Università della Svizzera italiana

How phosphorylation influences E1 subunit pyruvate dehydrogenase : A computational study

Sgrignani, Jacopo ; Chen, JingJing ; Alimonti, Andrea ; Cavalli, Andrea

In: Scientific reports, 2018, vol. 8, p. 14683

Pyruvate (PYR) dehydrogenase complex (PDC) is an enzymatic system that plays a crucial role in cellular metabolism as it controls the entry of carbon into the Krebs cycle. From a structural point of view, PDC is formed by three different subunits (E1, E2 and E3) capable of catalyzing the three reaction steps necessary for the full conversion of pyruvate to acetyl-CoA. Recent investigations...

Università della Svizzera italiana

Enhancing coevolution-based contact prediction by imposing structural self-consistency of the contacts

Kassem, Maher M. ; Christoffersen, Lars B. ; Cavalli, Andrea ; Lindorff-Larsen, Kresten

In: Scientific reports, 2018, vol. 8, no. 1, p. 11112

Based on the development of new algorithms and growth of sequence databases, it has recently become possible to build robust higher-order sequence models based on sets of aligned protein sequences. Such models have proven useful in de novo structure prediction, where the sequence models are used to find pairs of residues that co-vary during evolution, and hence are likely to be in spatial...