Molecular Dynamics Simulations of 12 Microcystin congeners in solvent and complex with PPP1

This data sets contains Molecular Dynamics (MD) Simulation files and structural files of principal component analysis (PCA). MC congeners were simulated in solvent (water) and in complex with protein phosphatase 1 (PPP1). PCA was used to analyse MC congener backbone and PPP1 backbone movement and conformations.

The following MC congeners were simulated: MC-LR, MC-LF, [enantio-Adda5]MC-LF, [β-D-Asp3,(E)-Dhb7]MC-RR, MC-RR, MC-LY, MC-YR, MC-LY(Prg), [Anda5]MC-LY(Prg), [Amba5]MC-LY(Prg), [Apha5]MC-LF and [Apda5]MC-LF.

The data uploaded here is part of the following manuscript:

S. Jaeger-Honz, R. Hackett, R. Fotler, D. R. Dietrich, Falk Schreiber: Conformation and binding of 12 Microcystin (MC) congeners to PPP1 using molecular dynamics simulations: a potential approach in support of an improved MC risk assessment.  Chemico-Biological Interactions 407: 15 pages, 2025. doi: 10.1016/j.cbi.2025.111372