Figure 5.

(A) Superposition of the last frames of three 50 ns trajectories of the compound 18-hCD73 complex in the closed form. The trajectories have been aligned by superposing the Cα atoms to the initial state. Proteins are represented as a gray ribbon, interacting residues as gray lines, and ligands of replicates 1–3 as orange, green, and blue sticks, respectively. (B) Percentage of H-bonds between compound 18 and hCD73 residues during the three replicates. Only residues interacting with on average >10% of the simulations are shown. (C) RMSDs of compound 18 heavy atoms over time in the three replicates. (D) RMSFs of compound 18 heavy atoms in the three replicates. The atom numbers of atoms with higher RMSFs are reported in the two-dimensional depiction of the p-I-benzyl moiety. (E) RMSDs of the heavy atoms of the nucleotide scaffold (all heavy atoms except the p-I-benzyl) in the three replicates.