The paper describes the investigation of a cytochrome enzyme which had not been studied extensively. With the use of molecular dynamics, they found new residues that were important for interaction with the enzyme’s substrate. Furthermore, dynamic pharmacophores helped elucidate the interaction patterns of the protein with its ligands.
Du, Wei, David Machalz, Qi Yan, Erik J. Sorensen, Gerhard Wolber, and Matthias Bureik. “Importance of Asparagine-381 and Arginine-487 for Substrate Recognition in CYP4Z1.” Biochemical Pharmacology 174 (2020): 113850.
The paper describes the investigation of a cytochrome enzyme which had not been studied extensively. With the use of molecular dynamics, they found new residues that were important for interaction with the enzyme’s substrate. Furthermore, dynamic pharmacophores helped elucidate the interaction patterns of the protein with its ligands.