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Science, discussed.

QM/MM analysis shows correlation between promiscuity and flexibility

To kick off my 2015 resolution, here’s a paper that uses molecular modelling to correlate the observed promiscuity profile of o-Succinylbenzoate Synthase with the involvement of alternative amino acids within the same active site.

Enzyme Promiscuity in Enolase Superfamily. A Theoretical Study 
of o-Succinylbenzoate Synthase Using QM/MM Methods
M. Sánchez-Tarín, K. Świderek, M. Roca, and I. Tuñón
http://pubs.acs.org/doi/abs/10.1021/jp511147b
The Journal of Physical Chemistry B Just Accepted Manuscript

fig1

The authors find correlation between their findings (energy profiles of the two reactions) and experimental values and map the stabilising/destabilising effects of residues in the enzyme active site/binding pocket. Rearrangements in an active site conformation have been shown already to be favourable for promiscuity, and the current report suggest a similar scenario.
That enzyme and binding promiscuity enhances/allows the evolution of new functions is now an established concept, but the understanding of the molecular and structural features that can bring it about is still largely under-reported. Experimental and computational (as this one) analysis are thus very welcome.

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About Pietro Gatti

Interested in discussing (good) Science Lover of coffee & good films. Ideas all & only my own.

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