Nullspace Sampling with Holonomic Constraints Reveals Molecular Mechanisms of Protein Gαs
Fig 4
Comparison of the KGS, iMC and CONCOORD active and inactive Gs ensembles.
a) Conformational ensembles of free, apo Gαs protein obtained from KGS sampling starting from the active (orange) and inactive (gray) states. Spread of sampling over 20,000 samples is shown for the Gαs AH-domain and the α5-helix of the Gαs Ras-domain. b) The same as a), but for iMC and CONCOORD sampling. For visualization, we superimposed the Gαs Ras-domains within the ensembles.