Literature summary for 1.2.4.1 extracted from

He, J.; He, H.; Cai, M.; Zhao, F.; He, H.
Insight into the halogen bonding between PA-1 ligand and pyruvate dehydrogenase complex E1 component by crystal structure, DFT calculation, and molecular docking (2020), J. Mol. Struct., 1199, 126991 .

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Inhibitors

Inhibitors	Comment	Organism	Structure
5-((4-((4-chlorophenoxy)methyl)-5-iodo-1H-1,2,3-triazol-1-yl)methyl)-2-methylpyrimidin-4-amine	formation of intermolecular hydrogen bonding and halogen bonding. The 5-iodo-1,2,3-triazole and benzene ring play important roles in the biological activities of the compound. The iodine atom may participate in the halogen bonding with the negatively charged and can form a halogen bonding with the O atom of Asp521 in the active site of PDH-E1	Escherichia coli

Organism

Organism	UniProt	Comment	Textmining
Escherichia coli	P0AFG8	E1 component	-

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Release 2023.1 (January 2023)