Additional file 1 of Computational design of constitutively active mutants of Dopamine D2 receptor inspired by ligand-independent activation mechanisms

Additional file 1: Figures S1-S20 and Tables S1-S4. Figure S1. Free energy landscapes of eleven D2R mutants predicted by in silicon residue scanning projected along microswitches. Figure S2. mScarlet-D2R-SmBiT receptor activity upon vehicle or quinpirole stimulation and Receptor expression normalized baseline activity of three different D2R mutants. Figure S3: Mutant expression and ligand response. Figures S4-S19. Strings averaged over hundreds of iterations for all studied D2R systems initiated from the active structure. Figure S20. Mutation-specific allosteric signal pathways from the extracellular to intracellular domains in the mutant T692.39E. Table S1. Total simulation time for each D2R system. Table S2. Local functional microswitches used to characterize the free energy landscapes. Table S3. Experimental structures of active and inactive D2R and D3R used for structural comparison. Table S4. Twelve contact pairs extracted from structural analysis important for the stability of the inactive state with selected residues in bold for in-silico residue scanning.