Modeling of NAD+ analogues in horse liver alcohol dehydrogenase

So far, the interactions of nicotinamide adenine dinucleotide (NAD+) derivatives with dehydrogenases are not very well understood. This hampers the introduction of NAD+ analogues with improved characteristics concerning industrial application. We have developed an AMBER molecular mechanics model in order to obtain insight into the relevant interactions of NAD+ and its analogues with horse liver alcohol dehydrogenase (HLADH). The results show that the reactivity of NAD+ derivatives can be directly related to the coenzyme analogue geometry in the ternary complex.