O)=O
• Formula: O4 S
• Name: SULFATE ION
• DrugBank: DB14546
• PDB chain: 1k49 Chain A Residue 1001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1k49 Structural definition of the active site and catalytic mechanism of 3,4-dihydroxy-2-butanone-4-phosphate synthase.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): R36 R150 G152 H153 T154
• Binding residue (residue number reindexed from 1): R26 R133 G135 H136 T137
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E37 D41 C66 Y94 D99 H136 H153 E174
• Catalytic site (residue number reindexed from 1): E27 D31 C56 Y77 D82 H119 H136 E157
• 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:1k49, PDBe:1k49, PDBj:1k49
• PDBsum: 1k49
• PubMed: 11827524
• UniProt: Q8TG90|RIB3_PYRO7 3,4-dihydroxy-2-butanone 4-phosphate synthase (Gene Name=RIB3)