PDB Entry (4s1f) |
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PDB ID: 4s1f | Resolution: 2.24 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: - | DOI: 10.1002/cctc.201500478 | |
Protein |
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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 |
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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 |
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