Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

doi:10.1371/journal.pcbi.1001053

Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations

Figure 4

Agonist interactions with helices III and VII.

Panel A: Hydrogen-bond interaction network between Asp(3.32) and Asn(7.39) and carazolol in β₂AR (left) and cyanopindolol in β₁AR (right). Panel B: MD snapshot of the hydrogen-bond interaction network between isoprenaline and Asp(3.32), Asn(7.39) and internal water molecules in β₂AR (left) and β₁AR (right).

doi: https://doi.org/10.1371/journal.pcbi.1001053.g004