Computational study on the interaction of a ring-hydroxylating dioxygenase from Sphingomonas CHY-1 with PAHs

► The enzyme studied (PhnI) is able to interact with PAH in more efficient way than similar others. ► For the first time it is shown that PhnI structure is characterized by numerous intermolecular channels. ► The PAH interaction with the enzyme depends not only by the number of aromatic rings but also by the PAH shape that results critical in predicting their biodegradation suitability.