PDB Entry (5emu) |
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PDB ID: 5emu | Resolution: 1.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 30155096 | DOI: 10.1039/c5sc04574f | |
Protein |
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Protein Name: Deoxyribose-phosphate aldolase | |
Uniprot ID/ACC: P0A6L0 (DEOC_ECOLI) | Organism: Escherichia coli (strain K12) |
Gene Symbol: deoC | Gene ID: 948902 |
Protein Class: LYASE |
Ligand |
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Ligand Name: (2E)-BUT-2-ENAL | ||
Canonical SMILES: C/C=C/C=O | ||
Standard InChI: InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ | ||
HET Code: 1BO | PubChem: 447466 | |
DrugBank: DB04381 | ChEMBL: CHEMBL1086445 | |
Molecular Formula: C4H6O | Mol. Weight: 70.04186 | logP: 0.7614 |
HBD: 0 | HBA: 1 | |
#Rotatable Bonds: 1 | TPSA: 17.07 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Composite Reaction | LYS 167 | A | 7.63 | 6.68 | Vinyl Carbonyl | |
Composite Reaction | CYS 47 | A | 0.49 | 12.28 | Vinyl Carbonyl |
Binding Affinity |
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