Probing the formation of a hetero-dimeric membrane transport complex with dual in vitro and in silico mutagenesis.

This research study investigates the formation of SERCA-PLN complex from a PLN monomer or PLN pentamer in the lipid membrane. Specifically, a change in binding affinity due to alanine mutations in the transmembrane region of PLN (I18A - L52A) is correlated with calcium transporting activity of SERCA – exhibiting gain-of-function or loss-of-function characteristics due to these mutations. This dataset contains three files involving free-energy calculations for alanine substitution mutations in SERCA-PLN complex (PDB: 4KYT), PLN monomer (PDB: 1FJK) and PLN pentamer (PDB: 2KYV). These data files were generated using VMD (version 1.9.4) ParseFEP plugin. For additional information, see the methods section of the corresponding publication (https://doi.org/10.1039/d4sc02915a).