Wednesday, April 26, 2006

Diketopiperazine in pocket

Just got this image from Keith Davies of Find-A-Drug of one of the potential anti-malarial diketopiperazines we are trying to make sitting in a pocket of enoyl reductase. With both phenolic groups binding, it is clear why the catechol moiety is a common component in so many members of this library.

The dashed lines indicate the interactions with O_ALA(198)B, N_GLY(96)B, O_MET(98)B and N_ILE(202)B.


At 1:08 PM, Blogger LJ Burdine said...

How do you keep the catechol in the reduced form and not oxidized to an ortho-quinone which will react with nucelophiles in the protein?


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