PDB Entry (4s1f)
PDB ID: 4s1f Resolution: 2.24 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: 10.1002/cctc.201500478
Protein
Protein Name: Fructose-6-phosphate aldolase 1
Uniprot ID/ACC: P78055 (FSAA_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: fsaA Gene ID: 945449
Protein Class: LYASE
Ligand
Ligand Name:   acetylacetone
Canonical SMILES:   CC(=O)CC(=O)C
Standard InChI:   InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
HET Code:   P2D PubChem:   31261
DrugBank:   - ChEMBL:   CHEMBL191625
Molecular Formula:   C5H8O2 Mol. Weight:   100.05243 logP:   0.5545
HBD:   0 HBA:   2
#Rotatable Bonds:   2 TPSA:   34.14
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 85 B 4.74 5.86 Ketone
Binding Affinity
-