Literature summary for 1.3.1.9 extracted from

Maity, K.; Bhargav, S.P.; Sankaran, B.; Surolia, N.; Surolia, A.; Suguna, K.
X-ray crystallographic analysis of the complexes of enoyl acyl carrier protein reductase of Plasmodium falciparum with triclosan variants to elucidate the importance of different functional groups in enzyme inhibition (2010), IUBMB Life, 62, 467-476.

Crystallization (Commentary)

Crystallization (Comment)	Organism
X-ray crystal structures of Plasmodium falciparum enzyme in complex with triclosan variants having different substituted and unsubstituted groups at different key functional locations. 4 and 2' substituted compounds have more interactions with the protein, cofactor, and solvents when compared with triclosan. Substitution at the 2' position of triclosan causes the relocation of a conserved water molecule, leading to an additional hydrogen bond with the inhibitor. 2' and 4' unsubstituted compounds show a movement away from the hydrophobic pocket to compensate for the interactions made by the halogen groups of triclosan	Plasmodium falciparum

Crystallization (Comment)

Organism

X-ray crystal structures of Plasmodium falciparum enzyme in complex with triclosan variants having different substituted and unsubstituted groups at different key functional locations. 4 and 2' substituted compounds have more interactions with the protein, cofactor, and solvents when compared with triclosan. Substitution at the 2' position of triclosan causes the relocation of a conserved water molecule, leading to an additional hydrogen bond with the inhibitor. 2' and 4' unsubstituted compounds show a movement away from the hydrophobic pocket to compensate for the interactions made by the halogen groups of triclosan

Plasmodium falciparum

Inhibitors

Inhibitors	Comment	Organism
2-(2-amino-4-chlorophenoxy)-5-chlorophenol	IC50 for Plasmodium falciparum in culture 0.0084 mM	Plasmodium falciparum
3-hydroxy-4-phenoxybenzaldehyde	IC50 for Plasmodium falciparum in culture 0.077 mM	Plasmodium falciparum
4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde	IC50 for Plasmodium falciparum in culture 0.021 mM	Plasmodium falciparum

Organism

Organism	UniProt	Comment	Textmining
Plasmodium falciparum	Q9BJJ9	-	-

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism
0.0001	-	2-(2-amino-4-chlorophenoxy)-5-chlorophenol	pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.00013	-	3-hydroxy-4-phenoxybenzaldehyde	pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum
0.00018	-	4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde	pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.00011	-	pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum	2-(2-amino-4-chlorophenoxy)-5-chlorophenol
0.00028	-	pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum	3-hydroxy-4-phenoxybenzaldehyde
0.00038	-	pH not specified in the publication, temperature not specified in the publication	Plasmodium falciparum	4-(2,4-dichlorophenoxy)-3-hydroxybenzaldehyde