PDB Entry (1b4e)
PDB ID: 1b4e Resolution: 2.0 Å Exp. Method: X-RAY DIFFRACTION
PMID: 10194344 DOI: 10.1021/bi982137w
Protein
Protein Name: Delta-aminolevulinic acid dehydratase
Uniprot ID/ACC: P0ACB2 (HEM2_ECOLI) Organism: Escherichia coli (strain K12)
Gene Symbol: hemB Gene ID: 58461832
Protein Class: LYASE
Ligand
Ligand Name:   (E)-5-Bromo-4-oxo-pent-2-enoic acid
Canonical SMILES:   OC(=O)\C=C\C(=O)CBr
Standard InChI:   InChI=1S/C5H5BrO3/c6-3-4(7)1-2-5(8)9/h1-2H,3H2,(H,8,9)/b2-1+
HET Code:   SHF PubChem:   49855644
DrugBank:   - ChEMBL:   -
Molecular Formula:   C5H5BrO3 Mol. Weight:   191.9422 logP:   0.5912
HBD:   1 HBA:   2
#Rotatable Bonds:   3 TPSA:   54.37
Covalent Mechanism
Reaction Name Residue Chain ID SASA pKa Warhead Name Warhead Structure
Imine Condensation LYS 247 A 10.68 3.57 Vinyl Carbonyl
Binding Affinity
-