Evaluation of structural features in fungal cytochromes P450 predicted to rule catalytic diversification

► Structure-function analysis was carried out with fungal P450s. ► Key determinants governing interactions with substrates, inhibitors and redox partners were elucidated. ► A generalized molecular model of crucial sites was created on the basis of the bacterial CYP102A1 template. ► Biotechnological exploitation of the topological data in medicinal and commercial areas is discussed.