PDB Entry (5emu)
PDB ID: 5emu Resolution: 1.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 30155096 DOI: 10.1039/c5sc04574f
Protein
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
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
-