PDB Entry (1b4e) |
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PDB ID: 1b4e | Resolution: 2.0 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 10194344 | DOI: 10.1021/bi982137w | |
Protein |
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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 |
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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 |
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